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BioLiP Library

PDB CCD ID: O53
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N3 O
InChI: InChI=1S/C16H17N3O/c1-10(2)11-5-7-12(8-6-11)14-18-15-13(16(20)19-14)4-3-9-17-15/h3-10,14H,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKey: UWKUUJNROWNYPA-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2
CACTVS 3.385CC(C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2
CACTVS 3.385CC(C)c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2
Name:(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
ZINC: ZINC000025969197
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)(download the PDF file).
  • 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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