SEQ2FUN

BioLiP

PDB CCD ID: LPM
Number of entries in BioLiP: 1
Chemical formula: C8 H17 N O S2
InChI: InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1
InChIKey: VLYUGYAKYZETRF-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=O)CCCC[CH](S)CCS
ACDLabs 10.04O=C(N)CCCCC(S)CCS
OpenEye OEToolkits 1.5.0C(CCC(=O)N)CC(CCS)S
OpenEye OEToolkits 1.5.0C(CCC(=O)N)C[C@H](CCS)S
CACTVS 3.341NC(=O)CCCC[C@@H](S)CCS
Name:6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
DrugBank: DB08120
ZINC: ZINC000003869863
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).