BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEQ

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2

InChI:

InChI=1S/C13H15N3O2/c1-18-13(17)8-2-3-10-11(6-8)16-12(15-10)9-4-5-14-7-9/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16)/t9-/m0/s1

InChIKey:

FBNLOINYSAGAMH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc2c(c1)nc([nH]2)C3CCNC3
CACTVS 3.385	COC(=O)c1ccc2[nH]c(nc2c1)[C@H]3CCNC3
CACTVS 3.385	COC(=O)c1ccc2[nH]c(nc2c1)[CH]3CCNC3
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc2c(c1)nc([nH]2)[C@H]3CCNC3

Name:

methyl 2-[(3~{S})-pyrrolidin-3-yl]-1~{H}-benzimidazole-5-carboxylate

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).