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BioLiP

PDB CCD ID: BVD
Number of entries in BioLiP: 6
Chemical formula: C11 H13 Br N2 O5
InChI: InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O
ACDLabs 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
Name:5-BROMOVINYLDEOXYURIDINE
ChEMBL: CHEMBL31634
DrugBank: DB03312
ZINC: ZINC000003653378
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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