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BioLiP

PDB CCD ID: TPE
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N2 O12 P2
InChI: InChI=1S/C18H22N2O12P2/c1-11-9-20(18(23)19-17(11)22)16-8-14(29-12(2)21)15(30-16)10-28-33(24,25)32-34(26,27)31-13-6-4-3-5-7-13/h3-7,9,14-16H,8,10H2,1-2H3,(H,24,25)(H,26,27)(H,19,22,23)/t14-,15+,16+/m0/s1
InChIKey: FBXZTUIVKSOQAY-ARFHVFGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)OC(=O)C
CACTVS 3.341CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3=O
CACTVS 3.341CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3=O
ACDLabs 10.04O=P(O)(Oc1ccccc1)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3OC(=O)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)Oc3ccccc3)OC(=O)C
Name:3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER)
ZINC: ZINC000058655548
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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