Chemical Components in the PDB

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PHQ : Summary

Code

PHQ

One-letter code

X

Molecule name

benzyl chlorocarbonate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl carbonochloridate
OpenEye OEToolkits 1.7.0 phenylmethyl carbonochloridate

Formula

C8 H7 Cl O2

Formal charge

0

Molecular weight

170.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC(=O)OCc1ccccc1
SMILES CACTVS 3.370 ClC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COC(=O)Cl
Canonical SMILES CACTVS 3.370 ClC(=O)OCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COC(=O)Cl

IUPAC InChI

InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2

IUPAC InChI key

HSDAJNMJOMSNEV-UHFFFAOYSA-N

Is part of

PHW , EP9 , VSC , 3EF , 3ES , 0ED , 2G8 , 2G9 , ZRA , 3E5 , UB3 , UBV , 1KR
PHQ

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned