BioLiP

PDB

BioLiP

PDB CCD ID:

S6R

Number of entries in BioLiP:

Chemical formula:

C34 H31 Cl N2 O5

InChI:

InChI=1S/C34H31ClN2O5/c35-29-8-4-7-28(22-29)26-11-13-27(14-12-26)32(39)37-19-17-34(18-20-37,33(40)41)36-31(38)21-24-9-15-30(16-10-24)42-23-25-5-2-1-3-6-25/h1-16,22H,17-21,23H2,(H,36,38)(H,40,41)

InChIKey:

GRMOWKNKIVEDRP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2ccc(cc2)CC(=O)NC3(CCN(CC3)C(=O)c4ccc(cc4)c5cccc(c5)Cl)C(=O)O
CACTVS 3.385	OC(=O)C1(CCN(CC1)C(=O)c2ccc(cc2)c3cccc(Cl)c3)NC(=O)Cc4ccc(OCc5ccccc5)cc4

Name:

1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-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).