Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

S68 : Summary

Code

S68

One-letter code

X

Molecule name

endosulfan

Synonyms

6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide
(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

Formula

C9 H6 Cl6 O3 S

Formal charge

0

Molecular weight

406.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=O)OC[CH]3[C]1(Cl)C2(Cl)Cl
SMILES OpenEye OEToolkits 2.0.7 C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19+

IUPAC InChI key

RDYMFSUJUZBWLH-BEJSPLBDSA-N
S68

wwPDB Information

Atom count

25 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-10

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned



S68 : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAH C C1 N N N 0 1.76 -1.279 0.231
2 CAI C C2 N N N 0 1.755 1.29 0.24
3 CAL C C3 N N N 0 -0.465 -0.66 -1.175
4 CAM C C4 N N N 0 -0.467 0.661 -1.173
5 CAN C C5 R N N 0 0.562 -0.769 1.035
6 CAO C C6 S N N 0 0.558 0.77 1.039
7 CAQ C C7 N N N 0 -1.703 -0.004 0.744
8 OAA O O1 N N N 0 3.878 0.013 -0.688
9 CAR C C8 S N N 0 -0.738 -1.146 0.254
10 CAS C C9 R N N 0 -0.743 1.143 0.257
11 OAJ O O2 N N N 0 2.94 -1.197 1.032
12 OAK O O3 N N N 0 2.935 1.206 1.041
13 SAP S S1 S N N 0 3.817 0.007 0.732
14 CL1 CL CL1 N N N 0 -0.199 -1.673 -2.559
15 CL2 CL CL2 N N N 0 -0.202 1.679 -2.554
16 CL3 CL CL3 N N N 0 -1.922 -0.007 2.534
17 CL4 CL CL4 N N N 0 -3.279 -0.004 -0.132
18 CL5 CL CL5 N N N 0 -1.311 -2.846 0.426
19 CL6 CL CL6 N N N 0 -1.347 2.833 0.43
20 H1 H H1 N N N 0 1.589 -2.316 -0.058
21 H2 H H2 N N N 0 1.884 -0.668 -0.663
22 H3 H H3 N N N 0 1.882 0.686 -0.659
23 H4 H H4 N N N 0 1.58 2.329 -0.041
24 H5 H H5 N N N 0 0.565 -1.17 2.049
25 H6 H H6 N N N 0 0.556 1.166 2.055



S68 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL5 CAR CL C sing 1.8 N N
2 CL1 CAL CL C sing 1.74 N N
3 CAR CAL C C sing 1.53 N N
4 CAR CAN C C sing 1.56 N N
5 CAR CAQ C C sing 1.57 N N
6 CAH CAN C C sing 1.53 N N
7 CAH OAJ C O sing 1.43 N N
8 CAL CAM C C doub 1.32 N N
9 CL4 CAQ CL C sing 1.8 N N
10 CAN CAO C C sing 1.54 N N
11 OAJ SAP O S sing 1.52 N N
12 CAQ CL3 C CL sing 1.8 N N
13 CAQ CAS C C sing 1.57 N N
14 CAM CAS C C sing 1.53 N N
15 CAM CL2 C CL sing 1.74 N N
16 CAS CAO C C sing 1.56 N N
17 CAS CL6 C CL sing 1.8 N N
18 SAP OAA S O doub 1.42 N N
19 SAP OAK S O sing 1.52 N N
20 CAO CAI C C sing 1.53 N N
21 CAI OAK C O sing 1.43 N N
22 CAH H1 C H sing 1.09 N N
23 CAH H2 C H sing 1.09 N N
24 CAI H3 C H sing 1.09 N N
25 CAI H4 C H sing 1.09 N N
26 CAN H5 C H sing 1.09 N N
27 CAO H6 C H sing 1.09 N N



S68 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
S68 7axb Open in New Window Bound ligand 1 1
S68 7axk Open in New Window Bound ligand 1 1