Chemical Components in the PDB

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BG9 : Summary

Code

BG9

One-letter code

X

Molecule name

(2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)
OpenEye OEToolkits 2.0.6 (~{E})-3-[2-[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]prop-2-enoic acid

Formula

C12 H10 O4

Formal charge

0

Molecular weight

218.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c(c1)[C@H]=[C@H]C(O)=O)C=[C@H]C(O)=O
SMILES CACTVS 3.385 OC(=O)C=Cc1ccccc1C=CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C=CC(=O)O)C=CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)/C=C/c1ccccc1/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1)/C=C/C(=O)O)/C=C/C(=O)O

IUPAC InChI

InChI=1S/C12H10O4/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+

IUPAC InChI key

ZFCNOKDRWHSHNR-KQQUZDAGSA-N
BG9

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-31

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned