Chemical Components in the PDB

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VZ7 : Summary

Code

VZ7

One-letter code

X

Molecule name

2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-2-methylpropyl hydrogen carbonate
OpenEye OEToolkits 2.0.7 [2-(3-chlorophenyl)-2-methyl-propyl] hydrogen carbonate

Formula

C11 H13 Cl O3

Formal charge

0

Molecular weight

228.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(c1cccc(c1)Cl)COC(=O)O
SMILES CACTVS 3.385 CC(C)(COC(O)=O)c1cccc(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COC(=O)O)c1cccc(c1)Cl
Canonical SMILES CACTVS 3.385 CC(C)(COC(O)=O)c1cccc(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(COC(=O)O)c1cccc(c1)Cl

IUPAC InChI

InChI=1S/C11H13ClO3/c1-11(2,7-15-10(13)14)8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)

IUPAC InChI key

GZOXMJOUUULDTN-UHFFFAOYSA-N
VZ7

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-23

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned