Chemical Components in the PDB

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EHV : Summary

Code

EHV

One-letter code

X

Molecule name

(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
OpenEye OEToolkits 2.0.6 (2~{S})-4-(2-bromanyl-6-methyl-phenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid

Formula

C11 H11 Br O4

Formal charge

0

Molecular weight

287.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cccc(c1C(CC(C(O)=O)O)=O)Br
SMILES CACTVS 3.385 Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C(=O)CC(C(=O)O)O)Br
Canonical SMILES CACTVS 3.385 Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br

IUPAC InChI

InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1

IUPAC InChI key

IVYZFNJLGIAMIT-VIFPVBQESA-N
EHV

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-11

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned