Chemical Components in the PDB

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UW1 : Summary

Code

UW1

One-letter code

X

Molecule name

5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.6 5-azanyl-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)pyrazole-4-carboxamide

Formula

C19 H23 N5 O2

Formal charge

0

Molecular weight

353.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N
SMILES CACTVS 3.385 CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N
Canonical SMILES CACTVS 3.385 CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N

IUPAC InChI

InChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25)

IUPAC InChI key

XZLFLNWUBLMFQW-UHFFFAOYSA-N
UW1

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-30

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned