Chemical Components in the PDB

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JGM : Summary

Code

JGM

One-letter code

X

Molecule name

{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name)
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide

Formula

C11 H15 N3 O3

Formal charge

0

Molecular weight

237.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(CC(NC(C)=O)C(=O)NN)cc1)O
SMILES CACTVS 3.385 CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NN
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC(Cc1ccc(cc1)O)C(=O)NN
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN

IUPAC InChI

InChI=1S/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1

IUPAC InChI key

CRZZRSWETKBGET-JTQLQIEISA-N
JGM

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned