Chemical Components in the PDB

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JOT : Summary

Code

JOT

One-letter code

X

Molecule name

~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2-phenyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2-phenyl-ethanamide

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1C[CH](NC(=O)Cc2ccccc2)C(=O)N1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)NC2CC(=O)NC2=O
Canonical SMILES CACTVS 3.385 O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)N[C@H]2CC(=O)NC2=O

IUPAC InChI

InChI=1S/C12H12N2O3/c15-10(6-8-4-2-1-3-5-8)13-9-7-11(16)14-12(9)17/h1-5,9H,6-7H2,(H,13,15)(H,14,16,17)/t9-/m0/s1

IUPAC InChI key

ZTMDMWMWWGOUHX-VIFPVBQESA-N
JOT

wwPDB Information

Atom count

29 (17 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