Chemical Components in the PDB

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NF5 : Summary

Code

NF5

One-letter code

X

Molecule name

4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
OpenEye OEToolkits 1.7.6 4-bromanyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

Formula

C17 H17 Br N2 O

Formal charge

0

Molecular weight

345.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(=O)Nc2cc3c(cc2)CCNCC3
SMILES CACTVS 3.385 Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)Nc2ccc3c(c2)CCNCC3)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)Nc2ccc3c(c2)CCNCC3)Br

IUPAC InChI

InChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)

IUPAC InChI key

YMOUEQZHQYODQT-UHFFFAOYSA-N
NF5

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-13

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned