Chemical Components in the PDB

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9A9 : Summary

Code

9A9

One-letter code

X

Molecule name

N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-{[4-(hydroxyamino)-4-oxobutyl](methyl)amino}ethyl)benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-[methyl-[4-(oxidanylamino)-4-oxidanylidene-butyl]amino]ethyl]benzamide

Formula

C14 H21 N3 O3

Formal charge

0

Molecular weight

279.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN(C)CCCC(=O)NO)c1ccccc1
SMILES CACTVS 3.385 CN(CCCC(=O)NO)CCNC(=O)c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CN(CCCC(=O)NO)CCNC(=O)c1ccccc1
Canonical SMILES CACTVS 3.385 CN(CCCC(=O)NO)CCNC(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CCCC(=O)NO)CCNC(=O)c1ccccc1

IUPAC InChI

InChI=1S/C14H21N3O3/c1-17(10-5-8-13(18)16-20)11-9-15-14(19)12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3,(H,15,19)(H,16,18)

IUPAC InChI key

WOJAVXMANLPPBT-UHFFFAOYSA-N
9A9

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-06

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned