Chemical Components in the PDB

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CNL : Summary

Code

CNL

One-letter code

X

Molecule name

1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
OpenEye OEToolkits 1.5.0 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

Formula

C10 H18 O

Formal charge

0

Molecular weight

154.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O2C1(CCC(CC1)C2(C)C)C
SMILES CACTVS 3.341 CC12CCC(CC1)C(C)(C)O2
SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC(O1)(CC2)C)C
Canonical SMILES CACTVS 3.341 CC12CCC(CC1)C(C)(C)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC(O1)(CC2)C)C

IUPAC InChI

InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

IUPAC InChI key

WEEGYLXZBRQIMU-WAAGHKOSSA-N
CNL

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



CNL : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.173 -0.385 -0.005
2 C2 C C2 N N N 0 1.231 0.515 -1.239
3 C3 C C3 N N N 0 0.006 1.437 -1.233
4 C4 C C4 N N N 0 -0.828 1.104 0.011
5 C5 C C5 N N N 0 0.007 1.412 1.261
6 C6 C C6 N N N 0 1.215 0.466 1.266
7 C7 C C7 N N N 0 2.391 -1.312 -0.015
8 C8 C C8 N N N 0 -1.161 -0.387 -0.004
9 C9 C C9 N N N 0 -1.978 -0.728 1.243
10 C10 C C10 N N N 0 -1.999 -0.697 -1.247
11 O O O N N N 0 -0.003 -1.177 -0.035
12 H21 H 1H2 N N N 0 2.141 1.115 -1.213
13 H22 H 2H2 N N N 0 1.221 -0.099 -2.14
14 H31 H 1H3 N N N 0 -0.588 1.269 -2.131
15 H32 H 2H3 N N N 0 0.328 2.478 -1.193
16 H4 H H4 N N N 0 -1.741 1.699 0.018
17 H51 H 1H5 N N N 0 -0.593 1.247 2.156
18 H52 H 2H5 N N N 0 0.349 2.446 1.231
19 H61 H 1H6 N N N 0 1.17 -0.182 2.141
20 H62 H 2H6 N N N 0 2.136 1.049 1.286
21 H71 H 1H7 N N N 0 2.364 -1.957 0.863
22 H72 H 2H7 N N N 0 2.373 -1.924 -0.917
23 H73 H 3H7 N N N 0 3.302 -0.715 0.0
24 H91 H 1H9 N N N 0 -2.899 -0.145 1.245
25 H92 H 2H9 N N N 0 -2.22 -1.79 1.24
26 H93 H 3H9 N N N 0 -1.397 -0.49 2.134
27 H101 H 1H10 N N N 0 -1.432 -0.437 -2.141
28 H102 H 2H10 N N N 0 -2.241 -1.759 -1.266
29 H103 H 3H10 N N N 0 -2.92 -0.114 -1.219



CNL : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C1 C6 C C sing 1.53 N N
3 C1 C7 C C sing 1.53 N N
4 C1 O C O sing 1.42 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 C8 C C sing 1.53 N N
13 C4 H4 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 H51 C H sing 1.09 N N
16 C5 H52 C H sing 1.09 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C7 H71 C H sing 1.09 N N
20 C7 H72 C H sing 1.09 N N
21 C7 H73 C H sing 1.09 N N
22 C8 C9 C C sing 1.53 N N
23 C8 C10 C C sing 1.53 N N
24 C8 O C O sing 1.4 N N
25 C9 H91 C H sing 1.09 N N
26 C9 H92 C H sing 1.09 N N
27 C9 H93 C H sing 1.09 N N
28 C10 H101 C H sing 1.09 N N
29 C10 H102 C H sing 1.09 N N
30 C10 H103 C H sing 1.09 N N



CNL : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
CNL 1t2b Open in New Window Bound ligand 2 1
CNL 3be0 Open in New Window Bound ligand 2 1
CNL 4fmx Open in New Window Bound ligand 2 1
CNL 4fyz Open in New Window Bound ligand 2 1
CNL 4l6g Open in New Window Bound ligand 2 1
CNL 4l77 Open in New Window Bound ligand 2 1
CNL 4lht Open in New Window Bound ligand 2 1