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BioLiP

PDB CCD ID: 3WJ
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N5 O
InChI: InChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-6-5-10(19)11-12(15)16-7-17-13(11)18/h1-7H,14H2,(H2,15,16,17)
InChIKey: VKOOVQQNRDYNBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23
OpenEye OEToolkits 1.9.2c1cc(ccc1N)N2C=CC(=O)c3c2ncnc3N
ACDLabs 12.01O=C2c1c(ncnc1N)N(C=C2)c3ccc(N)cc3
Name:4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one
ChEMBL: CHEMBL3353016
ZINC: ZINC000136785940
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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