SEQ2FUN

BioLiP

PDB CCD ID: ATY
Number of entries in BioLiP: 2
Chemical formula: C12 H18 N2 O12 P2
InChI: InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1
InChIKey: UWSIAAWKEICIJY-IVZWLZJFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2OC(=O)C
CACTVS 3.341CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)OC(=O)C
Name:3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
DrugBank: DB02549
ZINC: ZINC000012502259
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).