Chemical Components in the PDB

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8BV : Summary

Code

8BV

One-letter code

X

Molecule name

2-[(propan-2-yl)oxy]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(propan-2-yl)oxy]benzamide
OpenEye OEToolkits 2.0.6 2-propan-2-yloxybenzamide

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c(c1)OC(C)C)C(=O)N
SMILES CACTVS 3.385 CC(C)Oc1ccccc1C(N)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1ccccc1C(=O)N
Canonical SMILES CACTVS 3.385 CC(C)Oc1ccccc1C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)Oc1ccccc1C(=O)N

IUPAC InChI

InChI=1S/C10H13NO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H2,11,12)

IUPAC InChI key

BTHLVVULQLRTBK-UHFFFAOYSA-N
8BV

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-18

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned