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BioLiP

PDB CCD ID: 3DT
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O5
InChI: InChI=1S/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKey: JCVDICFLPGDHAT-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)CO)O
CACTVS 3.352CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO)O2
CACTVS 3.352CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO)O2
Name:3-methylthymidine
ChEMBL: CHEMBL1230115
ZINC: ZINC000004428195
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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