BioLiP

PDB

BioLiP

PDB CCD ID:

OOF

Number of entries in BioLiP:

Chemical formula:

C28 H24 Cl F2 N3 O3

InChI:

InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1

InChIKey:

OZGKPOZAIWDSQB-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl
CACTVS 3.370	OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl
ACDLabs 12.01	O=C(O)c1ccc(cc1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5
CACTVS 3.370	OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1

Name:

4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid

ChEMBL:

CHEMBL1615153

ZINC:

ZINC000064746593

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).