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BioLiP

PDB CCD ID: BTD
Number of entries in BioLiP: 2
Chemical formula: C13 H13 Br N2 O5 S
InChI: InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
InChIKey: IGUZFFOBAZCVRK-VAOFZXAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(C(=O)NC2=O)c3sc(Br)cc3
ACDLabs 10.04Brc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(CO)C(O)C2)cc3
OpenEye OEToolkits 1.5.0c1cc(sc1C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)Br
OpenEye OEToolkits 1.5.0c1cc(sc1C2=CN(C(=O)NC2=O)C3CC(C(O3)CO)O)Br
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)c3sc(Br)cc3
Name:5-BROMOTHIENYLDEOXYURIDINE
ChEMBL: CHEMBL1231486
DrugBank: DB03804
ZINC: ZINC000003802687
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)(download the PDF file).
  • 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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