Chemical Components in the PDB

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4QQ : Summary

Code

4QQ

One-letter code

X

Molecule name

4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
OpenEye OEToolkits 1.7.6 4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxidanylidene-3-piperidin-1-yl-propyl]benzenecarboximidamide

Formula

C22 H28 N4 O3 S

Formal charge

0

Molecular weight

428.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S(=O)(=O)(c1ccc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)\C(=N)N
SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)/N

IUPAC InChI

InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/t20-/m0/s1

IUPAC InChI key

PMAVBGMUJOOBHN-FQEVSTJZSA-N
4QQ

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned