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UA7 : Summary

Code

UA7

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 2.0.7 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

Formal charge

0

Molecular weight

523.417 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

VEUZZDOCACZPRY-YIXXDRMTSA-N
UA7

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-06

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned