Chemical Components in the PDB

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L51 : Summary

Code

L51

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits 1.5.0 1-[3-[(6-aminoquinolin-4-yl)amino]phenyl]-3-[5-tert-butyl-2-(4-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(Nc3cccc(Nc1c2cc(N)ccc2ncc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
SMILES CACTVS 3.341 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(N)cc45)c3)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)N
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(N)cc45)c3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)N

IUPAC InChI

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

IUPAC InChI key

VOLXCNVOKHMTKN-UHFFFAOYSA-N
L51

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