Chemical Components in the PDB

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MJX : Summary

Code

MJX

One-letter code

X

Molecule name

{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]ethanoic acid

Formula

C18 H27 N5 O2

Formal charge

0

Molecular weight

345.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N

IUPAC InChI

InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

IUPAC InChI key

QGEGSJUSWLLZLH-UHFFFAOYSA-N
MJX

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-16

Last modified at

2022-08-12

Status

Released

Obsoleted

Not Assigned