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BioLiP

PDB CCD ID: J3C
Number of entries in BioLiP: 3
Chemical formula: C18 H19 N3 O2
InChI: InChI=1S/C18H19N3O2/c1-10-11(2)21-9-8-13-15(18(21)19-10)20-14(17(23)16(13)22)12-6-4-3-5-7-12/h3-9,14,16-17,20,22-23H,1-2H3/t14-,16+,17+/m0/s1
InChIKey: FHHGNULEXOWEKU-USXIJHARSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23)c4ccccc4)c1C
OpenEye OEToolkits 2.0.7Cc1c(n2ccc3c(c2n1)NC(C(C3O)O)c4ccccc4)C
CACTVS 3.385Cc1nc2n(ccc3[CH](O)[CH](O)[CH](Nc23)c4ccccc4)c1C
OpenEye OEToolkits 2.0.7Cc1c(n2ccc3c(c2n1)N[C@H]([C@H]([C@@H]3O)O)c4ccccc4)C
Name:(7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
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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