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BioLiP

PDB CCD ID: YF3
Number of entries in BioLiP: 0
Chemical formula: C9 H16 N4 S
InChI: InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)
InChIKey: BGGAKPFEDJLRDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1c(N)c(cnc1C)CNC(C)CS
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CNC(C)CS
CACTVS 3.341C[C@@H](CS)NCc1cnc(C)nc1N
CACTVS 3.341C[CH](CS)NCc1cnc(C)nc1N
Name:2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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