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BioLiP

PDB CCD ID: 3RF
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N7
InChI: InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27)
InChIKey: CWKAMSLBSGZMJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5
ACDLabs 12.01n1c(nc4c(c1Nc2nnc(c2)C3CC3)cccc4)Nc5ccc(N)cc5
Name:N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
ChEMBL: CHEMBL5274568
ZINC: ZINC000222072587
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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