Chemical Components in the PDB

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39C : Summary

Code

39C

One-letter code

X

Molecule name

(2S,4R)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4R)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one
OpenEye OEToolkits 1.7.6 (2R,4S)-4-azanyl-2-methyl-1-oxidanyl-5-phenyl-pentan-3-one

Formula

C12 H17 N O2

Formal charge

0

Molecular weight

207.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(N)Cc1ccccc1)C(C)CO
SMILES CACTVS 3.385 C[CH](CO)C(=O)[CH](N)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(CO)C(=O)C(Cc1ccccc1)N
Canonical SMILES CACTVS 3.385 C[C@H](CO)C(=O)[C@@H](N)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CO)C(=O)[C@H](Cc1ccccc1)N

IUPAC InChI

InChI=1S/C12H17NO2/c1-9(8-14)12(15)11(13)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8,13H2,1H3/t9-,11+/m1/s1

IUPAC InChI key

OVHBSFZAVHCWPL-KOLCDFICSA-N

Is part of

39V , 39Q
39C

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

2014-07-09

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned