Chemical Components in the PDB

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AQB : Summary

Code

AQB

One-letter code

X

Molecule name

N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide
OpenEye OEToolkits 1.7.2 N-[4-[[4-[[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylamino]phenyl]amino]quinazolin-6-yl]-4-(dimethylamino)butanamide

Formula

C34 H40 N10 O2

Formal charge

0

Molecular weight

620.747 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCCN(C)C
SMILES CACTVS 3.370 CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1
SMILES OpenEye OEToolkits 1.7.2 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C
Canonical SMILES CACTVS 3.370 CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C

IUPAC InChI

InChI=1S/C34H40N10O2/c1-34(2,3)29-20-30(44(42-29)26-9-6-8-22(35)18-26)41-33(46)40-24-13-11-23(12-14-24)39-32-27-19-25(15-16-28(27)36-21-37-32)38-31(45)10-7-17-43(4)5/h6,8-9,11-16,18-21H,7,10,17,35H2,1-5H3,(H,38,45)(H,36,37,39)(H2,40,41,46)

IUPAC InChI key

WIVSUJLYDAGUDC-UHFFFAOYSA-N
AQB

wwPDB Information

Atom count

86 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-06

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned