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BioLiP

PDB CCD ID: 0L6
Number of entries in BioLiP: 1
Chemical formula: C14 H25 N4 O13 P3
InChI: InChI=1S/C14H25N4O13P3/c15-5-3-1-2-4-9-7-18(14(20)17-13(9)16)12-6-10(19)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h10-12,19H,1,3,5-8,15-16H2,(H,17,20)(H,24,25)(H,26,27)(H2,21,22,23)/t10-,11+,12+/m0/s1
InChIKey: QDKMIMUSGQEUSC-QJPTWQEYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(C#CCCCN)C1)N)CC2O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.370NCCCC#CC1=C(N)NC(=O)N(C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
Name:5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
ZINC: ZINC000098207826
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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