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BioLiP

PDB CCD ID: TED
Number of entries in BioLiP: 0
Chemical formula: C24 H35 N6 O16 P
InChI: InChI=1S/C24H35N6O16P/c31-15-7-19(46-16(15)13-45-47(42,43)44)30-8-14(23(40)27-24(30)41)1-2-17(32)25-3-4-26-18(33)9-28(10-20(34)35)5-6-29(11-21(36)37)12-22(38)39/h1-2,8,15-16,19,31H,3-7,9-13H2,(H,25,32)(H,26,33)(H,34,35)(H,36,37)(H,38,39)(H,27,40,41)(H2,42,43,44)/b2-1+/t15-,16+,19+/m0/s1
InChIKey: GANOOALIPBDIPI-DARGZDBCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C(=O)NCCNC(=O)C[N@](CCN(CC(=O)O)CC(=O)O)CC(=O)O)COP(=O)(O)O)O
ACDLabs 12.01O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNC(=O)\C=C\C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CC(=O)NCCNC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC2=O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\C(=O)NCCNC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC2=O
OpenEye OEToolkits 1.7.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CC(=O)NCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)COP(=O)(O)O)O
Name:5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate)
ZINC: ZINC000098209446
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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