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BioLiP

PDB CCD ID: 8G7
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N2 O3
InChI: InChI=1S/C19H24N2O3/c1-12(2)10-13-11-19(3,7-9-22)24-16-14-6-5-8-20-17(14)21(4)18(23)15(13)16/h5-6,8,10,13,22H,7,9,11H2,1-4H3/t13-,19+/m1/s1
InChIKey: VYFXCJIONADTCE-YJYMSZOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3cccnc13
OpenEye OEToolkits 2.0.7CC(=CC1CC(OC2=C1C(=O)N(c3c2cccn3)C)(C)CCO)C
OpenEye OEToolkits 2.0.7CC(=C[C@@H]1C[C@](OC2=C1C(=O)N(c3c2cccn3)C)(C)CCO)C
CACTVS 3.385CN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3cccnc13
Name:(2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
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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