SEQ2FUN

BioLiP

PDB CCD ID: Q7Y
Number of entries in BioLiP: 1
Chemical formula: C10 H22 N2 O S
InChI: InChI=1S/C10H22N2OS/c11-6-4-8-12-7-3-1-2-5-10(13)9-14/h12,14H,1-9,11H2
InChIKey: OOZNPNMKAJIVIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCNCCCCCC(=O)CS
OpenEye OEToolkits 2.0.7C(CCC(=O)CS)CCNCCCN
ACDLabs 12.01C(C(CS)=O)CCCCNCCCN
Name:7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one
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).