Chemical Components in the PDB

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W93 : Summary

Code

W93

One-letter code

X

Molecule name

(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-2-(3-methoxyphenyl)ethanol

Formula

C9 H13 N O2

Formal charge

0

Molecular weight

167.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1cc(ccc1)C(N)CO
SMILES CACTVS 3.385 COc1cccc(c1)[CH](N)CO
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)C(CO)N
Canonical SMILES CACTVS 3.385 COc1cccc(c1)[C@@H](N)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)[C@H](CO)N

IUPAC InChI

InChI=1S/C9H13NO2/c1-12-8-4-2-3-7(5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3/t9-/m0/s1

IUPAC InChI key

HAHLSZOSVFWLMM-VIFPVBQESA-N
W93

wwPDB Information

Atom count

25 (12 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