Chemical Components in the PDB

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JOQ : Summary

Code

JOQ

One-letter code

X

Molecule name

[4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-(aminomethyl)phenyl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate

Formula

C13 H15 N3 O4

Formal charge

0

Molecular weight

277.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN)COC(=O)NC2CC(=O)NC2=O
Canonical SMILES CACTVS 3.385 NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN)COC(=O)N[C@H]2CC(=O)NC2=O

IUPAC InChI

InChI=1S/C13H15N3O4/c14-6-8-1-3-9(4-2-8)7-20-13(19)15-10-5-11(17)16-12(10)18/h1-4,10H,5-7,14H2,(H,15,19)(H,16,17,18)/t10-/m0/s1

IUPAC InChI key

PPHDAIUDWPTCMT-JTQLQIEISA-N
JOQ

wwPDB Information

Atom count

35 (20 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