BioLiP

PDB

BioLiP

PDB CCD ID:

B6X

Number of entries in BioLiP:

Chemical formula:

C11 H20 O4 S

InChI:

InChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1

InChIKey:

YVPPUISYPJOKND-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC[C@H](CC(O)=O)SCC(O)=O
ACDLabs 12.01	O=C(O)CSC(CC(=O)O)CCCCCC
OpenEye OEToolkits 2.0.6	CCCCCC[C@H](CC(=O)O)SCC(=O)O
OpenEye OEToolkits 2.0.6	CCCCCCC(CC(=O)O)SCC(=O)O
CACTVS 3.385	CCCCCC[CH](CC(O)=O)SCC(O)=O

Name:

(3R)-3-[(carboxymethyl)sulfanyl]nonanoic 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).