Chemical Components in the PDB

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S6E : Summary

Code

S6E

One-letter code

X

Molecule name

(-)cis-chlordane

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene

Formula

C10 H6 Cl8

Formal charge

0

Molecular weight

409.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
SMILES OpenEye OEToolkits 2.0.7 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 Cl[C@@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m1/s1

IUPAC InChI key

BIWJNBZANLAXMG-ISYKBROGSA-N
S6E

wwPDB Information

Atom count

24 (18 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



S6E : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 R N N 0 0.387 -1.17 -0.838
2 C02 C C2 N N N 0 1.119 -2.022 0.219
3 C03 C C3 R N N 0 2.451 -1.271 0.463
4 CL1 CL CL1 N N N 0 3.641 -1.64 -0.841
5 C05 C C4 S N N 0 2.02 0.215 0.407
6 CL2 CL CL2 N N N 0 3.428 1.265 0.0
7 C07 C C5 R N N 0 0.966 0.267 -0.717
8 C08 C C6 S N N 0 -0.244 1.108 -0.203
9 CL3 CL CL3 N N N 0 -0.097 2.898 -0.362
10 C10 C C7 N N N 0 -0.502 0.57 1.21
11 CL4 CL CL4 N N N 0 -0.199 1.422 2.692
12 C12 C C8 N N N 0 -0.994 -0.651 1.107
13 CL5 CL CL5 N N N 0 -1.446 -1.679 2.431
14 C14 C C9 R N N 0 -1.097 -1.008 -0.381
15 CL6 CL CL6 N N N 0 -2.214 -2.358 -0.804
16 C16 C C10 N N N 0 -1.424 0.411 -0.975
17 CL7 CL CL7 N N N 0 -1.213 0.476 -2.764
18 CL8 CL CL8 N N N 0 -3.041 1.019 -0.459
19 H1 H H1 N N N 0 0.474 -1.575 -1.846
20 H2 H H2 N N N 0 0.536 -2.071 1.138
21 H3 H H3 N N N 0 1.311 -3.023 -0.166
22 H4 H H4 N N N 0 2.86 -1.518 1.442
23 H5 H H5 N N N 0 1.579 0.52 1.357
24 H6 H H6 N N N 0 1.376 0.636 -1.657



S6E : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL1 C03 CL C sing 1.8 N N
2 C02 C03 C C sing 1.55 N N
3 C02 C01 C C sing 1.54 N N
4 C03 C05 C C sing 1.55 N N
5 CL6 C14 CL C sing 1.8 N N
6 C01 C14 C C sing 1.56 N N
7 C01 C07 C C sing 1.55 N N
8 C05 C07 C C sing 1.54 N N
9 C05 CL2 C CL sing 1.8 N N
10 C14 C12 C C sing 1.53 N N
11 C14 C16 C C sing 1.57 N N
12 C07 C08 C C sing 1.56 N N
13 CL5 C12 CL C sing 1.74 N N
14 C12 C10 C C doub 1.32 N N
15 CL7 C16 CL C sing 1.8 N N
16 C16 C08 C C sing 1.57 N N
17 C16 CL8 C CL sing 1.8 N N
18 C08 C10 C C sing 1.53 N N
19 C08 CL3 C CL sing 1.8 N N
20 C10 CL4 C CL sing 1.74 N N
21 C01 H1 C H sing 1.09 N N
22 C02 H2 C H sing 1.09 N N
23 C02 H3 C H sing 1.09 N N
24 C03 H4 C H sing 1.09 N N
25 C05 H5 C H sing 1.09 N N
26 C07 H6 C H sing 1.09 N N



S6E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S6E 7axi Open in New Window Bound ligand 1 1