Chemical Components in the PDB

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B3N : Summary

Code

B3N

One-letter code

X

Molecule name

4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

Synonyms

M344

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
OpenEye OEToolkits 1.7.0 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxo-heptyl]benzamide

Formula

C16 H25 N3 O3

Formal charge

0

Molecular weight

307.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)CCCCCCNC(=O)c1ccc(N(C)C)cc1
SMILES CACTVS 3.370 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
SMILES OpenEye OEToolkits 1.7.0 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
Canonical SMILES CACTVS 3.370 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
Canonical SMILES OpenEye OEToolkits 1.7.0 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO

IUPAC InChI

InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)

IUPAC InChI key

MXWDSZWTBOCWBK-UHFFFAOYSA-N
B3N

wwPDB Information

Atom count

47 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned