BioLiP

PDB

BioLiP

PDB CCD ID:

3GN

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O

InChI:

InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m0/s1

InChIKey:

JNAHVYVRKWKWKQ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0	CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04	O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341	C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0	C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N

Name:

2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide

ChEMBL:

CHEMBL497608

ZINC:

ZINC000036470974

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).