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BioLiP

PDB CCD ID: COG
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N5 O2
InChI: InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
InChIKey: YBJANOUTWRTBDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
ACDLabs 10.04n3c1c(cc(cc1)N(Cc2cc(OC)ccc2OC)C)c(nc3N)N
OpenEye OEToolkits 1.5.0CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N
Name:2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE
ChEMBL: CHEMBL325434
DrugBank: DB02427
ZINC: ZINC000002047759
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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