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OKJ : Summary

Code

OKJ

One-letter code

X

Molecule name

(2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal
OpenEye OEToolkits 1.7.2 (2S,3S)-3-azanyl-4-(4-hydroxyphenyl)-2-oxidanyl-butanal

Formula

C10 H13 N O3

Formal charge

0

Molecular weight

195.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(O)C(N)Cc1ccc(O)cc1
SMILES CACTVS 3.370 N[CH](Cc1ccc(O)cc1)[CH](O)C=O
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(C(C=O)O)N)O
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1ccc(O)cc1)[C@H](O)C=O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1C[C@@H]([C@@H](C=O)O)N)O

IUPAC InChI

InChI=1S/C10H13NO3/c11-9(10(14)6-12)5-7-1-3-8(13)4-2-7/h1-4,6,9-10,13-14H,5,11H2/t9-,10+/m0/s1

IUPAC InChI key

NRVTUDHUXQCQSW-VHSXEESVSA-N
OKJ

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-19

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned