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BioLiP

PDB CCD ID: TQ4
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N4 S
InChI: InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
InChIKey: UOJFGEAPSYQDIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
ACDLabs 10.04n3c2c(c(Sc1ccc(cc1)C)ccc2)c(nc3N)N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
Name:5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
ChEMBL: CHEMBL83547
DrugBank: DB04306
ZINC: ZINC000000172633
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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