Chemical Components in the PDB

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QWS : Summary

Code

QWS

One-letter code

X

Molecule name

4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 1.7.6 4-(aminocarbonylamino)-1-(7-propan-2-yloxynaphthalen-1-yl)pyrazole-3-carboxamide

Formula

C18 H19 N5 O3

Formal charge

0

Molecular weight

353.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C)cc3
SMILES CACTVS 3.385 CC(C)Oc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N
Canonical SMILES CACTVS 3.385 CC(C)Oc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N

IUPAC InChI

InChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25)

IUPAC InChI key

GYKHVLWAQGEZTM-UHFFFAOYSA-N
QWS

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-09

Last modified at

2014-03-28

Status

Released

Obsoleted

Not Assigned