Chemical Components in the PDB

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K45 : Summary

Code

K45

One-letter code

X

Molecule name

4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

Formula

C19 H23 N3 O3 S

Formal charge

0

Molecular weight

373.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m0/s1

IUPAC InChI key

NNDPMPAUZZKJMK-KRWDZBQOSA-N
K45

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

2019-04-18

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned