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BioLiP

PDB CCD ID: VG9
Number of entries in BioLiP: 3
Chemical formula: C19 H24 N6 O2
InChI: InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
ACDLabs 10.04n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
OpenEye OEToolkits 1.5.0CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC
Name:6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL279679
ZINC: ZINC000003814952
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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