Chemical Components in the PDB

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PHK : Summary

Code

PHK

One-letter code

X

Molecule name

(2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol
OpenEye OEToolkits 1.5.0 (2R,3S)-3-amino-1-chloro-4-phenyl-butan-2-ol

Formula

C10 H14 Cl N O

Formal charge

0

Molecular weight

199.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCC(O)C(N)Cc1ccccc1
SMILES CACTVS 3.341 N[CH](Cc1ccccc1)[CH](O)CCl
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(CCl)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccccc1)[C@@H](O)CCl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H]([C@H](CCl)O)N

IUPAC InChI

InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1

IUPAC InChI key

YXWOYBQZWSLSMU-UWVGGRQHSA-N
PHK

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned