Chemical Components in the PDB

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WYF : Summary

Code

WYF

One-letter code

X

Molecule name

(2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
OpenEye OEToolkits 1.7.0 (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3-one

Formula

C21 H18 N2 O5

Formal charge

0

Molecular weight

378.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c5c(O)cc(O)cc5O/C1=C\c3c2cc(OC)ccc2n4c3CNCC4
SMILES CACTVS 3.370 COc1ccc2n3CCNCc3c(C=C4Oc5cc(O)cc(O)c5C4=O)c2c1
SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c(c1)c(c3n2CCNC3)C=C4C(=O)c5c(cc(cc5O4)O)O
Canonical SMILES CACTVS 3.370 COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc(O)c5C4=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c(c1)c(c3n2CCNC3)/C=C\4/C(=O)c5c(cc(cc5O4)O)O

IUPAC InChI

InChI=1S/C21H18N2O5/c1-27-12-2-3-15-13(8-12)14(16-10-22-4-5-23(15)16)9-19-21(26)20-17(25)6-11(24)7-18(20)28-19/h2-3,6-9,22,24-25H,4-5,10H2,1H3/b19-9-

IUPAC InChI key

HUEDLQSVQCSQPS-OCKHKDLRSA-N
WYF

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned