Chemical Components in the PDB

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1WF : Summary

Code

1WF

One-letter code

X

Molecule name

4-[(2S)-2-(methylamino)propyl]phenol

Synonyms

4-Hydroxymethamphetamine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2S)-2-(methylamino)propyl]phenol
OpenEye OEToolkits 1.7.6 4-[(2S)-2-(methylamino)propyl]phenol

Formula

C10 H15 N O

Formal charge

0

Molecular weight

165.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1)CC(NC)C
SMILES CACTVS 3.385 CN[CH](C)Cc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(Cc1ccc(cc1)O)NC
Canonical SMILES CACTVS 3.385 CN[C@@H](C)Cc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](Cc1ccc(cc1)O)NC

IUPAC InChI

InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1

IUPAC InChI key

SBUQZKJEOOQSBV-QMMMGPOBSA-N
1WF

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-05

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned