Chemical Components in the PDB

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6ZU : Summary

Code

6ZU

One-letter code

X

Molecule name

3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate
OpenEye OEToolkits 2.0.5 [4-methyl-2-oxidanylidene-3-(phenylmethyl)chromen-7-yl] methanesulfonate

Formula

C18 H16 O5 S

Formal charge

0

Molecular weight

344.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23OC(=O)C(Cc1ccccc1)=C(C)c2ccc(c3)OS(C)(=O)=O
SMILES CACTVS 3.385 CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13
SMILES OpenEye OEToolkits 2.0.5 CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3
Canonical SMILES CACTVS 3.385 CC1=C(Cc2ccccc2)C(=O)Oc3cc(O[S](C)(=O)=O)ccc13
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3

IUPAC InChI

InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3

IUPAC InChI key

FNVRQJZWEFVUOH-UHFFFAOYSA-N
6ZU

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-03

Last modified at

2017-03-03

Status

Released

Obsoleted

Not Assigned