Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

INK : Summary

Code

INK

One-letter code

X

Molecule name

(RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1-(phenoxymethyl)propyl (R)-methylphosphonochloridoate
OpenEye OEToolkits 1.5.0 [(2R)-2-(chloro-methyl-phosphoryl)oxybutoxy]benzene

Formula

C11 H16 Cl O3 P

Formal charge

0

Molecular weight

262.67 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClP(=O)(OC(COc1ccccc1)CC)C
SMILES CACTVS 3.341 CC[CH](COc1ccccc1)O[P](C)(Cl)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(COc1ccccc1)OP(=O)(C)Cl
Canonical SMILES CACTVS 3.341 CC[C@H](COc1ccccc1)O[P@](C)(Cl)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](COc1ccccc1)O[P@](=O)(C)Cl

IUPAC InChI

InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1

IUPAC InChI key

YEIXDWIEYXZUBR-QLJPJBMISA-N
INK

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned