Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

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



XER : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -0.682 -0.609 0.004
2 C7 C C2 N N N 0 -2.927 0.393 -0.003
3 C1 C C3 N Y N 0 2.323 1.338 0.002
4 C2 C C4 N Y N 0 0.946 1.044 0.004
5 C3 C C5 N Y N 0 0.683 -0.306 0.002
6 C5 C C6 N Y N 0 -1.513 0.463 0.001
7 S6 S S1 N Y N 0 -0.58 1.947 0.004
8 O8 O O1 N N N 0 -3.483 -0.689 -0.004
9 O9 O O2 N N N 0 -3.659 1.528 -0.005
10 CL CL CL1 N N N 0 -1.271 -2.241 0.002
11 S10 S S2 N Y N 0 2.215 -1.2 -0.002
12 C11 C C7 N Y N 0 3.136 0.292 -0.002
13 F12 F F1 N N N 0 4.485 0.364 -0.004
14 HC1 H H1 N N N 0 2.693 2.353 0.002
15 H1 H H2 N N N 0 -4.614 1.38 -0.008



XER : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S6 C2 S C sing 1.77 N Y
2 S6 C5 S C sing 1.75 N Y
3 O8 C7 O C doub 1.22 N N
4 C1 C2 C C sing 1.41 N Y
5 C1 C11 C C doub 1.32 N Y
6 C2 C3 C C doub 1.38 N Y
7 C7 C5 C C sing 1.42 N N
8 C7 O9 C O sing 1.35 N N
9 C5 C4 C C doub 1.36 N Y
10 C11 F12 C F sing 1.35 N N
11 C11 S10 C S sing 1.75 N Y
12 C3 C4 C C sing 1.4 N Y
13 C3 S10 C S sing 1.77 N Y
14 C4 CL C CL sing 1.74 N N
15 C1 HC1 C H sing 1.08 N N
16 O9 H1 O H sing 0.97 N N



XER : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
XER 8f4q Open in New Window Bound ligand 3 1
XER 8f5j Open in New Window Bound ligand 1 1