Chemical Components in the PDB

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04D : Summary

Code

04D

One-letter code

X

Molecule name

(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
OpenEye OEToolkits 1.7.6 (2R,3R,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol

Formula

C9 H21 N O2

Formal charge

0

Molecular weight

175.269 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9-/m1/s1

IUPAC InChI key

GUNDRKRTYHTHOS-HRDYMLBCSA-N

Is part of

OV1 , OV2
04D

wwPDB Information

Atom count

33 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-10

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned