BioLiP

PDB

BioLiP

PDB CCD ID:

9LA

Number of entries in BioLiP:

Chemical formula:

C28 H25 Cl F2 N2 O3

InChI:

InChI=1S/C28H25ClF2N2O3/c29-20-10-6-18(7-11-20)27-32-24-14-22(30)23(31)15-25(24)33(27)26(17-4-2-1-3-5-17)16-36-21-12-8-19(9-13-21)28(34)35/h6-15,17,26H,1-5,16H2,(H,34,35)/t26-/m1/s1

InChIKey:

DLAMZHRFSSYYFX-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc3cc(c(cc3n2C(COc4ccc(cc4)C(=O)O)C5CCCCC5)F)F)Cl
ACDLabs 12.01	n3(C(C1CCCCC1)COc2ccc(cc2)C(O)=O)c5cc(F)c(cc5nc3c4ccc(cc4)Cl)F
CACTVS 3.385	OC(=O)c1ccc(OC[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc3cc(c(cc3n2[C@H](COc4ccc(cc4)C(=O)O)C5CCCCC5)F)F)Cl
CACTVS 3.385	OC(=O)c1ccc(OC[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)cc1

Name:

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