Chemical Components in the PDB

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BNF : Summary

Code

BNF

One-letter code

X

Molecule name

N-BENZYLFORMAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-benzylformamide
OpenEye OEToolkits 1.5.0 N-(phenylmethyl)methanamide

Formula

C8 H9 N O

Formal charge

0

Molecular weight

135.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CNCc1ccccc1
SMILES CACTVS 3.341 O=CNCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC=O
Canonical SMILES CACTVS 3.341 O=CNCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC=O

IUPAC InChI

InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)

IUPAC InChI key

IIBOGKHTXBPGEI-UHFFFAOYSA-N
BNF

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned