Chemical Components in the PDB

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JOH : Summary

Code

JOH

One-letter code

X

Molecule name

2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione

Formula

C12 H7 N3 O6

Formal charge

0

Molecular weight

289.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3CC(=O)NC3=O
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O

IUPAC InChI

InChI=1S/C12H7N3O6/c16-8-4-7(10(17)13-8)14-11(18)5-2-1-3-6(15(20)21)9(5)12(14)19/h1-3,7H,4H2,(H,13,16,17)/t7-/m0/s1

IUPAC InChI key

NSOHSQDNWATGPD-ZETCQYMHSA-N
JOH

wwPDB Information

Atom count

28 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-13

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned