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BioLiP Library

PDB CCD ID: 4U3
Number of entries in BioLiP: 0
Chemical formula: C9 H13 Cl N3 O7 P
InChI: InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey: JXVVNBLPBHXIAA-RRKCRQDMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O
ACDLabs 12.01C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
OpenEye OEToolkits 1.9.2C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)O)O
CACTVS 3.385NC1=NC(=O)N(C=C1Cl)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.385NC1=NC(=O)N(C=C1Cl)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
Name:5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate);
5-Chloro-5'-deoxycytidine
ZINC: ZINC000013547779
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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