Chemical Components in the PDB

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W18 : Summary

Code

W18

One-letter code

X

Molecule name

4-amino-N-[(2R)-1-hydroxybutan-2-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-[(2R)-1-hydroxybutan-2-yl]benzamide
OpenEye OEToolkits 2.0.7 4-azanyl-~{N}-[(2~{R})-1-oxidanylbutan-2-yl]benzamide

Formula

C11 H16 N2 O2

Formal charge

0

Molecular weight

208.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CC)CO)c1ccc(N)cc1
SMILES CACTVS 3.385 CC[CH](CO)NC(=O)c1ccc(N)cc1
SMILES OpenEye OEToolkits 2.0.7 CCC(CO)NC(=O)c1ccc(cc1)N
Canonical SMILES CACTVS 3.385 CC[C@H](CO)NC(=O)c1ccc(N)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](CO)NC(=O)c1ccc(cc1)N

IUPAC InChI

InChI=1S/C11H16N2O2/c1-2-10(7-14)13-11(15)8-3-5-9(12)6-4-8/h3-6,10,14H,2,7,12H2,1H3,(H,13,15)/t10-/m1/s1

IUPAC InChI key

GAMWLCYIWNUQSS-SNVBAGLBSA-N
W18

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned