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BioLiP

PDB CCD ID: AX6
Number of entries in BioLiP: 4
Chemical formula: C12 H14 N4 O S
InChI: InChI=1S/C12H14N4OS/c1-17-9-4-2-8(3-5-9)7-18-11-6-10(13)15-12(14)16-11/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKey: SMBANLHZRGNZKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(CSc2cc(N)nc(N)n2)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CSc2cc(nc(n2)N)N
ACDLabs 10.04S(c1nc(nc(N)c1)N)Cc2ccc(OC)cc2
Name:6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL577502
ZINC: ZINC000045290191
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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