Chemical Components in the PDB

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EMH : Summary

Code

EMH

One-letter code

X

Molecule name

9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
OpenEye OEToolkits 1.7.0 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

Formula

C30 H34 N4 O2

Formal charge

0

Molecular weight

482.617 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C
SMILES CACTVS 3.370 CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6
SMILES OpenEye OEToolkits 1.7.0 CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C
Canonical SMILES CACTVS 3.370 CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.0 CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C

IUPAC InChI

InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

IUPAC InChI key

KDGFLJKFZUIJMX-UHFFFAOYSA-N
EMH

wwPDB Information

Atom count

70 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



EMH : Atoms of Molecule

Total Number of Atoms: 70
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 -5.46 1.127 0.085
2 C10 C C10 N Y N 0 1.283 -0.848 -0.281
3 C11 C C11 N Y N 0 0.791 -2.145 -0.163
4 C12 C C12 N Y N 0 0.411 0.22 -0.449
5 C13 C C13 N Y N 0 -0.566 -2.365 -0.208
6 C14 C C14 N Y N 0 -0.956 0.011 -0.499
7 C15 C C15 N Y N 0 -1.444 -1.289 -0.372
8 C16 C C16 N N N 0 -2.905 -1.554 -0.393
9 C17 C C17 N N N 0 -1.844 1.21 -0.693
10 C18 C C18 N N N 0 -9.07 1.055 0.851
11 C2 C C2 N Y N 0 -5.187 -0.266 0.048
12 C21 C C21 N N N 0 -1.362 2.339 0.221
13 C22 C C22 N N N 0 -1.743 1.672 -2.148
14 C23 C C23 N N N 0 1.74 -3.303 0.013
15 C24 C C24 N N N 0 2.086 -3.457 1.495
16 C26 C C26 N N N 0 5.088 0.932 -0.316
17 C27 C C27 N N N 0 4.523 0.381 0.996
18 C28 C C28 N N N 0 4.672 0.013 -1.468
19 C29 C C29 N N N 0 3.0 0.27 0.883
20 C3 C C3 N Y N 0 -6.742 1.592 0.35
21 C30 C C30 N N N 0 3.145 -0.087 -1.509
22 C32 C C32 N N N 0 6.99 1.952 0.784
23 C33 C C33 N N N 0 7.115 -0.345 0.034
24 C34 C C34 N N N 0 8.519 2.02 0.793
25 C35 C C35 N N N 0 8.644 -0.254 0.051
26 C4 C C4 N Y N 0 -6.19 -1.213 0.273
27 C5 C C5 N Y N 0 -7.732 0.628 0.573
28 C6 C C6 N Y N 0 -7.45 -0.741 0.532
29 C7 C C7 N Y N 0 -3.773 -0.376 -0.246
30 C8 C C8 N Y N 0 -3.281 0.904 -0.376
31 H12 H H12 N N N 0 0.803 1.222 -0.54
32 H13 H H13 N N N 0 -0.953 -3.369 -0.117
33 H21 H H21 N N N 0 -1.451 2.026 1.262
34 H21A H H21A N N N 0 -0.32 2.567 -0.0020
35 H21B H H21B N N N 0 -1.973 3.226 0.055
36 H22 H H22 N N N 0 -2.349 2.567 -2.288
37 H22A H H22A N N N 0 -0.703 1.896 -2.387
38 H22B H H22B N N N 0 -2.105 0.882 -2.806
39 H23 H H23 N N N 0 2.651 -3.115 -0.555
40 H23A H H23A N N N 0 1.269 -4.217 -0.347
41 H24 H H24 N N N 0 1.175 -3.645 2.064
42 H24A H H24A N N N 0 2.773 -4.294 1.623
43 H24B H H24B N N N 0 2.558 -2.543 1.856
44 H26 H H26 N N N 0 4.694 1.934 -0.49
45 H27 H H27 N N N 0 4.946 -0.605 1.188
46 H27A H H27A N N N 0 4.779 1.054 1.814
47 H28 H H28 N N N 0 5.035 0.423 -2.41
48 H28A H H28A N N N 0 5.098 -0.979 -1.314
49 H29 H H29 N N N 0 2.576 1.258 0.704
50 H29A H H29A N N N 0 2.596 -0.136 1.811
51 H3 H H3 N N N 0 -6.965 2.648 0.381
52 H30 H H30 N N N 0 2.721 0.902 -1.677
53 H30A H H30A N N N 0 2.847 -0.753 -2.319
54 H32 H H32 N N N 0 6.583 2.936 0.55
55 H32A H H32A N N N 0 6.633 1.633 1.763
56 H33 H H33 N N N 0 6.761 -0.701 1.002
57 H33A H H33A N N N 0 6.801 -1.038 -0.746
58 H34 H H34 N N N 0 8.873 2.39 -0.17
59 H34A H H34A N N N 0 8.849 2.692 1.585
60 H35 H H35 N N N 0 9.001 0.05 -0.933
61 H35A H H35A N N N 0 9.063 -1.227 0.307
62 H4 H H4 N N N 0 -5.979 -2.272 0.247
63 H6 H H6 N N N 0 -8.248 -1.447 0.71
64 H9 H H9 N N N 0 -4.193 2.753 -0.207
65 N19 N N19 N N N 0 -10.132 1.394 1.072
66 N25 N N25 N N N 0 2.654 -0.621 -0.232
67 N31 N N31 N N N 0 6.553 0.986 -0.235
68 N9 N N9 N Y N 0 -4.288 1.788 -0.174
69 O20 O O20 N N N 0 -3.357 -2.677 -0.523
70 O36 O O36 N N N 0 9.048 0.712 1.025



EMH : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C6 C C doub 1.37 N Y
2 C4 C2 C C sing 1.4 N Y
3 C5 C6 C C sing 1.4 N Y
4 C5 C18 C C sing 1.43 N N
5 C5 C3 C C doub 1.4 N Y
6 C7 C8 C C doub 1.38 N Y
7 C7 C2 C C sing 1.45 N Y
8 C7 C16 C C sing 1.47 N N
9 C8 C17 C C sing 1.5 N N
10 C8 N9 C N sing 1.36 N Y
11 C10 C12 C C doub 1.39 N Y
12 C10 C11 C C sing 1.39 N Y
13 C10 N25 C N sing 1.39 N N
14 C13 C15 C C sing 1.4 N Y
15 C13 C11 C C doub 1.38 N Y
16 C15 C14 C C doub 1.39 N Y
17 C15 C16 C C sing 1.48 N N
18 C17 C21 C C sing 1.53 N N
19 C17 C22 C C sing 1.53 N N
20 C17 C14 C C sing 1.5 N N
21 C24 C23 C C sing 1.53 N N
22 C26 C28 C C sing 1.53 N N
23 C26 C27 C C sing 1.53 N N
24 C26 N31 C N sing 1.47 N N
25 C28 C30 C C sing 1.53 N N
26 N19 C18 N C trip 1.14 N N
27 C3 C1 C C sing 1.39 N Y
28 C1 C2 C C doub 1.42 N Y
29 C1 N9 C N sing 1.37 N Y
30 C14 C12 C C sing 1.38 N Y
31 C16 O20 C O doub 1.22 N N
32 C11 C23 C C sing 1.51 N N
33 N25 C29 N C sing 1.47 N N
34 N25 C30 N C sing 1.47 N N
35 C29 C27 C C sing 1.53 N N
36 N31 C32 N C sing 1.47 N N
37 N31 C33 N C sing 1.47 N N
38 C32 C34 C C sing 1.53 N N
39 C34 O36 C O sing 1.43 N N
40 O36 C35 O C sing 1.43 N N
41 C35 C33 C C sing 1.53 N N
42 C4 H4 C H sing 1.08 N N
43 C6 H6 C H sing 1.08 N N
44 C13 H13 C H sing 1.08 N N
45 C21 H21 C H sing 1.09 N N
46 C21 H21A C H sing 1.09 N N
47 C21 H21B C H sing 1.09 N N
48 C22 H22 C H sing 1.09 N N
49 C22 H22A C H sing 1.09 N N
50 C22 H22B C H sing 1.09 N N
51 C24 H24 C H sing 1.09 N N
52 C24 H24A C H sing 1.09 N N
53 C24 H24B C H sing 1.09 N N
54 C26 H26 C H sing 1.09 N N
55 C28 H28 C H sing 1.09 N N
56 C28 H28A C H sing 1.09 N N
57 C3 H3 C H sing 1.08 N N
58 C12 H12 C H sing 1.08 N N
59 C23 H23 C H sing 1.09 N N
60 C23 H23A C H sing 1.09 N N
61 C29 H29 C H sing 1.09 N N
62 C29 H29A C H sing 1.09 N N
63 C27 H27 C H sing 1.09 N N
64 C27 H27A C H sing 1.09 N N
65 C30 H30 C H sing 1.09 N N
66 C30 H30A C H sing 1.09 N N
67 C32 H32 C H sing 1.09 N N
68 C32 H32A C H sing 1.09 N N
69 C34 H34 C H sing 1.09 N N
70 C34 H34A C H sing 1.09 N N
71 C35 H35 C H sing 1.09 N N
72 C35 H35A C H sing 1.09 N N
73 C33 H33 C H sing 1.09 N N
74 C33 H33A C H sing 1.09 N N
75 N9 H9 N H sing 0.97 N N



EMH : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
EMH 3aox Open in New Window Bound ligand 1 1
EMH 5xv7 Open in New Window Bound ligand 1 1