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BioLiP

PDB CCD ID: AX5
Number of entries in BioLiP: 4
Chemical formula: C11 H12 N4 S
InChI: InChI=1S/C11H12N4S/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
InChIKey: ATPMWVFWJFZLJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04S(c1nc(nc(N)c1)N)Cc2ccccc2
CACTVS 3.341Nc1cc(SCc2ccccc2)nc(N)n1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSc2cc(nc(n2)N)N
Name:6-(benzylsulfanyl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL566948
ZINC: ZINC000001670209
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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