Chemical Components in the PDB

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QGW : Summary

Code

QGW

One-letter code

X

Molecule name

[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate

Formula

C19 H19 N O4 S

Formal charge

0

Molecular weight

357.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
SMILES OpenEye OEToolkits 2.0.7 CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C
Canonical SMILES CACTVS 3.385 CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3)C)C

IUPAC InChI

InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3

IUPAC InChI key

NVGMNXGIQPMJSN-UHFFFAOYSA-N
QGW

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-16

Last modified at

2020-09-11

Status

Released

Obsoleted

Not Assigned