Chemical Components in the PDB

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Y55 : Summary

Code

Y55

One-letter code

X

Molecule name

7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
OpenEye OEToolkits 2.0.6 7-(furan-2-yl)-2-oxidanyl-4~{H}-isoquinoline-1,3-dione

Formula

C13 H9 N O4

Formal charge

0

Molecular weight

243.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3
SMILES CACTVS 3.385 ON1C(=O)Cc2ccc(cc2C1=O)c3occc3
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O
Canonical SMILES CACTVS 3.385 ON1C(=O)Cc2ccc(cc2C1=O)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O

IUPAC InChI

InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2

IUPAC InChI key

FMBJYDTZYGCAIN-UHFFFAOYSA-N
Y55

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-21

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned