Chemical Components in the PDB

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7KB : Summary

Code

7KB

One-letter code

X

Molecule name

5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline

Formula

C15 H19 N3 O2 S

Formal charge

0

Molecular weight

305.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3
SMILES OpenEye OEToolkits 2.0.6 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3
Canonical SMILES CACTVS 3.385 Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3

IUPAC InChI

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

IUPAC InChI key

UGJIFGVOVGCXQP-UHFFFAOYSA-N
7KB

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

2016-11-04

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned