Chemical Components in the PDB

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HH4 : Summary

Code

HH4

One-letter code

X

Molecule name

4-(4-tert-butylphenyl)-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-tert-butylphenyl)-4-oxobutanoic acid
OpenEye OEToolkits 2.0.6 4-(4-~{tert}-butylphenyl)-4-oxidanylidene-butanoic acid

Formula

C14 H18 O3

Formal charge

0

Molecular weight

234.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)

IUPAC InChI key

XJHBTHNAMOUNRQ-UHFFFAOYSA-N
HH4

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-02

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned