SEQ2FUN

BioLiP

PDB CCD ID: CSG
Number of entries in BioLiP: 1
Chemical formula: C9 H17 N4 O13 P3
InChI: InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(11)7(14)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3,11H2,(H,19,20)(H,21,22)(H2,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey: WNVZQYHBHSLUHJ-XVFCMESISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341N[C@@H]1[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(N)C2O
CACTVS 3.341N[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N
Name:2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate);
2'-amino-2'-deoxycytidine-5'-triphosphate
ZINC: ZINC000058633440
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).