Chemical Components in the PDB

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V86 : Summary

Code

V86

One-letter code

X

Molecule name

2-bromo-N-ethylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-bromo-N-ethylbenzamide
OpenEye OEToolkits 2.0.7 2-bromanyl-~{N}-ethyl-benzamide

Formula

C9 H10 Br N O

Formal charge

0

Molecular weight

228.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC)c1ccccc1Br
SMILES CACTVS 3.385 CCNC(=O)c1ccccc1Br
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccccc1Br
Canonical SMILES CACTVS 3.385 CCNC(=O)c1ccccc1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccccc1Br

IUPAC InChI

InChI=1S/C9H10BrNO/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3,(H,11,12)

IUPAC InChI key

DWCBZUWYUAIEEP-UHFFFAOYSA-N
V86

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned