Chemical Components in the PDB

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NQB : Summary

Code

NQB

One-letter code

X

Molecule name

N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide
OpenEye OEToolkits 1.9.2 N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]benzamide

Formula

C24 H27 N5 O2

Formal charge

0

Molecular weight

417.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)c2cc(c(cc2)C)N3C(=O)c4cc(ccc4N=C3)N5CCN(C)CC5
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5

IUPAC InChI

InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)

IUPAC InChI key

ZMAZXHICVRYLQN-UHFFFAOYSA-N
NQB

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned