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BioLiP

PDB CCD ID: 8CP
Number of entries in BioLiP: 2
Chemical formula: C9 H17 N4 O12 P3
InChI: InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-28(21,22)25-27(19,20)12-26(16,17)18/h1-2,5-6,8,14H,3-4H2,(H,21,22)(H2,10,11,15)(H4,12,16,17,18,19,20)/t5-,6+,8+/m0/s1
InChIKey: ICHPBSCTWPZUQK-SHYZEUOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
CACTVS 3.385NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
ACDLabs 12.01N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)(O)OP(O)(NP(=O)(O)O)=O
Name:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
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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