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BioLiP

PDB CCD ID: TCP
Number of entries in BioLiP: 2
Chemical formula: C11 H16 N2 O5
InChI: InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
InChIKey: KTCKNHCDUKONFQ-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC)O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COC
CACTVS 3.341COC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O
CACTVS 3.341COC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
Name:5'-METHYLTHYMIDINE
ZINC: ZINC000006667024
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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