Chemical Components in the PDB

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RKY : Summary

Code

RKY

One-letter code

X

Molecule name

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
OpenEye OEToolkits 2.0.7 4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoic acid

Formula

C13 H14 O5

Formal charge

0

Molecular weight

250.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(CCC(O)=O)=O)cc2c1OCCCO2
SMILES CACTVS 3.385 OC(=O)CCC(=O)c1ccc2OCCCOc2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2
Canonical SMILES CACTVS 3.385 OC(=O)CCC(=O)c1ccc2OCCCOc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2

IUPAC InChI

InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)

IUPAC InChI key

RQYNFIARXFWNDM-UHFFFAOYSA-N
RKY

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-13

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned