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BioLiP

PDB CCD ID: QCK
Number of entries in BioLiP: 0
Chemical formula: C13 H18 N5 O8 P
InChI: InChI=1S/C13H18N5O8P/c1-7-4-17(11-2-9(19)10(26-11)6-25-27(22,23)24)13(21)18(12(7)20)5-8-3-14-16-15-8/h3-4,9-11,19H,2,5-6H2,1H3,(H,14,15,16)(H2,22,23,24)/t9-,10+,11+/m0/s1
InChIKey: CSMLWNXTBCGKPQ-HBNTYKKESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N(Cc3[nH]nnc3)C1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)N(C1=O)Cc2cnn[nH]2)C3CC(C(O3)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)N(C1=O)Cc2cnn[nH]2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N(Cc3[nH]nnc3)C1=O
Name:(4-methyltriazole)-Thymidine-5'-monophosphate
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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