Chemical Components in the PDB

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IDV : Summary

Code

IDV

One-letter code

X

Molecule name

N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits 2.0.4 ~{N}-[6-[3-(dimethylsulfamoylamino)phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide

Formula

C19 H21 N5 O3 S

Formal charge

0

Molecular weight

399.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(NS(=O)(N(C)C)=O)c1)c2cc4c(cc2)c(NC(=O)C3CC3)nn4
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
SMILES OpenEye OEToolkits 2.0.4 CN(C)S(=O)(=O)Nc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)S(=O)(=O)Nc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4

IUPAC InChI

InChI=1S/C19H21N5O3S/c1-24(2)28(26,27)23-15-5-3-4-13(10-15)14-8-9-16-17(11-14)21-22-18(16)20-19(25)12-6-7-12/h3-5,8-12,23H,6-7H2,1-2H3,(H2,20,21,22,25)

IUPAC InChI key

GXQWWDBZTZLIAJ-UHFFFAOYSA-N
IDV

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-11

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned