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4UA : Summary

Code

4UA

One-letter code

X

Molecule name

4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-4-phenyl-N-(p-tolylmethyl)piperidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]-4-phenyl-piperidine-1-carboxamide

Formula

C29 H35 N3 O4 S

Formal charge

0

Molecular weight

521.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(ccc3OC)C)c4ccccc4
Canonical SMILES CACTVS 3.385 COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(ccc3OC)C)c4ccccc4

IUPAC InChI

InChI=1S/C29H35N3O4S/c1-22-9-12-24(13-10-22)20-30-28(33)32-17-15-29(16-18-32,25-7-5-4-6-8-25)21-31-37(34,35)27-19-23(2)11-14-26(27)36-3/h4-14,19,31H,15-18,20-21H2,1-3H3,(H,30,33)

IUPAC InChI key

ASTQWJGBKMEGSZ-UHFFFAOYSA-N
4UA

wwPDB Information

Atom count

72 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned