Chemical Components in the PDB

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XER : Summary

Code

XER

One-letter code

X

Molecule name

3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 6-chloranyl-2-fluoranyl-thieno[3,2-b]thiophene-5-carboxylic acid

Formula

C7 H2 Cl F O2 S2

Formal charge

0

Molecular weight

236.671 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc2sc(c(Cl)c2s1)C(=O)O
SMILES CACTVS 3.385 OC(=O)c1sc2cc(F)sc2c1Cl
SMILES OpenEye OEToolkits 2.0.7 c1c2c(c(c(s2)C(=O)O)Cl)sc1F
Canonical SMILES CACTVS 3.385 OC(=O)c1sc2cc(F)sc2c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2c(c(c(s2)C(=O)O)Cl)sc1F

IUPAC InChI

InChI=1S/C7H2ClFO2S2/c8-4-5-2(1-3(9)13-5)12-6(4)7(10)11/h1H,(H,10,11)

IUPAC InChI key

UXMBSHHPPVOPJU-UHFFFAOYSA-N
XER

wwPDB Information

Atom count

15 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-14

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned