Chemical Components in the PDB

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FWS : Summary

Code

FWS

One-letter code

X

Molecule name

(2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-(1,3-benzodioxol-5-yl)-4-isoquinolin-5-ylsulfonyl-2-methyl-piperazine-1-carboxamide

Formula

C22 H22 N4 O5 S

Formal charge

0

Molecular weight

454.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c15OCOc1ccc(NC(N2C(C)CN(CC2)S(c4c3ccncc3ccc4)(=O)=O)=O)c5
SMILES CACTVS 3.385 C[CH]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45
SMILES OpenEye OEToolkits 2.0.6 CC1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CCN1C(=O)Nc2ccc3OCOc3c2)[S](=O)(=O)c4cccc5cnccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CN(CCN1C(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c4cccc5c4ccnc5

IUPAC InChI

InChI=1S/C22H22N4O5S/c1-15-13-25(32(28,29)21-4-2-3-16-12-23-8-7-18(16)21)9-10-26(15)22(27)24-17-5-6-19-20(11-17)31-14-30-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27)/t15-/m0/s1

IUPAC InChI key

JSXIXDYOQGCEHK-HNNXBMFYSA-N
FWS

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-23

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned