Chemical Components in the PDB

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9K6 : Summary

Code

9K6

One-letter code

X

Molecule name

5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

Formula

C15 H19 N3 O2 S

Formal charge

0

Molecular weight

305.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23
SMILES OpenEye OEToolkits 2.0.6 CC1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3
Canonical SMILES CACTVS 3.385 C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3

IUPAC InChI

InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/t12-/m0/s1

IUPAC InChI key

DSOQHHGSXZTTAQ-LBPRGKRZSA-N
9K6

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned