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BioLiP

PDB CCD ID: AX4
Number of entries in BioLiP: 4
Chemical formula: C11 H12 N4 S
InChI: InChI=1S/C11H12N4S/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H4,12,13,14,15)
InChIKey: HJJXDVNITYURLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04S(c1nc(nc(N)c1)N)c2ccc(cc2)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)Sc2cc(nc(n2)N)N
CACTVS 3.341Cc1ccc(Sc2cc(N)nc(N)n2)cc1
Name:6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL578789
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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