Chemical Components in the PDB

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H52 : Summary

Code

H52

One-letter code

X

Molecule name

(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline
OpenEye OEToolkits 1.5.0 4-methyl-5-[[(1S,2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

Formula

C16 H21 N3 O2 S

Formal charge

0

Molecular weight

319.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
SMILES CACTVS 3.341 C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
SMILES OpenEye OEToolkits 1.5.0 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C
Canonical SMILES CACTVS 3.341 C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C

IUPAC InChI

InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

IUPAC InChI key

AWDORCFLUJZUQS-ZDUSSCGKSA-N
H52

wwPDB Information

Atom count

43 (22 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

2011-06-04

Status

Released

Obsoleted

Not Assigned