Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-p-Tolyl-pyrrolidine-1-carboxamide.

ABSTRACT: In the title mol-ecule, C(12)H(16)N(2)O, the pyrrolidine ring has a half-chair conformation. In the crystal, mol-ecules are linked into C(4) chains along [001] by N-H?O hydrogen bonds.

SUBMITTER: Li YF

PROVIDER: S-EPMC3344428 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-p-Tolyl-pyrrolidine-1-carboxamide.

Li Yu-Feng YF

Acta crystallographica. Section E, Structure reports online 20120404 Pt 5

In the title mol-ecule, C(12)H(16)N(2)O, the pyrrolidine ring has a half-chair conformation. In the crystal, mol-ecules are linked into C(4) chains along [001] by N-H⋯O hydrogen bonds. ...[more]

PMID: 22590190

Similar Datasets

N-(2,3,4-Trifluoro-phen-yl)pyrrolidine-1-carboxamide.

Project description:In the title compound, C(11)H(11)F(3)N(2)O, a urea derivative, the best plane through the pyrrole ring makes a dihedral angle of 9.69?(13)° with the benzene ring. The amino H atom is shielded, so that it is not involved in any hydrogen-bonding inter-actions.

| S-EPMC3254353 | biostudies-literature

(S)-5-Oxo-N-phenyl-pyrrolidine-2-carboxamide.

Project description:The title compound, C(11)H(12)N(2)O(2), shows an S configuration, in which the pyrrolidinone ring is twisted with respect to the phenyl plane, making a dihedral angle of 70.73?(7)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, building up a layer parallel to (001).

| S-EPMC3201468 | biostudies-literature

N-(4-Chloro-phen-yl)pyrrolidine-1-carboxamide.

Project description:In the title mol-ecule, C(11)H(13)ClN(2)O, the five-membered ring has an envelope conformation. In the crystal, mol-ecules are linked into chains along [100] by inter-molecular N-H?O hydrogen bonds.

| S-EPMC3151799 | biostudies-other

(2R)-N-(2-Benzoyl-phen-yl)-1-benzyl-pyrrolidine-2-carboxamide.

Project description:In the title compound, C(25)H(24)N(2)O(2), the dihedral angle between the two benzene rings of the benzophenone moiety is 59.10?(6)°. An intra-molecular, bifurcated N-H?(O,N) hydrogen bond, which generates S(6) and S(5) rings, respectively, helps to establish the overall conformation of the mol-ecule.

| S-EPMC3200612 | biostudies-literature

1-(4-Bromo-benzo-yl)-2-phenyl-pyrrolidine-2-carboxamide.

Project description:In the title compound, C(18)H(17)BrN(2)O(2), which is a potential -human immunodeficiency virus type 1 (HIV-1) non-nucleoside reverse transcriptase inhibitor, the pyrrolidine ring exhibits an envelope conformation. In the crystal structure, inter-molecular N-H?O hydrogen bonds [N?O = 2.861?(3)?Å] link the mol-ecules into centrosymmetric dimers.

| S-EPMC2960799 | biostudies-other

(E)-3-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-2,2-dimethyl-N-p-tolyl-cyclo-propane-carboxamide.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(16)H(17)ClF(3)NO. The benzene ring in each mol-ecule makes a dihedral angle of 66.6 (3)° [116.3 (4)° in the second mol-ecule] with the plane of the cyclo-propane ring. The F atoms of the CF(3) groups are disordered equally over two positions. The amide hydrogen is linked with the amide oxygen in another mol-ecule by an inter-molecular N-H⋯O hydrogen bond. The packing can be described as a dimeric arrangement of mol-ecules linked through N-H⋯O hydrogen bonds.

| S-EPMC2960375 | biostudies-literature

p-Tolyl bis-(p-tolyl-amido)phosphate.

Project description:In the title compound, C(21)H(23)N(2)O(2)P, the P atom exhibits tetra-hedral coordination; the P-N bond lengths are relatively short [1.6297?(13) and 1.6424?(13)?Å]. In the crystal, adjacent mol-ecules are linked by N-H?O hydrogen bonds into a zigzag chain running along the c axis.

| S-EPMC2977144 | biostudies-literature

p-Tolyl bis-(o-tolyl-amido)-phosphinate.

Project description:In the title compound, C(21)H(23)N(2)O(2)P, the P atom has a distorted tetra-hedral configuration. The O atom of the OC(6)H(4)-4-CH(3) group and the N atoms show sp(2) character. In the crystal, adjacent mol-ecules are linked by N-H?O hydrogen bonds into helical chains parallel to the b axis.

| S-EPMC3006771 | biostudies-literature

Computer-Aided Design of Orally Bioavailable Pyrrolidine Carboxamide Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Pharmacokinetic Profiles.

Project description:We have carried out a computational structure-based design of new potent pyrrolidine carboxamide (PCAMs) inhibitors of enoyl-acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis (MTb). Three-dimensional (3D) models of InhA-PCAMx complexes were prepared by in situ modification of the crystal structure of InhA-PCAM1 (Protein Data Bank (PDB) entry code: 4U0J), the reference compound of a training set of 20 PCAMs with known experimental inhibitory potencies (IC50(exp)). First, we built a gas phase quantitative structure-activity relationships (QSAR) model, linearly correlating the computed enthalpy of the InhA-PCAM complex formation and the IC50(exp). Further, taking into account the solvent effect and loss of inhibitor entropy upon enzyme binding led to a QSAR model with a superior linear correlation between computed Gibbs free energies (??Gcom) of InhA-PCAM complex formation and IC50(exp) (pIC50(exp) = -0.1552·??Gcom + 5.0448, R² = 0.94), which was further validated with a 3D-QSAR pharmacophore model generation (PH4). Structural information from the models guided us in designing of a virtual combinatorial library (VL) of more than 17 million PCAMs. The VL was adsorption, distribution, metabolism and excretion (ADME) focused and reduced down to 1.6 million drug like orally bioavailable analogues and PH4 in silico screened to identify new potent PCAMs with predicted IC50(pre) reaching up to 5 nM. Combining molecular modeling and PH4 in silico screening of the VL resulted in the proposed novel potent antituberculotic agent candidates with favorable pharmacokinetic profiles.

| S-EPMC4691139 | biostudies-literature

(S)-N-(2,5-Dimethylphenyl)-1-(quinoline-8-ylsulfonyl)pyrrolidine-2-carboxamide as a small molecule inhibitor probe for the study of respiratory syncytial virus infection.

Project description:A high-throughput, cell-based screen was used to identify chemotypes as inhibitors for human respiratory syncytial virus (hRSV). Optimization of a sulfonylpyrrolidine scaffold resulted in compound 5o that inhibited a virus-induced cytopathic effect in the entry stage of infection (EC?? = 2.3 ± 0.8 ?M) with marginal cytotoxicity (CC?? = 30.9 ± 1.1 ?M) and reduced viral titer by 100-fold. Compared to ribavirin, sulfonylpyrrolidine 5o demonstrated an improved in vitro potency and selectivity index.

| S-EPMC3506029 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data