Chemical Components in the PDB

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H1A : Summary

Code

H1A

One-letter code

X

Molecule name

2-ethyl-N-(2-hydroxyphenyl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-N-(2-hydroxyphenyl)butanamide
OpenEye OEToolkits 2.0.6 2-ethyl-~{N}-(2-hydroxyphenyl)butanamide

Formula

C12 H17 N O2

Formal charge

0

Molecular weight

207.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C(CC)CC)=O)c1c(cccc1)O
SMILES CACTVS 3.385 CCC(CC)C(=O)Nc1ccccc1O
SMILES OpenEye OEToolkits 2.0.6 CCC(CC)C(=O)Nc1ccccc1O
Canonical SMILES CACTVS 3.385 CCC(CC)C(=O)Nc1ccccc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(CC)C(=O)Nc1ccccc1O

IUPAC InChI

InChI=1S/C12H17NO2/c1-3-9(4-2)12(15)13-10-7-5-6-8-11(10)14/h5-9,14H,3-4H2,1-2H3,(H,13,15)

IUPAC InChI key

ZHIXKMXOQAKAKN-UHFFFAOYSA-N
H1A

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned