BioLiP

PDB

BioLiP

PDB CCD ID:

O3A

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1

InChIKey:

VZIWWLIHHFDZEO-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C(=O)[C@H]1CCNC1)c2ccccc2
OpenEye OEToolkits 2.0.6	CN(c1ccccc1)C(=O)[C@H]2CCNC2
OpenEye OEToolkits 2.0.6	CN(c1ccccc1)C(=O)C2CCNC2
CACTVS 3.385	CN(C(=O)[CH]1CCNC1)c2ccccc2
ACDLabs 12.01	N(C(C1CCNC1)=O)(c2ccccc2)C

Name:

(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide

ZINC:

ZINC000062112029

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).