Chemical Components in the PDB

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JPB : Summary

Code

JPB

One-letter code

X

Molecule name

~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide

Formula

C11 H7 Cl3 N2 O3

Formal charge

0

Molecular weight

321.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)C(=O)NC2CC(=O)NC2=O)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)NC2=O)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2=O)Cl)Cl

IUPAC InChI

InChI=1S/C11H7Cl3N2O3/c12-4-1-5(13)9(6(14)2-4)11(19)15-7-3-8(17)16-10(7)18/h1-2,7H,3H2,(H,15,19)(H,16,17,18)/t7-/m0/s1

IUPAC InChI key

LBWIBZYKUVIBKH-ZETCQYMHSA-N
JPB

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-14

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned