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BioLiP

PDB CCD ID: TQ3
Number of entries in BioLiP: 2
Chemical formula: C14 H12 N4 S
InChI: InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
InChIKey: BUFDQCGCADQQQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
CACTVS 3.341Nc1nc(N)c2c(Sc3ccccc3)cccc2n1
ACDLabs 10.04n3c2c(c(Sc1ccccc1)ccc2)c(nc3N)N
Name:5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
ChEMBL: CHEMBL100239
DrugBank: DB04163
ZINC: ZINC000005974663
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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