Chemical Components in the PDB

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95E : Summary

Code

95E

One-letter code

X

Molecule name

Ethambutol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol

Formula

C10 H24 N2 O2

Formal charge

0

Molecular weight

204.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](CO)NCCN[CH](CC)CO
SMILES OpenEye OEToolkits 2.0.6 CCC(CO)NCCNC(CC)CO
Canonical SMILES CACTVS 3.385 CC[C@@H](CO)NCCN[C@@H](CC)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H](CO)NCCN[C@@H](CC)CO

IUPAC InChI

InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

IUPAC InChI key

AEUTYOVWOVBAKS-UWVGGRQHSA-N
95E

wwPDB Information

Atom count

38 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-21

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned