Chemical Components in the PDB

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2QA : Summary

Code

2QA

One-letter code

X

Molecule name

8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

Formula

C25 H30 N2 O2

Formal charge

0

Molecular weight

390.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
SMILES CACTVS 3.385 Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
SMILES OpenEye OEToolkits 1.7.6 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4
Canonical SMILES CACTVS 3.385 Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4

IUPAC InChI

InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)

IUPAC InChI key

AMWZXPSBURRZMG-UHFFFAOYSA-N
2QA

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-07

Last modified at

2014-04-04

Status

Released

Obsoleted

Not Assigned



2QA : Atoms of Molecule

Total Number of Atoms: 59
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 2.816 2.055 -1.005
2 O1 O O1 N N N 0 -4.992 -0.866 -0.184
3 C2 C C2 N Y N 0 1.495 1.82 -1.139
4 C3 C C3 N Y N 0 2.267 0.119 0.071
5 C4 C C4 N Y N 0 3.34 0.954 -0.215
6 C5 C C5 N N N 0 4.698 0.661 0.254
7 C6 C C6 N N N 0 4.799 -0.457 1.282
8 C22 C C22 N N N 0 -4.002 -1.571 -0.219
9 N1 N N1 N N N 0 -4.118 -2.914 -0.201
10 C23 C C23 N N N 0 -2.94 -3.776 -0.182
11 C24 C C24 N N N 0 -1.827 -3.201 -1.057
12 C13 C C13 N Y N 0 -1.579 -1.762 -0.691
13 C12 C C12 N Y N 0 -0.316 -1.224 -0.756
14 C14 C C14 N Y N 0 -2.656 -0.967 -0.287
15 C15 C C15 N Y N 0 -2.448 0.37 0.049
16 C17 C C17 N N N 0 -3.606 1.228 0.49
17 C21 C C21 N N N 0 -3.845 2.359 -0.532
18 C20 C C20 N N N 0 -4.245 3.577 0.337
19 C19 C C19 N N N 0 -3.327 3.43 1.576
20 C18 C C18 N N N 0 -3.277 1.909 1.83
21 C16 C C16 N Y N 0 -1.179 0.902 -0.024
22 C11 C C11 N Y N 0 -0.111 0.11 -0.415
23 N N N N Y N 0 1.173 0.658 -0.485
24 C8 C C8 N N N 0 2.411 -1.151 0.87
25 C7 C C7 N N N 0 3.875 -1.599 0.846
26 C10 C C10 N N N 0 4.055 -2.783 1.798
27 C9 C C9 N N N 0 4.246 -2.033 -0.573
28 O O O N N N 0 5.671 1.264 -0.15
29 C C C N N N 0 3.592 3.219 -1.565
30 H1 H H1 N N N 0 0.799 2.447 -1.677
31 H2 H H2 N N N 0 5.827 -0.816 1.335
32 H3 H H3 N N N 0 4.489 -0.086 2.259
33 H4 H H4 N N N 0 -5.002 -3.315 -0.201
34 H5 H H5 N N N 0 -2.579 -3.866 0.842
35 H6 H H6 N N N 0 -3.212 -4.763 -0.554
36 H7 H H7 N N N 0 -0.913 -3.775 -0.903
37 H8 H H8 N N N 0 -2.121 -3.262 -2.104
38 H9 H H9 N N N 0 0.517 -1.835 -1.072
39 H10 H H10 N N N 0 -4.504 0.619 0.591
40 H11 H H11 N N N 0 -2.931 2.569 -1.088
41 H12 H H12 N N N 0 -4.653 2.092 -1.214
42 H13 H H13 N N N 0 -4.038 4.51 -0.188
43 H14 H H14 N N N 0 -5.294 3.519 0.624
44 H15 H H15 N N N 0 -2.33 3.813 1.36
45 H16 H H16 N N N 0 -3.758 3.946 2.433
46 H17 H H17 N N N 0 -4.016 1.631 2.582
47 H18 H H18 N N N 0 -2.28 1.618 2.161
48 H19 H H19 N N N 0 -1.013 1.938 0.235
49 H20 H H20 N N N 0 2.102 -0.97 1.9
50 H21 H H21 N N N 0 1.784 -1.929 0.434
51 H22 H H22 N N N 0 3.416 -3.606 1.478
52 H23 H H23 N N N 0 5.096 -3.106 1.784
53 H24 H H24 N N N 0 3.782 -2.482 2.809
54 H25 H H25 N N N 0 4.109 -1.195 -1.257
55 H26 H H26 N N N 0 5.288 -2.353 -0.595
56 H27 H H27 N N N 0 3.606 -2.86 -0.879
57 H28 H H28 N N N 0 3.596 4.034 -0.841
58 H29 H H29 N N N 0 4.616 2.908 -1.769
59 H30 H H30 N N N 0 3.123 3.556 -2.489



2QA : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 C21 C C sing 1.55 N N
2 C20 C19 C C sing 1.55 N N
3 C21 C17 C C sing 1.54 N N
4 C9 C7 C C sing 1.53 N N
5 O1 C22 O C doub 1.22 N N
6 C19 C18 C C sing 1.54 N N
7 C17 C18 C C sing 1.54 N N
8 C17 C15 C C sing 1.51 N N
9 C10 C7 C C sing 1.53 N N
10 C7 C8 C C sing 1.53 N N
11 C7 C6 C C sing 1.53 N N
12 C22 C14 C C sing 1.48 N N
13 C22 N1 C N sing 1.35 N N
14 C15 C14 C C doub 1.39 N Y
15 C15 C16 C C sing 1.38 N Y
16 C14 C13 C C sing 1.4 N Y
17 C16 C11 C C doub 1.39 N Y
18 C8 C3 C C sing 1.51 N N
19 N1 C23 N C sing 1.46 N N
20 C6 C5 C C sing 1.52 N N
21 C5 O C O doub 1.21 N N
22 C5 C4 C C sing 1.47 N N
23 C3 C4 C C doub 1.39 N Y
24 C3 N C N sing 1.34 N Y
25 C11 N C N sing 1.4 N N
26 C11 C12 C C sing 1.39 N Y
27 C13 C12 C C doub 1.37 N Y
28 C13 C24 C C sing 1.51 N N
29 C4 C1 C C sing 1.45 N Y
30 N C2 N C sing 1.37 N Y
31 C24 C23 C C sing 1.53 N N
32 C1 C2 C C doub 1.35 N Y
33 C1 C C C sing 1.51 N N
34 C2 H1 C H sing 1.08 N N
35 C6 H2 C H sing 1.09 N N
36 C6 H3 C H sing 1.09 N N
37 N1 H4 N H sing 0.97 N N
38 C23 H5 C H sing 1.09 N N
39 C23 H6 C H sing 1.09 N N
40 C24 H7 C H sing 1.09 N N
41 C24 H8 C H sing 1.09 N N
42 C12 H9 C H sing 1.08 N N
43 C17 H10 C H sing 1.09 N N
44 C21 H11 C H sing 1.09 N N
45 C21 H12 C H sing 1.09 N N
46 C20 H13 C H sing 1.09 N N
47 C20 H14 C H sing 1.09 N N
48 C19 H15 C H sing 1.09 N N
49 C19 H16 C H sing 1.09 N N
50 C18 H17 C H sing 1.09 N N
51 C18 H18 C H sing 1.09 N N
52 C16 H19 C H sing 1.08 N N
53 C8 H20 C H sing 1.09 N N
54 C8 H21 C H sing 1.09 N N
55 C10 H22 C H sing 1.09 N N
56 C10 H23 C H sing 1.09 N N
57 C10 H24 C H sing 1.09 N N
58 C9 H25 C H sing 1.09 N N
59 C9 H26 C H sing 1.09 N N
60 C9 H27 C H sing 1.09 N N
61 C H28 C H sing 1.09 N N
62 C H29 C H sing 1.09 N N
63 C H30 C H sing 1.09 N N



2QA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2QA 4o0b Open in New Window Bound ligand 1 1