Chemical Components in the PDB

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0H7 : Summary

Code

0H7

One-letter code

X

Molecule name

(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
OpenEye OEToolkits 1.7.6 [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-bis(5-chloranylthiophen-2-yl)methanol

Formula

C16 H17 Cl2 N O S2

Formal charge

0

Molecular weight

374.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
SMILES CACTVS 3.370 OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl
Canonical SMILES CACTVS 3.370 OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl

IUPAC InChI

InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1

IUPAC InChI key

ZDHSJVXBNDEQSR-NSHDSACASA-N
0H7

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-18

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



0H7 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N N N 0 1.345 -4.011 1.49
2 C11 C C11 N Y N 0 0.917 0.657 -0.643
3 C12 C C12 N Y N 0 1.317 1.348 -1.711
4 C13 C C13 N Y N 0 2.138 2.429 -1.433
5 C14 C C14 N Y N 0 2.402 2.615 -0.138
6 C17 C C17 N Y N 0 -1.416 -0.122 -0.576
7 C18 C C18 N Y N 0 -2.334 -0.275 -1.531
8 C19 C C19 N Y N 0 -3.595 0.201 -1.211
9 C2 C C2 N N N 0 0.023 -0.556 -0.678
10 C20 C C20 N Y N 0 -3.699 0.741 0.0060
11 C3 C C3 R N N 0 0.364 -1.474 0.497
12 C4 C C4 N N N 0 -0.417 -2.785 0.367
13 C6 C C6 N N N 0 1.372 -3.788 -0.921
14 C7 C C7 N N N 0 2.204 -2.506 -0.828
15 C8 C C8 N N N 0 1.865 -1.79 0.485
16 C9 C C9 N N N 0 2.176 -2.735 1.652
17 CL1 CL CL1 N N N 0 3.396 3.883 0.509
18 CL2 CL CL2 N N N 0 -5.149 1.416 0.681
19 H1 H H1 N N N 0 -0.321 -2.053 -1.997
20 H10 H H10 N N N 0 2.442 -0.869 0.57
21 H11 H H11 N N N 0 3.236 -2.987 1.646
22 H12 H H12 N N N 0 1.921 -2.249 2.594
23 H13 H H13 N N N 0 0.695 -4.135 2.357
24 H14 H H14 N N N 0 2.01 -4.87 1.408
25 H15 H H15 N N N 0 1.025 1.084 -2.716
26 H16 H H16 N N N 0 2.533 3.072 -2.205
27 H17 H H17 N N N 0 -2.112 -0.734 -2.483
28 H18 H H18 N N N 0 -4.428 0.145 -1.895
29 H2 H H2 N N N 0 0.102 -0.982 1.434
30 H3 H H3 N N N 0 -1.054 -2.917 1.242
31 H4 H H4 N N N 0 -1.034 -2.753 -0.531
32 H6 H H6 N N N 0 2.038 -4.65 -0.983
33 H7 H H7 N N N 0 0.743 -3.75 -1.81
34 H8 H H8 N N N 0 3.264 -2.757 -0.845
35 H9 H H9 N N N 0 1.967 -1.856 -1.671
36 N5 N N5 N N N 0 0.526 -3.908 0.274
37 O1 O O1 N N N 0 0.223 -1.259 -1.906
38 S16 S S16 N Y N 0 1.585 1.382 0.814
39 S22 S S22 N Y N 0 -2.144 0.655 0.824



0H7 : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 C20 CL C sing 1.74 N N
2 C19 C20 C C doub 1.34 N Y
3 C19 C18 C C sing 1.39 N Y
4 C20 S22 C S sing 1.76 N Y
5 C18 C17 C C doub 1.33 N Y
6 S22 C17 S C sing 1.76 N Y
7 C17 C2 C C sing 1.51 N N
8 S16 C14 S C sing 1.76 N Y
9 S16 C11 S C sing 1.76 N Y
10 CL1 C14 CL C sing 1.74 N N
11 O1 C2 O C sing 1.43 N N
12 C14 C13 C C doub 1.33 N Y
13 C2 C11 C C sing 1.51 N N
14 C2 C3 C C sing 1.53 N N
15 C11 C12 C C doub 1.33 N Y
16 C13 C12 C C sing 1.39 N Y
17 C4 C3 C C sing 1.53 N N
18 C4 N5 C N sing 1.47 N N
19 C3 C8 C C sing 1.53 N N
20 C6 N5 C N sing 1.47 N N
21 C6 C7 C C sing 1.53 N N
22 N5 C10 N C sing 1.47 N N
23 C7 C8 C C sing 1.53 N N
24 C8 C9 C C sing 1.53 N N
25 C10 C9 C C sing 1.53 N N
26 O1 H1 O H sing 0.97 N N
27 C3 H2 C H sing 1.09 N N
28 C4 H3 C H sing 1.09 N N
29 C4 H4 C H sing 1.09 N N
30 C6 H6 C H sing 1.09 N N
31 C6 H7 C H sing 1.09 N N
32 C7 H8 C H sing 1.09 N N
33 C7 H9 C H sing 1.09 N N
34 C8 H10 C H sing 1.09 N N
35 C9 H11 C H sing 1.09 N N
36 C9 H12 C H sing 1.09 N N
37 C10 H13 C H sing 1.09 N N
38 C10 H14 C H sing 1.09 N N
39 C12 H15 C H sing 1.08 N N
40 C13 H16 C H sing 1.08 N N
41 C18 H17 C H sing 1.08 N N
42 C19 H18 C H sing 1.08 N N



0H7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0H7 4da5 Open in New Window Bound ligand 2 1