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BioLiP

PDB CCD ID: 2BT
Number of entries in BioLiP: 0
Chemical formula: C14 H23 N2 O9 P
InChI: InChI=1S/C14H23N2O9P/c1-3-4-5-23-11-10(17)9(7-24-26(20,21)22)25-13(11)16-6-8(2)12(18)15-14(16)19/h6,9-11,13,17H,3-5,7H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t9-,10-,11-,13-/m1/s1
InChIKey: WSAMAMLAATZRPR-PRULPYPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
CACTVS 3.341CCCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCCC)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCOC1C(C(OC1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
CACTVS 3.341CCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
Name:2'-O-BUTYL-THYMIDINE;
2'-O-BUTYL-5-METHYLURIDINE
DrugBank: DB04587
ZINC: ZINC000058633308
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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