BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5E

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c1-19-8-7-18-16(19)14(11-5-3-2-4-6-11)20-10-12(15(17)22)9-13(20)21/h2-8,12,14H,9-10H2,1H3,(H2,17,22)/t12-,14-/m0/s1

InChIKey:

WFFNOQGVJJRMPK-JSGCOSHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1ccnc1[C@@H](c2ccccc2)N3C[C@H](CC3=O)C(=O)N
CACTVS 3.385	Cn1ccnc1[C@H](N2C[C@H](CC2=O)C(N)=O)c3ccccc3
ACDLabs 14.52	NC(=O)C1CC(=O)N(C1)C(c1nccn1C)c1ccccc1
OpenEye OEToolkits 3.1.0.0	Cn1ccnc1C(c2ccccc2)N3CC(CC3=O)C(=O)N
CACTVS 3.385	Cn1ccnc1[CH](N2C[CH](CC2=O)C(N)=O)c3ccccc3

Name:

(3S)-1-[(S)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide

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).