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6G1 : Summary

Code

6G1

One-letter code

X

Molecule name

cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
OpenEye OEToolkits 2.0.4 cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone

Formula

C20 H25 N3 O3 S

Formal charge

0

Molecular weight

387.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CN(CCN1C(=O)C2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4
SMILES CACTVS 3.385 O=C(C1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES OpenEye OEToolkits 2.0.4 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCC4
Canonical SMILES CACTVS 3.385 O=C(C1CCCCC1)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C4CCCCC4

IUPAC InChI

InChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2

IUPAC InChI key

RQGSIJUNMAAIRB-UHFFFAOYSA-N
6G1

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-04

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned