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BioLiP

PDB CCD ID: YCO
Number of entries in BioLiP: 0
Chemical formula: C15 H16 N3 O8 P
InChI: InChI=1S/C15H16N3O8P/c19-9-5-13(26-12(9)7-24-27(21,22)23)18-6-11-14(17-15(18)20)16-8-3-1-2-4-10(8)25-11/h1-4,6,9,12-13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,12+,13+/m0/s1
InChIKey: CEYLCTLUVICBGV-ZWKOPEQDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)N=C3C(=CN(C(=O)N3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O2
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)N=C3C(=CN(C(=O)N3)C4CC(C(O4)COP(=O)(O)O)O)O2
ACDLabs 12.01O=P(O)(O)OCC4OC(N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O
Name:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
ZINC: ZINC000098209635
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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