BioLiP

PDB

BioLiP

PDB CCD ID:

W9R

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl2 N O3

InChI:

InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1

InChIKey:

VSMUYYFJVFSVCA-NWDGAFQWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl)c2
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)NC(=O)C2CCCCC2C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc2cc(Cl)cc(Cl)c2
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CCCC[C@H]2C(=O)O

Name:

(1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-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).