Chemical Components in the PDB

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82Y : Summary

Code

82Y

One-letter code

X

Molecule name

N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
OpenEye OEToolkits 2.0.6 4-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)-~{N}-oxidanyl-benzamide

Formula

C18 H16 N2 O5 S

Formal charge

0

Molecular weight

372.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1C(NO)=O)c2c3c(sc2)C(C=C(O3)N4CCOCC4)=O
SMILES CACTVS 3.385 ONC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2csc3c2OC(=CC3=O)N4CCOCC4)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2csc3c2OC(=CC3=O)N4CCOCC4)C(=O)NO

IUPAC InChI

InChI=1S/C18H16N2O5S/c21-14-9-15(20-5-7-24-8-6-20)25-16-13(10-26-17(14)16)11-1-3-12(4-2-11)18(22)19-23/h1-4,9-10,23H,5-8H2,(H,19,22)

IUPAC InChI key

SEKOPSVILCFYRX-UHFFFAOYSA-N
82Y

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-20

Last modified at

2017-02-03

Status

Released

Obsoleted

Not Assigned