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BioLiP

PDB CCD ID: 5DB
Number of entries in BioLiP: 0
Chemical formula: C11 H17 N2 O8 P
InChI: InChI=1S/C11H17N2O8P/c1-6-4-13(11(15)12-10(6)19-2)9-3-7(14)8(21-9)5-20-22(16,17)18/h4,7-9,14H,3,5H2,1-2H3,(H2,16,17,18)/t7-,8+,9+/m0/s1
InChIKey: ZEXYXJZBCLRLBU-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC1=NC(=O)N(C=C1C)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)N=C1OC)C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.385COC1=NC(=O)N(C=C1C)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
ACDLabs 12.01P(O)(O)(OCC1OC(CC1O)N2C(N=C(C(=C2)C)OC)=O)=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)N=C1OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one
ZINC: ZINC000584905053
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)(download the PDF file).
  • 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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