Chemical Components in the PDB

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J6S : Summary

Code

J6S

One-letter code

X

Molecule name

(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
OpenEye OEToolkits 2.0.6 (3~{E},5~{E})-6-(4-nitrophenyl)-2-oxidanylidene-hexa-3,5-dienoic acid

Formula

C12 H9 N O5

Formal charge

0

Molecular weight

247.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C([C@H]=C\C=C\c1ccc([N+](=O)[O-])cc1)=O)(O)=O
SMILES CACTVS 3.385 OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+

IUPAC InChI key

YFKMPGYOVOFESP-ZPUQHVIOSA-N
J6S

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

2018-08-15

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned