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BioLiP

PDB CCD ID: WUH
Number of entries in BioLiP: 0
Chemical formula: C20 H28 N4 O15 P2
InChI: InChI=1S/C20H30N4O15P2/c1-7-15-16-8(2)18(27)22-20(29)24(16)14-4-10(12(38-14)6-35-40(30,31)32)39-41(33,34)36-5-11-9(25)3-13(37-11)23(15)19(28)21-17(7)26/h9-16,25-27H,3-6H2,1-2H3,(H,21,28)(H,22,29)(H,33,34)(H2,30,31,32)/p-2/t9-,10-,11+,12+,13+,14+,15-,16+/m0/s1
InChIKey: MLKSHAMOXDJESO-BIELKLQGSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4)COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-])C)[O-]
CACTVS 3.385CC1=C([O-])NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C([O-])NC5=O)C)O3
OpenEye OEToolkits 2.0.7CC1=C(NC(=O)N2[C@@H]1[C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H]2O5)O)O)[O-])C)[O-]
CACTVS 3.385CC1=C([O-])NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(=C([O-])NC5=O)C)O3
Name:Thymine dimer
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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