Chemical Components in the PDB

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K4H : Summary

Code

K4H

One-letter code

X

Molecule name

4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

Formula

C19 H23 N3 O3 S

Formal charge

0

Molecular weight

373.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-7-17(8-10-18)19(23)22-12-4-11-21(13-14-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,20,24,25)

IUPAC InChI key

MMCUYRALLKKMDB-UHFFFAOYSA-N
K4H

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-22

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned