Chemical Components in the PDB

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M77 : Summary

Code

M77

One-letter code

X

Molecule name

5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE

Synonyms

Fasudil, (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
OpenEye OEToolkits 1.7.2 5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

Formula

C14 H17 N3 O2 S

Formal charge

0

Molecular weight

291.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
SMILES CACTVS 3.370 O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
SMILES OpenEye OEToolkits 1.7.2 c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
Canonical SMILES CACTVS 3.370 O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3

IUPAC InChI

InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

IUPAC InChI key

NGOGFTYYXHNFQH-UHFFFAOYSA-N
M77

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-08-26

Last modified at

2011-09-26

Status

Released

Obsoleted

Not Assigned