BioLiP

PDB

BioLiP

PDB CCD ID:

9L4

Number of entries in BioLiP:

Chemical formula:

C28 H23 Cl2 F2 N3 O3

InChI:

InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1

InChIKey:

OLLRSJLKNAIFCJ-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5Cl)C(=O)O)F)F)Cl
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5Cl)C(=O)O)F)F)Cl
CACTVS 3.385	OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(Cl)c1
CACTVS 3.385	OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(Cl)c1
ACDLabs 12.01	n3(C(C(=O)Nc1c(Cl)cc(C(O)=O)cc1)C2CCCCC2)c5cc(c(cc5nc3c4ccc(Cl)cc4)F)F

Name:

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

ChEMBL:

CHEMBL1668243

ZINC:

ZINC000066099204

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).