Chemical Components in the PDB

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QG6 : Summary

Code

QG6

One-letter code

X

Molecule name

(1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid

Formula

C16 H28 O4

Formal charge

0

Molecular weight

284.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH](C)CCCOC(=O)[CH]1CCCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCC(C)CCCOC(=O)C1CCCCC1C(=O)O
Canonical SMILES CACTVS 3.385 CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O

IUPAC InChI

InChI=1S/C16H28O4/c1-3-7-12(2)8-6-11-20-16(19)14-10-5-4-9-13(14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13+,14-/m1/s1

IUPAC InChI key

LIIPZKBBDLBJSA-HZSPNIEDSA-N
QG6

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-28

Last modified at

2023-05-15

Status

Released

Obsoleted

Not Assigned



QG6 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 7.21 0.245 0.574
2 C16 C C2 N N N 0 -2.753 1.348 0.853
3 C17 C C3 N N N 0 -4.031 2.189 0.889
4 C18 C C4 N N N 0 -5.239 1.294 0.606
5 C19 C C5 N N N 0 -5.088 0.656 -0.776
6 C14 C C6 N N N 0 8.428 -0.679 0.645
7 C10 C C7 R N N 0 4.759 0.356 0.105
8 C11 C C8 N N N 0 4.955 1.373 -1.021
9 C12 C C9 N N N 0 5.976 -0.567 0.176
10 C02 C C10 N N N 0 -3.891 -1.267 0.234
11 C03 C C11 S N N 0 -3.81 -0.185 -0.813
12 C04 C C12 R N N 0 -2.602 0.71 -0.53
13 C05 C C13 N N N 0 -1.344 -0.119 -0.565
14 C07 C C14 N N N 0 1.016 -0.4 -0.393
15 C08 C C15 N N N 0 2.271 0.431 -0.118
16 C09 C C16 N N N 0 3.504 -0.474 -0.171
17 O01 O O1 N N N 0 -4.878 -2.175 0.186
18 O06 O O2 N N N 0 -0.153 0.46 -0.343
19 O15 O O3 N N N 0 -1.407 -1.303 -0.794
20 O20 O O4 N N N 0 -3.067 -1.316 1.116
21 H131 H H1 N N N 0 7.044 0.703 1.549
22 H132 H H2 N N N 0 7.388 1.023 -0.168
23 H161 H H3 N N N 0 -1.893 1.986 1.055
24 H162 H H4 N N N 0 -2.812 0.566 1.61
25 H172 H H5 N N N 0 -4.139 2.644 1.874
26 H171 H H6 N N N 0 -3.973 2.971 0.132
27 H182 H H7 N N N 0 -5.297 0.512 1.363
28 H191 H H10 N N N 0 -5.03 1.438 -1.533
29 H181 H H8 N N N 0 -6.149 1.893 0.632
30 H192 H H9 N N N 0 -5.949 0.018 -0.978
31 H141 H H11 N N N 0 9.307 -0.101 0.929
32 H143 H H12 N N N 0 8.25 -1.458 1.387
33 H142 H H13 N N N 0 8.594 -1.137 -0.33
34 H101 H H14 N N N 0 4.646 0.882 1.054
35 H113 H H15 N N N 0 5.068 0.848 -1.969
36 H112 H H16 N N N 0 4.088 2.032 -1.071
37 H111 H H17 N N N 0 5.849 1.965 -0.825
38 H121 H H18 N N N 0 6.142 -1.025 -0.799
39 H122 H H19 N N N 0 5.799 -1.346 0.918
40 H031 H H20 N N N 0 -3.703 -0.64 -1.798
41 H041 H H21 N N N 0 -2.544 1.492 -1.286
42 H071 H H22 N N N 0 1.091 -0.854 -1.381
43 H072 H H23 N N N 0 0.925 -1.181 0.36
44 H082 H H24 N N N 0 2.362 1.213 -0.872
45 H081 H H25 N N N 0 2.197 0.886 0.87
46 H092 H H26 N N N 0 3.579 -0.929 -1.158
47 H091 H H27 N N N 0 3.413 -1.256 0.583
48 H1 H H28 N N N 0 -4.889 -2.849 0.879



QG6 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C13 C C sing 1.53 N N
2 C13 C12 C C sing 1.53 N N
3 O15 C05 O C doub 1.21 N N
4 O20 C02 O C doub 1.21 N N
5 C12 C10 C C sing 1.53 N N
6 C10 C09 C C sing 1.53 N N
7 C10 C11 C C sing 1.53 N N
8 C07 O06 C O sing 1.45 N N
9 C07 C08 C C sing 1.53 N N
10 C05 O06 C O sing 1.34 N N
11 C05 C04 C C sing 1.51 N N
12 C02 O01 C O sing 1.34 N N
13 C02 C03 C C sing 1.51 N N
14 C09 C08 C C sing 1.53 N N
15 C16 C04 C C sing 1.53 N N
16 C16 C17 C C sing 1.53 N N
17 C04 C03 C C sing 1.53 N N
18 C03 C19 C C sing 1.53 N N
19 C19 C18 C C sing 1.53 N N
20 C17 C18 C C sing 1.53 N N
21 C13 H131 C H sing 1.09 N N
22 C13 H132 C H sing 1.09 N N
23 C16 H161 C H sing 1.09 N N
24 C16 H162 C H sing 1.09 N N
25 C17 H172 C H sing 1.09 N N
26 C17 H171 C H sing 1.09 N N
27 C18 H182 C H sing 1.09 N N
28 C18 H181 C H sing 1.09 N N
29 C19 H192 C H sing 1.09 N N
30 C19 H191 C H sing 1.09 N N
31 C14 H141 C H sing 1.09 N N
32 C14 H143 C H sing 1.09 N N
33 C14 H142 C H sing 1.09 N N
34 C10 H101 C H sing 1.09 N N
35 C11 H113 C H sing 1.09 N N
36 C11 H112 C H sing 1.09 N N
37 C11 H111 C H sing 1.09 N N
38 C12 H121 C H sing 1.09 N N
39 C12 H122 C H sing 1.09 N N
40 C03 H031 C H sing 1.09 N N
41 C04 H041 C H sing 1.09 N N
42 C07 H071 C H sing 1.09 N N
43 C07 H072 C H sing 1.09 N N
44 C08 H082 C H sing 1.09 N N
45 C08 H081 C H sing 1.09 N N
46 C09 H092 C H sing 1.09 N N
47 C09 H091 C H sing 1.09 N N
48 O01 H1 O H sing 0.97 N N



QG6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QG6 8bff Open in New Window Bound ligand 1 1