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BioLiP

PDB CCD ID: 47C
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N3 O8 P
InChI: InChI=1S/C12H18N3O8P/c1-2-5-21-14-10-3-4-15(12(17)13-10)11-6-8(16)9(23-11)7-22-24(18,19)20/h2-4,8-9,11,16H,1,5-7H2,(H,13,14,17)(H2,18,19,20)/t8-,9+,11+/m0/s1
InChIKey: KSHWPNLXBHANGL-IQJOONFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C=CCONC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.6.1C=CCONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O
ACDLabs 10.04O=C1N=C(NOC/C=C)C=CN1C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.352O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NOCC=C
CACTVS 3.352O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NOCC=C
Name:2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
ZINC: ZINC000058638460
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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