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BioLiP

PDB CCD ID: MXA
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O2
InChI: InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC
CACTVS 3.341COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC
Name:6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL7492
DrugBank: DB03695
ZINC: ZINC000000000640
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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