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BioLiP

PDB CCD ID: ADT
Number of entries in BioLiP: 2
Chemical formula: C12 H17 N3 O5
InChI: InChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1
InChIKey: OCWNRLPPKHGFCE-IVZWLZJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)NC(=O)C
CACTVS 3.341CC(=O)N[CH]1C[CH](O[CH]1CO)N2C=C(C)C(=O)NC2=O
CACTVS 3.341CC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C)C(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO
Name:3'-DEOXY-3'-ACETAMIDO-THYMIDINE;
((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
ChEMBL: CHEMBL1230835
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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