BioLiP

PDB

BioLiP

PDB CCD ID:

KWX

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl F N O3

InChI:

InChI=1S/C14H15ClFNO3/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1

InChIKey:

YFVRICTZIFANOE-VHSXEESVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2ccc(F)c(Cl)c2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)Cl)F
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1C(=O)Nc2ccc(F)c(Cl)c2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=O)C2CCCCC2C(=O)O)Cl)F
ACDLabs 12.01	OC(=O)C1CCCCC1C(=O)Nc1ccc(F)c(Cl)c1

Name:

(1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

ZINC:

ZINC000004724920

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).