Chemical Components in the PDB

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JPW : Summary

Code

JPW

One-letter code

X

Molecule name

(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate

Formula

C13 H21 N3 O4

Formal charge

0

Molecular weight

283.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N
Canonical SMILES CACTVS 3.385 N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N

IUPAC InChI

InChI=1S/C13H21N3O4/c14-9-3-1-8(2-4-9)7-20-13(19)15-10-5-6-11(17)16-12(10)18/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1

IUPAC InChI key

HEPIPPZEYDEJHT-GUBZILKMSA-N
JPW

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-15

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned