Chemical Components in the PDB

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WXV : Summary

Code

WXV

One-letter code

X

Molecule name

N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,1-dimethyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
OpenEye OEToolkits 1.6.1 N,1-dimethyl-8-[(1-methylsulfonylpiperidin-4-yl)amino]pyrazolo[4,5-h]quinazoline-3-carboxamide

Formula

C18 H23 N7 O3 S

Formal charge

0

Molecular weight

417.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N4CCC(Nc3nc2c1n(nc(C(=O)NC)c1ccc2cn3)C)CC4)C
SMILES CACTVS 3.352 CNC(=O)c1nn(C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23
SMILES OpenEye OEToolkits 1.6.1 CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC4)S(=O)(=O)C
Canonical SMILES CACTVS 3.352 CNC(=O)c1nn(C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23
Canonical SMILES OpenEye OEToolkits 1.6.1 CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC4)S(=O)(=O)C

IUPAC InChI

InChI=1S/C18H23N7O3S/c1-19-17(26)15-13-5-4-11-10-20-18(22-14(11)16(13)24(2)23-15)21-12-6-8-25(9-7-12)29(3,27)28/h4-5,10,12H,6-9H2,1-3H3,(H,19,26)(H,20,21,22)

IUPAC InChI key

MIDIIMBLQHSLFO-UHFFFAOYSA-N
WXV

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned