UA7

Brodifacoum

Created:	2020-05-06
Last modified:	2020-11-11

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1 entries where UA7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	63
Aromatic Bond Count	24

2D diagram of UA7

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Chemical Component Summary
Name	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
Systematic Name (OpenEye OEToolkits)	3-[(1~{R},3~{S})-3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-chromen-2-one
Formula	C₃₁ H₂₃ Br O₃
Molecular Weight	523.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O
SMILES	CACTVS	3.385	OC1=C([CH]2C[CH](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC(CC2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br
Canonical SMILES	CACTVS	3.385	OC1=C([C@@H]2C[C@@H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C[C@H](C[C@H]2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	VEUZZDOCACZPRY-YIXXDRMTSA-N

Related Resource References

Resource Name	Reference
PubChem	76962528

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.