BioLiP

PDB

BioLiP

PDB CCD ID:

KLX

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl O4

InChI:

InChI=1S/C20H21ClO4/c21-15-5-4-8-17(12-15)24-13-14-11-18(9-10-19(14)20(22)23)25-16-6-2-1-3-7-16/h1-8,12,14,18-19H,9-11,13H2,(H,22,23)/t14-,18+,19-/m1/s1

InChIKey:

IIMAZIDTCFIPHU-MDASCCDHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CC[CH](C[CH]1COc2cccc(Cl)c2)Oc3ccccc3
ACDLabs 12.01	Clc1cccc(c1)OCC1CC(Oc2ccccc2)CCC1C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)O[C@H]2CC[C@H]([C@H](C2)COc3cccc(c3)Cl)C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CC[C@@H](C[C@@H]1COc2cccc(Cl)c2)Oc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OC2CCC(C(C2)COc3cccc(c3)Cl)C(=O)O

Name:

(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-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).