Chemical Components in the PDB

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CLK : Summary

Code

CLK

One-letter code

X

Molecule name

ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R,2R)-2-(4-aminophenyl)-2-hydroxy-1-(hydroxymethyl)ethyl]-2,2-dichloroacetamide
OpenEye OEToolkits 1.5.0 N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxy-propan-2-yl]-2,2-dichloro-ethanamide

Formula

C11 H14 Cl2 N2 O3

Formal charge

0

Molecular weight

293.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC(Cl)C(=O)NC(C(O)c1ccc(N)cc1)CO
SMILES CACTVS 3.341 Nc1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(Cl)Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N

IUPAC InChI

InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1

IUPAC InChI key

BFLNGKUCFYKCFZ-RKDXNWHRSA-N
CLK

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned