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BioLiP

PDB CCD ID: TQ6
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N5 O S
InChI: InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
InChIKey: CZLWCJRHDBTCGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N
CACTVS 3.341Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
ACDLabs 10.04n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3
Name:5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE
ChEMBL: CHEMBL328827
DrugBank: DB02001
ZINC: ZINC000008642910
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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