BioLiP

PDB

BioLiP

PDB CCD ID:

WHZ

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl2 N O3

InChI:

InChI=1S/C14H15Cl2NO3/c15-10-6-5-8(7-11(10)16)13(18)17-12-4-2-1-3-9(12)14(19)20/h5-7,9,12H,1-4H2,(H,17,18)(H,19,20)/t9-,12+/m1/s1

InChIKey:

UNBOSHDTTWSTJX-SKDRFNHKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(=O)NC2CCCCC2C(=O)O)Cl)Cl
CACTVS 3.385	OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01	O=C(NC1CCCCC1C(=O)O)c1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(=O)N[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl

Name:

(1R,2S)-2-(3,4-dichlorobenzamido)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).