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BioLiP

PDB CCD ID: 6TN
Number of entries in BioLiP: 4
Chemical formula: C19 H23 N3 O4
InChI: InChI=1S/C19H23N3O4/c1-4-26-19-20-9-12-10-22(6-5-15(12)21-19)18(25)14-7-13(11(2)3)16(23)8-17(14)24/h7-9,11,23-24H,4-6,10H2,1-3H3
InChIKey: BNTRGXQGSZZFCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ncc2CN(CCc2n1)C(=O)c3cc(C(C)C)c(O)cc3O
OpenEye OEToolkits 2.0.5CCOc1ncc2c(n1)CCN(C2)C(=O)c3cc(c(cc3O)O)C(C)C
Name:[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone
ChEMBL: CHEMBL4763114
ZINC: ZINC000584904904
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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