Chemical Components in the PDB

pdbe.org/chem
spacer

1H1 : Summary

Code

1H1

One-letter code

X

Molecule name

ethyl (3R)-4-cyano-3-hydroxybutanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (3R)-4-cyano-3-hydroxybutanoate
OpenEye OEToolkits 1.7.6 ethyl (3R)-4-cyano-3-oxidanyl-butanoate

Formula

C7 H11 N O3

Formal charge

0

Molecular weight

157.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)CC(O)CC#N
SMILES CACTVS 3.370 CCOC(=O)C[CH](O)CC#N
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)CC(CC#N)O
Canonical SMILES CACTVS 3.370 CCOC(=O)C[C@H](O)CC#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)C[C@@H](CC#N)O

IUPAC InChI

InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1

IUPAC InChI key

LOQFROBMBSKWQY-ZCFIWIBFSA-N
1H1

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-01

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned