Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J3B : Summary

Code

J3B

One-letter code

X

Molecule name

(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

Formula

C13 H16 N4 O2

Formal charge

0

Molecular weight

260.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/c1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N

IUPAC InChI

InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m1/s1

IUPAC InChI key

IZWNURHHAQZXMJ-SNVBAGLBSA-N
J3B

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-17

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned