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Summary Geometry Related PDB entries

UA7

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
Formula:	C31 H23 Br O3
Formal charge:	0
Formula weight:	523.417 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

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

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PDB entries from 2024-07-10

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