Chemical Components in the PDB

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UW3 : Summary

Code

UW3

One-letter code

X

Molecule name

5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.9.2 5-azanyl-3-(7-cyclobutyloxyquinolin-3-yl)-1-cyclohexyl-pyrazole-4-carboxamide

Formula

C23 H27 N5 O2

Formal charge

0

Molecular weight

405.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(N)n(nc1c3cc4ccc(OC2CCC2)cc4nc3)C5CCCCC5)N
SMILES CACTVS 3.385 NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2)C5CCCCC5
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc2c1cc(cn2)c3c(c(n(n3)C4CCCCC4)N)C(=O)N)OC5CCC5
Canonical SMILES CACTVS 3.385 NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2)C5CCCCC5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc2c1cc(cn2)c3c(c(n(n3)C4CCCCC4)N)C(=O)N)OC5CCC5

IUPAC InChI

InChI=1S/C23H27N5O2/c24-22-20(23(25)29)21(27-28(22)16-5-2-1-3-6-16)15-11-14-9-10-18(12-19(14)26-13-15)30-17-7-4-8-17/h9-13,16-17H,1-8,24H2,(H2,25,29)

IUPAC InChI key

AJQKERUGIYLYDN-UHFFFAOYSA-N
UW3

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-22

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned