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BioLiP

PDB CCD ID: CDC
Number of entries in BioLiP: 29
Chemical formula: C14 H26 N4 O11 P2
InChI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
CACTVS 3.341C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
CACTVS 3.341C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
ACDLabs 10.04[O-]P(=O)(OCC[N+](C)(C)C)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
Name:[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
ChEMBL: CHEMBL1231700
DrugBank: DB12153
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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