SEQ2FUN

BioLiP

PDB CCD ID: VZZ
Number of entries in BioLiP: 2
Chemical formula: C12 H22 O4 S
InChI: InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
InChIKey: XSZQJZYGKSSUAF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCCCCCCCCCCC(=O)O)S
OpenEye OEToolkits 1.5.0C(CCCCCOC(=O)S)CCCCC(=O)O
CACTVS 3.341OC(=O)CCCCCCCCCCOC(S)=O
Name:11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
DrugBank: DB08712
ZINC: ZINC000053683316
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).