SEQ2FUN

BioLiP

PDB CCD ID: SS9
Number of entries in BioLiP: 6
Chemical formula: C8 H20 N2 S
InChI: InChI=1S/C8H20N2S/c9-5-4-7-10-6-2-1-3-8-11/h10-11H,1-9H2
InChIKey: UEAAWEWNMXIYCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCNCCCCCS
ACDLabs 12.01C(N)CCNCCCCCS
OpenEye OEToolkits 1.9.2C(CCNCCCN)CCS
Name:5-[(3-aminopropyl)amino]pentane-1-thiol
ChEMBL: CHEMBL3040253
ZINC: ZINC000096282269
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).