Chemical Components in the PDB

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AJ9 : Summary

Code

AJ9

One-letter code

X

Molecule name

3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one

Formula

C24 H27 N O3

Formal charge

0

Molecular weight

377.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C
Canonical SMILES CACTVS 3.385 CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C

IUPAC InChI

InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3

IUPAC InChI key

MWFBGTXYOJLQIW-UHFFFAOYSA-N
AJ9

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-29

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



AJ9 : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C17 C C1 N Y N 0 -2.352 1.392 0.522
2 C20 C C2 N Y N 0 -4.081 -0.562 -0.444
3 C21 C C3 N Y N 0 -2.755 -0.551 -0.851
4 C23 C C4 N N N 0 -6.744 -0.575 0.381
5 C24 C C5 N N N 0 -8.194 -0.636 0.788
6 C25 C C6 N N N 0 -6.223 -1.521 -0.525
7 C28 C C7 N N N 0 -6.466 1.415 1.858
8 C01 C C8 N Y N 0 -1.897 0.426 -0.373
9 C18 C C9 N Y N 0 -3.651 1.39 0.94
10 C19 C C10 N Y N 0 -4.533 0.413 0.464
11 C22 C C11 N N N 0 -5.935 0.392 0.887
12 O02 O O1 N N N 0 -0.602 0.442 -0.78
13 O26 O O2 N N N 0 -4.935 -1.503 -0.901
14 O27 O O3 N N N 0 -6.959 -2.384 -0.971
15 H1 H H1 N N N 0 -1.671 2.146 0.89
16 H2 H H2 N N N 0 -2.395 -1.296 -1.545
17 H3 H H3 N N N 0 -8.789 -0.035 0.101
18 H4 H H4 N N N 0 -8.536 -1.671 0.756
19 H5 H H5 N N N 0 -8.304 -0.248 1.8
20 H6 H H6 N N N 0 -7.523 1.227 2.042
21 H7 H H7 N N N 0 -5.915 1.346 2.796
22 H8 H H8 N N N 0 -6.342 2.413 1.437
23 H9 H H9 N N N 0 -3.997 2.138 1.637
24 C1 C C12 N N N 0 0.232 1.475 -0.251
25 C2 C C13 N N N 0 1.645 1.332 -0.82
26 C3 C C14 N N N 0 2.506 2.508 -0.352
27 C4 C C15 N N N 0 3.934 2.328 -0.873
28 N1 N N1 N N N 0 4.484 1.063 -0.369
29 C6 C C16 N N N 0 3.701 -0.084 -0.844
30 C7 C C17 N N N 0 2.267 0.024 -0.321
31 C8 C C18 N N N 0 5.9 0.922 -0.735
32 C9 C C19 N Y N 0 6.494 -0.252 -0.001
33 C10 C C20 N Y N 0 6.46 -1.512 -0.57
34 C11 C C21 N Y N 0 7.005 -2.589 0.103
35 C12 C C22 N Y N 0 7.584 -2.407 1.345
36 C13 C C23 N Y N 0 7.619 -1.148 1.914
37 C14 C C24 N Y N 0 7.078 -0.069 1.239
38 H10 H H10 N N N 0 -0.175 2.448 -0.528
39 H11 H H11 N N N 0 0.267 1.392 0.836
40 H12 H H12 N N N 0 1.6 1.323 -1.908
41 H13 H H13 N N N 0 2.092 3.439 -0.74
42 H14 H H14 N N N 0 2.518 2.54 0.737
43 H15 H H15 N N N 0 3.923 2.309 -1.963
44 H16 H H16 N N N 0 4.553 3.156 -0.53
45 H17 H H17 N N N 0 3.691 -0.091 -1.933
46 H18 H H18 N N N 0 4.152 -1.007 -0.479
47 H19 H H19 N N N 0 2.275 0.017 0.769
48 H20 H H20 N N N 0 1.682 -0.82 -0.687
49 H21 H H21 N N N 0 5.983 0.759 -1.809
50 H22 H H22 N N N 0 6.438 1.831 -0.463
51 H23 H H23 N N N 0 6.008 -1.654 -1.541
52 H24 H H24 N N N 0 6.978 -3.573 -0.342
53 H25 H H25 N N N 0 8.009 -3.249 1.871
54 H26 H H26 N N N 0 8.071 -1.006 2.884
55 H27 H H27 N N N 0 7.104 0.914 1.683



AJ9 : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O02 C01 O C sing 1.36 N N
2 C21 C01 C C doub 1.39 N Y
3 C21 C20 C C sing 1.39 N Y
4 C01 C17 C C sing 1.39 N Y
5 O26 C20 O C sing 1.35 N N
6 O26 C25 O C sing 1.34 N N
7 C20 C19 C C doub 1.41 N Y
8 O27 C25 O C doub 1.22 N N
9 C17 C18 C C doub 1.36 N Y
10 C25 C23 C C sing 1.41 N N
11 C19 C18 C C sing 1.4 N Y
12 C19 C22 C C sing 1.46 N N
13 C23 C22 C C doub 1.36 N N
14 C23 C24 C C sing 1.51 N N
15 C22 C28 C C sing 1.51 N N
16 C17 H1 C H sing 1.08 N N
17 C21 H2 C H sing 1.08 N N
18 C24 H3 C H sing 1.09 N N
19 C24 H4 C H sing 1.09 N N
20 C24 H5 C H sing 1.09 N N
21 C28 H6 C H sing 1.09 N N
22 C28 H7 C H sing 1.09 N N
23 C28 H8 C H sing 1.09 N N
24 C18 H9 C H sing 1.08 N N
25 O02 C1 O C sing 1.43 N N
26 C1 C2 C C sing 1.53 N N
27 C2 C3 C C sing 1.53 N N
28 C3 C4 C C sing 1.53 N N
29 C4 N1 C N sing 1.47 N N
30 N1 C6 N C sing 1.47 N N
31 C6 C7 C C sing 1.53 N N
32 C7 C2 C C sing 1.53 N N
33 N1 C8 N C sing 1.47 N N
34 C8 C9 C C sing 1.51 N N
35 C9 C10 C C sing 1.38 N Y
36 C10 C11 C C doub 1.38 N Y
37 C11 C12 C C sing 1.38 N Y
38 C12 C13 C C doub 1.38 N Y
39 C13 C14 C C sing 1.38 N Y
40 C14 C9 C C doub 1.38 N Y
41 C1 H10 C H sing 1.09 N N
42 C1 H11 C H sing 1.09 N N
43 C2 H12 C H sing 1.09 N N
44 C3 H13 C H sing 1.09 N N
45 C3 H14 C H sing 1.09 N N
46 C4 H15 C H sing 1.09 N N
47 C4 H16 C H sing 1.09 N N
48 C6 H17 C H sing 1.09 N N
49 C6 H18 C H sing 1.09 N N
50 C7 H19 C H sing 1.09 N N
51 C7 H20 C H sing 1.09 N N
52 C8 H21 C H sing 1.09 N N
53 C8 H22 C H sing 1.09 N N
54 C10 H23 C H sing 1.08 N N
55 C11 H24 C H sing 1.08 N N
56 C12 H25 C H sing 1.08 N N
57 C13 H26 C H sing 1.08 N N
58 C14 H27 C H sing 1.08 N N



AJ9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AJ9 7qb4 Open in New Window Bound ligand 2 1