Chemical Components in the PDB

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05S : Summary

Code

05S

One-letter code

X

Molecule name

(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

Formula

C24 H32 N4 O2

Formal charge

0

Molecular weight

408.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
SMILES CACTVS 3.370 C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N
Canonical SMILES CACTVS 3.370 C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](CNCCC2)C)C(=O)N

IUPAC InChI

InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1

IUPAC InChI key

DGOVAFNEOBXFEF-AWEZNQCLSA-N
05S

wwPDB Information

Atom count

62 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



05S : Atoms of Molecule

Total Number of Atoms: 62
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 -2.95 3.307 0.285
2 C2 C C2 N Y N 0 -2.38 1.917 0.159
3 C3 C C3 N Y N 0 -1.079 1.554 0.29
4 N1 N N1 N Y N 0 -0.955 0.209 0.069
5 C4 C C4 N Y N 0 -2.183 -0.339 -0.058
6 C5 C C5 N Y N 0 -3.114 0.694 -0.091
7 C6 C C6 N N N 0 -4.538 0.468 -0.346
8 O1 O O1 N N N 0 -5.343 1.375 -0.341
9 C7 C C7 N N N 0 -4.962 -0.96 -0.62
10 C8 C C8 N N N 0 -4.103 -1.916 0.203
11 C9 C C9 N N N 0 -2.618 -1.778 -0.137
12 C10 C C10 N N N 0 -4.545 -3.354 -0.097
13 C11 C C11 N N N 0 -4.317 -1.643 1.694
14 C12 C C12 N Y N 0 0.233 -0.529 -0.047
15 C13 C C13 N Y N 0 0.177 -1.902 -0.294
16 C14 C C14 N Y N 0 1.307 -2.667 -0.332
17 C15 C C15 N Y N 0 2.565 -2.08 -0.16
18 C16 C C16 N Y N 0 2.649 -0.691 0.01
19 C17 C C17 N Y N 0 1.483 0.066 0.029
20 N2 N N2 N N N 0 3.889 -0.069 0.157
21 C18 C C18 S N N 0 3.951 1.326 0.618
22 C19 C C19 N N N 0 3.674 2.276 -0.545
23 N3 N N3 N N N 0 2.629 3.254 -0.111
24 C20 C C20 N N N 0 1.574 3.236 -1.167
25 C21 C C21 N N N 0 0.22 3.507 -0.52
26 C22 C C22 N N N 0 -0.027 2.569 0.659
27 C23 C C23 N N N 0 5.347 1.607 1.181
28 C24 C C24 N N N 0 3.768 -2.928 -0.172
29 O2 O O2 N N N 0 4.866 -2.428 -0.023
30 N4 N N4 N N N 0 3.653 -4.26 -0.348
31 H1 H H1 N N N 0 -2.944 3.792 -0.691
32 H2 H H2 N N N 0 -3.973 3.249 0.656
33 H3 H H3 N N N 0 -2.344 3.886 0.982
34 H4 H H4 N N N 0 -6.01 -1.086 -0.35
35 H5 H H5 N N N 0 -4.832 -1.178 -1.68
36 H6 H H6 N N N 0 -2.439 -2.163 -1.142
37 H7 H H7 N N N 0 -2.046 -2.368 0.59
38 H8 H H8 N N N 0 -4.415 -3.56 -1.16
39 H9 H H9 N N N 0 -3.939 -4.05 0.484
40 H10 H H10 N N N 0 -5.595 -3.475 0.17
41 H11 H H11 N N N 0 -5.367 -1.793 1.943
42 H12 H H12 N N N 0 -3.703 -2.326 2.28
43 H13 H H13 N N N 0 -4.033 -0.615 1.919
44 H14 H H14 N N N 0 -0.754 -2.395 -0.509
45 H15 H H15 N N N 0 1.228 -3.733 -0.494
46 H16 H H16 N N N 0 1.583 1.137 0.03
47 H17 H H17 N N N 0 4.718 -0.534 -0.049
48 H18 H H18 N N N 0 3.211 1.482 1.403
49 H19 H H19 N N N 0 4.573 2.828 -0.8
50 H20 H H20 N N N 0 3.303 1.725 -1.401
51 H21 H H21 N N N 0 3.113 4.185 -0.3
52 H23 H H23 N N N 0 1.806 4.018 -1.886
53 H24 H H24 N N N 0 1.574 2.265 -1.649
54 H25 H H25 N N N 0 0.185 4.542 -0.171
55 H26 H H26 N N N 0 -0.564 3.364 -1.268
56 H27 H H27 N N N 0 -0.427 3.177 1.492
57 H28 H H28 N N N 0 0.876 2.118 1.024
58 H29 H H29 N N N 0 6.092 1.445 0.402
59 H30 H H30 N N N 0 5.399 2.64 1.524
60 H31 H H31 N N N 0 5.544 0.936 2.017
61 H32 H H32 N N N 0 2.777 -4.659 -0.466
62 H33 H H33 N N N 0 4.445 -4.818 -0.356



05S : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C22 C3 C C sing 1.51 N N
3 C22 C21 C C sing 1.53 N N
4 C2 C3 C C doub 1.36 N Y
5 C2 C5 C C sing 1.45 N Y
6 C3 N1 C N sing 1.37 N Y
7 C13 C14 C C doub 1.37 N Y
8 C13 C12 C C sing 1.4 N Y
9 C14 C15 C C sing 1.4 N Y
10 C5 C6 C C sing 1.46 N N
11 C5 C4 C C doub 1.39 N Y
12 N4 C24 N C sing 1.35 N N
13 N1 C4 N C sing 1.35 N Y
14 N1 C12 N C sing 1.4 N Y
15 C21 C20 C C sing 1.52 N N
16 O1 C6 O C doub 1.21 N N
17 C6 C7 C C sing 1.51 N N
18 C4 C9 C C sing 1.51 N N
19 C12 C17 C C doub 1.39 N Y
20 C20 N3 C N sing 1.49 N N
21 C7 C8 C C sing 1.53 N N
22 C15 C24 C C sing 1.47 N N
23 C15 C16 C C doub 1.4 N Y
24 C9 C8 C C sing 1.53 N N
25 C24 O2 C O doub 1.22 N N
26 N3 C19 N C sing 1.5 N N
27 C17 C16 C C sing 1.39 N Y
28 C16 N2 C N sing 1.4 N N
29 C8 C10 C C sing 1.53 N N
30 C8 C11 C C sing 1.53 N N
31 C19 C18 C C sing 1.53 N N
32 N2 C18 N C sing 1.47 N N
33 C18 C23 C C sing 1.53 N N
34 C1 H1 C H sing 1.09 N N
35 C1 H2 C H sing 1.09 N N
36 C1 H3 C H sing 1.09 N N
37 C7 H4 C H sing 1.09 N N
38 C7 H5 C H sing 1.09 N N
39 C9 H6 C H sing 1.09 N N
40 C9 H7 C H sing 1.1 N N
41 C10 H8 C H sing 1.09 N N
42 C10 H9 C H sing 1.09 N N
43 C10 H10 C H sing 1.09 N N
44 C11 H11 C H sing 1.09 N N
45 C11 H12 C H sing 1.09 N N
46 C11 H13 C H sing 1.09 N N
47 C13 H14 C H sing 1.08 N N
48 C14 H15 C H sing 1.08 N N
49 C17 H16 C H sing 1.08 N N
50 N2 H17 N H sing 0.97 N N
51 C18 H18 C H sing 1.09 N N
52 C19 H19 C H sing 1.09 N N
53 C19 H20 C H sing 1.08 N N
54 N3 H21 N H sing 1.07 N N
55 C20 H23 C H sing 1.09 N N
56 C20 H24 C H sing 1.08 N N
57 C21 H25 C H sing 1.09 N N
58 C21 H26 C H sing 1.09 N N
59 C22 H27 C H sing 1.11 N N
60 C22 H28 C H sing 1.07 N N
61 C23 H29 C H sing 1.09 N N
62 C23 H30 C H sing 1.09 N N
63 C23 H31 C H sing 1.09 N N
64 N4 H32 N H sing 0.97 N N
65 N4 H33 N H sing 0.97 N N



05S : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
05S 3qtf Open in New Window Bound ligand 1 1