Chemical Components in the PDB

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PJA : Summary

Code

PJA

One-letter code

X

Molecule name

4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid

Synonyms

Psoromic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
OpenEye OEToolkits 1.7.6 10-methanoyl-3-methoxy-4,7-dimethyl-9-oxidanyl-6-oxidanylidene-benzo[b][1,4]benzodioxepine-1-carboxylic acid

Formula

C18 H14 O8

Formal charge

0

Molecular weight

358.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc(O)c3C=O)C
SMILES CACTVS 3.370 COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(c2c1C(=O)Oc3c(c(cc(c3O2)C(=O)O)OC)C)C=O)O
Canonical SMILES CACTVS 3.370 COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(c2c1C(=O)Oc3c(c(cc(c3O2)C(=O)O)OC)C)C=O)O

IUPAC InChI

InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)

IUPAC InChI key

FUCWJKJZOHOLEO-UHFFFAOYSA-N
PJA

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned