SEQ2FUN

BioLiP

PDB CCD ID: 523
Number of entries in BioLiP: 5
Chemical formula: C10 H19 N3 O13 P3
InChI: InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H6,11,12,15,16,17,18,19,20,21,22)/p+1/t6-,7+,8+/m0/s1
InChIKey: VSWHQKSDLZFLRY-XLPZGREQSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)[N+](=C1)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341CC1=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 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([N+]=1C(=O)NC(N)=C(C=1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)[N+](=C1)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341CC1=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:2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE);
5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
ZINC: ZINC000103527588
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).