Chemical Components in the PDB

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AQZ : Summary

Code

AQZ

One-letter code

X

Molecule name

N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino}-4-methylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methyl-phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide

Formula

C32 H37 N7 O4

Formal charge

0

Molecular weight

583.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc4ccc(c(Nc3ncnc2c3cc(OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOCC6
SMILES CACTVS 3.341 COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC4)NC(=O)c5ccnc(c5)N6CCOCC6
Canonical SMILES CACTVS 3.341 COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC4)NC(=O)c5ccnc(c5)N6CCOCC6

IUPAC InChI

InChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)

IUPAC InChI key

LGTPGGBSDIEHKM-UHFFFAOYSA-N
AQZ

wwPDB Information

Atom count

80 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-19

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned