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BioLiP

PDB CCD ID: 3B9
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N6 O2
InChI: InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
InChIKey: FDJWFDQRPKKBFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N
ACDLabs 10.04O=C(c2ccc(Oc1ccccc1)cc2)NCC(c3nc4nc(nc(c4cc3)N)N)(C)C
CACTVS 3.341CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3
Name:N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
DrugBank: DB07041
ZINC: ZINC000053683794
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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