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BioLiP

PDB CCD ID: 94O
Number of entries in BioLiP: 0
Chemical formula: C19 H16 N3 O8 P
InChI: InChI=1S/C19H16N3O8P/c23-13-6-15(30-14(13)8-29-31(26,27)28)22-7-9-5-12-16(20-18(9)21-19(22)25)10-3-1-2-4-11(10)17(12)24/h1-5,7,13-15,23H,6,8H2,(H2,26,27,28)/t13-,14+,15+/m0/s1
InChIKey: WDLPMEJMNGIHMS-RRFJBIMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3C=C4C(=O)c5ccccc5C4=NC3=NC2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)C5CC(C(O5)COP(=O)(O)O)O
ACDLabs 12.01P(O)(OCC1C(CC(O1)N5C(=O)N=C2C(C=C4C(=N2)c3ccccc3C4=O)=C5)O)(O)=O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3C=C4C(=O)c5ccccc5C4=NC3=NC2=O
Name:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione
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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