BioLiP

PDB

BioLiP

PDB CCD ID:

JVO

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl N4 O2

InChI:

InChI=1S/C21H23ClN4O2/c1-14(2)26-20-11-16(22)5-8-19(20)25-21(26)24-12-17(27)13-28-18-6-3-15(4-7-18)9-10-23/h3-8,11,14,17,27H,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1

InChIKey:

SYDWHCIVWIRKCC-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)n1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl
OpenEye OEToolkits 2.0.7	CC(C)n1c2cc(ccc2nc1NC[C@@H](COc3ccc(cc3)CC#N)O)Cl
CACTVS 3.385	CC(C)n1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
CACTVS 3.385	CC(C)n1c(NC[C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13

Name:

2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile

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).