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- ChemComp-UA7: Brodifacoum -

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Basic information

EntryDatabase: PDB chemical components / ID: UA7
NameName: Brodifacoum
Synonyms: 3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one

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Chemical information

Composition
Formula: C31H23BrO3 / Number of atoms: 58 / Formula weight: 523.417 / Formal charge: 0
Others

6wvh

Type: non-polymer / PDB classification: HETAIN / Three letter code: UA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WVH
History
Create componentMay 6, 2020
Modify synonymsJun 5, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O
CACTVS 3.385OC1=C([CH]2C[CH](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(CC2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br

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SMILES CANONICAL

CACTVS 3.385OC1=C([C@@H]2C[C@@H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H](C[C@H]2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br

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InChI

InChI 1.03InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1

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InChIKey

InChI 1.03VEUZZDOCACZPRY-YIXXDRMTSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
OpenEye OEToolkits 2.0.73-[(1~{R},3~{S})-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-chromen-2-one

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PDB entries

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PDB-6wvh:
Human VKOR with Brodifacoum

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