Chemical Components in the PDB

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A1O : Summary

Code

A1O

One-letter code

X

Molecule name

Quinabactin

Synonyms

1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
OpenEye OEToolkits 1.7.6 1-(4-methylphenyl)-N-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

Formula

C20 H24 N2 O3 S

Formal charge

0

Molecular weight

372.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
SMILES OpenEye OEToolkits 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
Canonical SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C

IUPAC InChI

InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3

IUPAC InChI key

IVHKSUMLZQXFPR-UHFFFAOYSA-N
A1O

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-28

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



A1O : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -2.96 0.286 0.155
2 C2 C C2 N Y N 0 -2.643 1.448 -0.536
3 C3 C C3 N Y N 0 -2.072 -0.23 1.089
4 C4 C C4 N Y N 0 -0.873 0.413 1.33
5 C5 C C5 N Y N 0 -0.557 1.575 0.639
6 C6 C C6 N N N 0 -4.178 -2.727 0.547
7 C7 C C7 N Y N 0 -1.446 2.091 -0.296
8 C8 C C8 N N N 0 -4.696 -1.326 0.88
9 C9 C C9 N N N 0 -3.61 2.005 -1.549
10 C10 C C10 N Y N 0 5.907 -0.334 -1.061
11 C11 C C11 N Y N 0 5.856 -1.683 -0.764
12 C12 C C12 N N N 0 -4.34 0.855 -2.245
13 C13 C C13 N N N 0 -4.866 -0.113 -1.22
14 C14 C C14 N N N 0 -4.724 -3.729 1.566
15 C15 C C15 N N N 0 2.285 0.66 -0.675
16 C16 C C16 N Y N 0 3.544 -0.167 -0.708
17 C17 C C17 N Y N 0 3.494 -1.515 -0.405
18 C18 C C18 N Y N 0 4.751 0.424 -1.031
19 C19 C C19 N Y N 0 4.65 -2.274 -0.436
20 N1 N N1 N N N 0 0.657 2.226 0.883
21 N2 N N2 N N N 0 -4.174 -0.367 -0.096
22 O1 O O1 N N N 0 1.762 0.322 1.919
23 O2 O O2 N N N 0 -5.922 -0.677 -1.413
24 O3 O O3 N N N 0 3.059 2.323 1.262
25 S1 S S1 N N N 0 2.059 1.351 0.987
26 C20 C C20 N N N 0 7.115 -2.51 -0.797
27 H1 H H1 N N N 0 -2.318 -1.133 1.627
28 H2 H H2 N N N 0 -0.182 0.012 2.056
29 H3 H H3 N N N 0 -4.509 -3.008 -0.453
30 H4 H H4 N N N 0 -3.089 -2.729 0.583
31 H5 H H5 N N N 0 -1.201 2.995 -0.833
32 H6 H H6 N N N 0 -5.786 -1.324 0.844
33 H7 H H7 N N N 0 -4.366 -1.045 1.879
34 H8 H H8 N N N 0 -4.336 2.644 -1.046
35 H9 H H9 N N N 0 -3.064 2.589 -2.29
36 H10 H H10 N N N 0 6.85 0.128 -1.312
37 H11 H H11 N N N 0 -5.171 1.254 -2.827
38 H12 H H12 N N N 0 -3.649 0.337 -2.909
39 H13 H H13 N N N 0 -4.355 -4.726 1.328
40 H14 H H14 N N N 0 -4.393 -3.447 2.565
41 H15 H H15 N N N 0 -5.814 -3.726 1.53
42 H16 H H16 N N N 0 2.364 1.471 -1.399
43 H17 H H17 N N N 0 1.431 0.031 -0.926
44 H18 H H18 N N N 0 2.553 -1.975 -0.145
45 H19 H H19 N N N 0 4.792 1.479 -1.259
46 H20 H H20 N N N 0 4.61 -3.328 -0.205
47 H21 H H21 N N N 0 0.677 3.19 0.992
48 H22 H H22 N N N 0 7.584 -2.498 0.187
49 H23 H H23 N N N 0 6.869 -3.536 -1.069
50 H24 H H24 N N N 0 7.804 -2.094 -1.533



A1O : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C6 C C sing 1.53 N N
2 C6 C8 C C sing 1.53 N N
3 C8 N2 C N sing 1.46 N N
4 O2 C13 O C doub 1.21 N N
5 C13 N2 C N sing 1.34 N N
6 C13 C12 C C sing 1.5 N N
7 N2 C1 N C sing 1.4 N N
8 C12 C9 C C sing 1.53 N N
9 C1 C3 C C doub 1.39 N Y
10 C1 C2 C C sing 1.39 N Y
11 C3 C4 C C sing 1.38 N Y
12 C9 C2 C C sing 1.51 N N
13 C2 C7 C C doub 1.38 N Y
14 C4 C5 C C doub 1.39 N Y
15 C7 C5 C C sing 1.39 N Y
16 C5 N1 C N sing 1.4 N N
17 C20 C11 C C sing 1.51 N N
18 N1 S1 N S sing 1.66 N N
19 C11 C10 C C doub 1.38 N Y
20 C11 C19 C C sing 1.38 N Y
21 O3 S1 O S doub 1.42 N N
22 C10 C18 C C sing 1.38 N Y
23 C19 C17 C C doub 1.38 N Y
24 S1 O1 S O doub 1.42 N N
25 S1 C15 S C sing 1.81 N N
26 C18 C16 C C doub 1.38 N Y
27 C17 C16 C C sing 1.38 N Y
28 C16 C15 C C sing 1.51 N N
29 C3 H1 C H sing 1.08 N N
30 C4 H2 C H sing 1.08 N N
31 C6 H3 C H sing 1.09 N N
32 C6 H4 C H sing 1.09 N N
33 C7 H5 C H sing 1.08 N N
34 C8 H6 C H sing 1.09 N N
35 C8 H7 C H sing 1.09 N N
36 C9 H8 C H sing 1.09 N N
37 C9 H9 C H sing 1.09 N N
38 C10 H10 C H sing 1.08 N N
39 C12 H11 C H sing 1.09 N N
40 C12 H12 C H sing 1.09 N N
41 C14 H13 C H sing 1.09 N N
42 C14 H14 C H sing 1.09 N N
43 C14 H15 C H sing 1.09 N N
44 C15 H16 C H sing 1.09 N N
45 C15 H17 C H sing 1.09 N N
46 C17 H18 C H sing 1.08 N N
47 C18 H19 C H sing 1.08 N N
48 C19 H20 C H sing 1.08 N N
49 N1 H21 N H sing 0.97 N N
50 C20 H22 C H sing 1.09 N N
51 C20 H23 C H sing 1.09 N N
52 C20 H24 C H sing 1.09 N N



A1O : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
A1O 4la7 Open in New Window Bound ligand 1 1
A1O 4lg5 Open in New Window Bound ligand 1 1
A1O 8aya Open in New Window Bound ligand 1 1