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BioLiP

PDB CCD ID: EDC
Number of entries in BioLiP: 0
Chemical formula: C11 H14 N3 O7 P
InChI: InChI=1S/C11H14N3O7P/c15-7-5-10(21-8(7)6-20-22(17,18)19)14-3-1-9-12-2-4-13(9)11(14)16/h1-4,7-8,10,15H,5-6H2,(H2,17,18,19)/t7-,8+,10+/m0/s1
InChIKey: GFTHJCBXWZWVBW-QXFUBDJGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=Cc3nccn3C2=O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=Cc3nccn3C2=O
OpenEye OEToolkits 1.7.6c1cn2c(n1)C=CN(C2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6c1cn2c(n1)C=CN(C2=O)C3CC(C(O3)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC3OC(N2C(=O)n1c(ncc1)C=C2)CC3O
Name:N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE;
6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)imidazo[1,2-c]pyrimidin-5(6H)-one
ZINC: ZINC000098208822
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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