Chemical Components in the PDB

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R49 : Summary

Code

R49

One-letter code

X

Molecule name

1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits 1.5.0 3-[4-[(6-aminoquinolin-4-yl)amino]phenyl]-1-[5-tert-butyl-2-(3-methylphenyl)pyrazol-3-yl]urea

Formula

C30 H31 N7 O

Formal charge

0

Molecular weight

505.613 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
SMILES CACTVS 3.341 Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N
Canonical SMILES CACTVS 3.341 Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N

IUPAC InChI

InChI=1S/C30H31N7O/c1-19-6-5-7-23(16-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-11-9-21(10-12-22)33-26-14-15-32-25-13-8-20(31)17-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)

IUPAC InChI key

MKHUGLZLKVCOGF-UHFFFAOYSA-N
R49

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned