BioLiP

PDB

BioLiP

PDB CCD ID:

HSI

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl O3

InChI:

InChI=1S/C24H25ClO3/c1-2-3-4-5-6-21(17-23(26)27)24(28)20-13-9-18(10-14-20)7-8-19-11-15-22(25)16-12-19/h9-16,21H,2-6,17H2,1H3,(H,26,27)/t21-/m1/s1

InChIKey:

UOBFNJXLVSPHNN-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCC[C@H](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0	CCCCCCC(CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl
OpenEye OEToolkits 1.5.0	CCCCCC[C@H](CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl
ACDLabs 10.04	Clc2ccc(C#Cc1ccc(C(=O)C(CC(=O)O)CCCCCC)cc1)cc2
CACTVS 3.341	CCCCCC[CH](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2

Name:

(3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACID;
(4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXOBUTANOIC ACID

ZINC:

ZINC000013679402

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).