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BioLiP

PDB CCD ID: KA5
Number of entries in BioLiP: 2
Chemical formula: C17 H18 Cl N5 O2
InChI: InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
InChIKey: ZQYDKYDSKVGDJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N)OC
CACTVS 3.352COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Name:5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine
ChEMBL: CHEMBL138060
ZINC: ZINC000003814851
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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