Chemical Components in the PDB

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ZZQ : Summary

Code

ZZQ

One-letter code

X

Molecule name

2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide
OpenEye OEToolkits 1.6.1 2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-N-quinoxalin-6-yl-ethanamide

Formula

C25 H23 N5 O3 S

Formal charge

0

Molecular weight

473.547 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C5=C(N=C(SCC(=O)Nc2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5
SMILES CACTVS 3.352 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
SMILES OpenEye OEToolkits 1.6.1 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5
Canonical SMILES CACTVS 3.352 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
Canonical SMILES OpenEye OEToolkits 1.6.1 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5

IUPAC InChI

InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31)

IUPAC InChI key

AXVDURNCPXUGDZ-UHFFFAOYSA-N
ZZQ

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned