BioLiP

PDB

BioLiP

PDB CCD ID:

UZM

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl2 N2 O3 S

InChI:

InChI=1S/C14H18Cl2N2O3S/c15-10-2-3-11(12(16)8-10)9(7-14(20)18-21)6-13(19)17-4-1-5-22/h2-3,8-9,21-22H,1,4-7H2,(H,17,19)(H,18,20)/t9-/m0/s1

InChIKey:

IGKGDGVXYQXVLZ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)C(CC(=O)NCCCS)CC(=O)NO
CACTVS 3.385	ONC(=O)C[CH](CC(=O)NCCCS)c1ccc(Cl)cc1Cl
ACDLabs 12.01	c1c(cc(c(c1)C(CC(NO)=O)CC(=O)NCCCS)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cl)Cl)[C@@H](CC(=O)NCCCS)CC(=O)NO
CACTVS 3.385	ONC(=O)C[C@H](CC(=O)NCCCS)c1ccc(Cl)cc1Cl

Name:

(3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide

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).