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BioLiP

PDB CCD ID: BVP
Number of entries in BioLiP: 16
Chemical formula: C11 H14 Br N2 O8 P
InChI: InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKey: LKWCVKAHHUJPQO-PIXDULNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\Br)C(=O)NC2=O
ACDLabs 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
Name:(E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE;
BVDU-MP
ChEMBL: CHEMBL1231519
DrugBank: DB04438
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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