BioLiP

PDB

BioLiP

PDB CCD ID:

9NJ

Number of entries in BioLiP:

Chemical formula:

C29 H35 F N4 O5

InChI:

InChI=1S/C29H35FN4O5/c1-38-24-15-13-21(28(33-24)39-2)26-32-22-16-19(30)10-14-23(22)34(26)25(17-6-4-3-5-7-17)27(35)31-20-11-8-18(9-12-20)29(36)37/h10,13-18,20,25H,3-9,11-12H2,1-2H3,(H,31,35)(H,36,37)/t18-,20-,25-/m0/s1

InChIKey:

JHVYRIYZUSZRSR-KHOMTPLRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(c(n1)OC)c2nc3cc(ccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)C(=O)O)F
OpenEye OEToolkits 2.0.6	COc1ccc(c(n1)OC)c2nc3cc(ccc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)C(=O)O)F
CACTVS 3.385	COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](CC5)C(O)=O
CACTVS 3.385	COc1ccc(c(OC)n1)c2nc3cc(F)ccc3n2[C@@H](C4CCCCC4)C(=O)N[C@H]5CC[C@@H](CC5)C(O)=O
ACDLabs 12.01	n3c5c(n(C(C(=O)NC1CCC(CC1)C(O)=O)C2CCCCC2)c3c4ccc(OC)nc4OC)ccc(c5)F

Name:

trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid

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).