Chemical Components in the PDB

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FWV : Summary

Code

FWV

One-letter code

X

Molecule name

N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[2,3-bis(chloranyl)phenyl]-4-isoquinolin-5-ylsulfonyl-piperazine-1-carboxamide

Formula

C20 H18 Cl2 N4 O3 S

Formal charge

0

Molecular weight

465.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(Nc1cccc(Cl)c1Cl)N2CCN(CC2)S(c4c3ccncc3ccc4)(=O)=O
SMILES CACTVS 3.385 Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(NC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Nc4cccc(c4Cl)Cl

IUPAC InChI

InChI=1S/C20H18Cl2N4O3S/c21-16-4-2-5-17(19(16)22)24-20(27)25-9-11-26(12-10-25)30(28,29)18-6-1-3-14-13-23-8-7-15(14)18/h1-8,13H,9-12H2,(H,24,27)

IUPAC InChI key

OPIJBEYHDBKGKX-UHFFFAOYSA-N
FWV

wwPDB Information

Atom count

48 (30 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