![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
2N7 : Summary
Code ![](/pdbe/static/images/help.png)
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2N7
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C36 H45 N5 O5 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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659.838 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(N(C)C)NC(=O)c1ccc7c(c1)n6c(c2ccc(OC)cc2C5CC5(C(=O)N3C4CCC3CN(C)C4)C6)c7C8CCCCC8 |
SMILES
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CACTVS |
3.385 |
COc1ccc2c(c1)[CH]3C[C]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[CH]8CC[CH]7CN(C)C8 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1CC2CCC(C1)N2C(=O)C34CC3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[C@@H]8CC[C@H]7CN(C)C8 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]34C[C@H]3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZTTKEBYSXUCBSE-QDFUAKMASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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92 (47 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2013-12-09
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Last modified at ![](/pdbe/static/images/help.png)
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2014-03-14
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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2N7 : Atoms of Molecule
Total Number of Atoms: 92
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 |
-2.651 |
-1.304 |
0.14 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-2.406 |
-2.681 |
0.128 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-1.136 |
-3.192 |
0.11 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.611 |
-0.364 |
0.118 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.322 |
-0.874 |
0.092 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.083 |
-2.263 |
0.1 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
1.309 |
-2.419 |
0.104 |
8 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
1.887 |
-1.178 |
-0.008 |
9 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
0.908 |
-0.226 |
0.052 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.916 |
1.23 |
0.094 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.984 |
-3.755 |
0.28 |
12 |
C12 |
C |
C12 |
N |
N |
N |
0 |
1.552 |
-4.697 |
-0.846 |
13 |
C13 |
C |
C13 |
N |
N |
N |
0 |
2.237 |
-6.053 |
-0.668 |
14 |
C14 |
C |
C14 |
N |
N |
N |
0 |
1.836 |
-6.654 |
0.681 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
2.267 |
-5.712 |
1.807 |
16 |
C16 |
C |
C16 |
N |
N |
N |
0 |
1.582 |
-4.356 |
1.629 |
17 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
4.078 |
0.068 |
0.278 |
18 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
3.343 |
-1.019 |
-0.2 |
19 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
4.006 |
-1.978 |
-0.983 |
20 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
5.368 |
-1.945 |
-1.166 |
21 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
6.107 |
-0.911 |
-0.608 |
22 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
5.459 |
0.085 |
0.095 |
23 |
O23 |
O |
O23 |
N |
N |
N |
0 |
7.457 |
-0.878 |
-0.747 |
24 |
C24 |
C |
C24 |
N |
N |
N |
0 |
8.059 |
-1.943 |
-1.484 |
25 |
C25 |
C |
C25 |
R |
N |
N |
0 |
2.242 |
1.906 |
0.383 |
26 |
C26 |
C |
C26 |
S |
N |
N |
0 |
3.471 |
1.216 |
0.924 |
27 |
C27 |
C |
C27 |
N |
N |
N |
0 |
2.578 |
1.767 |
1.908 |
28 |
C28 |
C |
C28 |
N |
N |
N |
0 |
2.433 |
3.26 |
-0.25 |
29 |
N30 |
N |
N30 |
N |
N |
N |
0 |
1.657 |
4.296 |
0.127 |
30 |
O31 |
O |
O31 |
N |
N |
N |
0 |
3.286 |
3.419 |
-1.097 |
31 |
C32 |
C |
C32 |
R |
N |
N |
0 |
1.613 |
5.669 |
-0.435 |
32 |
C33 |
C |
C33 |
N |
N |
N |
0 |
0.283 |
5.8 |
-1.196 |
33 |
N34 |
N |
N34 |
N |
N |
N |
0 |
-0.828 |
5.665 |
-0.244 |
34 |
C35 |
C |
C35 |
N |
N |
N |
0 |
-0.738 |
4.411 |
0.517 |
35 |
C36 |
C |
C36 |
S |
N |
N |
0 |
0.632 |
4.338 |
1.2 |
36 |
C37 |
C |
C37 |
N |
N |
N |
0 |
1.532 |
6.582 |
0.812 |
37 |
C38 |
C |
C38 |
N |
N |
N |
0 |
0.879 |
5.696 |
1.901 |
38 |
C39 |
C |
C39 |
N |
N |
N |
0 |
-2.123 |
5.774 |
-0.927 |
39 |
C40 |
C |
C40 |
N |
N |
N |
0 |
-4.046 |
-0.826 |
0.184 |
40 |
O41 |
O |
O41 |
N |
N |
N |
0 |
-4.28 |
0.367 |
0.194 |
41 |
N42 |
N |
N42 |
N |
N |
N |
0 |
-5.062 |
-1.713 |
0.211 |
42 |
S43 |
S |
S43 |
N |
N |
N |
0 |
-6.628 |
-1.176 |
0.259 |
43 |
N44 |
N |
N44 |
N |
N |
N |
0 |
-6.918 |
-0.38 |
-1.163 |
44 |
O45 |
O |
O45 |
N |
N |
N |
0 |
-7.449 |
-2.336 |
0.245 |
45 |
O46 |
O |
O46 |
N |
N |
N |
0 |
-6.684 |
-0.196 |
1.286 |
46 |
C47 |
C |
C47 |
N |
N |
N |
0 |
-7.434 |
-1.115 |
-2.321 |
47 |
C48 |
C |
C48 |
N |
N |
N |
0 |
-6.658 |
1.058 |
-1.265 |
48 |
H49 |
H |
H49 |
N |
N |
N |
0 |
-3.242 |
-3.363 |
0.129 |
49 |
H50 |
H |
H50 |
N |
N |
N |
0 |
-0.956 |
-4.256 |
0.097 |
50 |
H51 |
H |
H51 |
N |
N |
N |
0 |
-1.804 |
0.697 |
0.121 |
51 |
H55 |
H |
H55 |
N |
N |
N |
0 |
0.471 |
-4.829 |
-0.815 |
52 |
H52 |
H |
H52 |
N |
N |
N |
0 |
0.545 |
1.602 |
-0.863 |
53 |
H53 |
H |
H53 |
N |
N |
N |
0 |
0.206 |
1.545 |
0.864 |
54 |
H54 |
H |
H54 |
N |
N |
N |
0 |
3.065 |
-3.623 |
0.249 |
55 |
H56 |
H |
H56 |
N |
N |
N |
0 |
1.838 |
-4.269 |
-1.807 |
56 |
H57 |
H |
H57 |
N |
N |
N |
0 |
1.93 |
-6.724 |
-1.47 |
57 |
H58 |
H |
H58 |
N |
N |
N |
0 |
3.319 |
-5.921 |
-0.699 |
58 |
H59 |
H |
H59 |
N |
N |
N |
0 |
0.754 |
-6.786 |
0.712 |
59 |
H60 |
H |
H60 |
N |
N |
N |
0 |
2.324 |
-7.62 |
0.808 |
60 |
H61 |
H |
H61 |
N |
N |
N |
0 |
1.981 |
-6.14 |
2.768 |
61 |
H62 |
H |
H62 |
N |
N |
N |
0 |
3.349 |
-5.58 |
1.776 |
62 |
H66 |
H |
H66 |
N |
N |
N |
0 |
5.857 |
-2.718 |
-1.742 |
63 |
H63 |
H |
H63 |
N |
N |
N |
0 |
1.889 |
-3.685 |
2.431 |
64 |
H64 |
H |
H64 |
N |
N |
N |
0 |
0.501 |
-4.489 |
1.66 |
65 |
H65 |
H |
H65 |
N |
N |
N |
0 |
3.447 |
-2.738 |
-1.509 |
66 |
H67 |
H |
H67 |
N |
N |
N |
0 |
6.037 |
0.893 |
0.519 |
67 |
H68 |
H |
H68 |
N |
N |
N |
0 |
9.139 |
-1.796 |
-1.52 |
68 |
H69 |
H |
H69 |
N |
N |
N |
0 |
7.839 |
-2.893 |
-0.997 |
69 |
H70 |
H |
H70 |
N |
N |
N |
0 |
7.66 |
-1.954 |
-2.499 |
70 |
H29 |
H |
H29 |
N |
N |
N |
0 |
4.293 |
1.927 |
0.972 |
71 |
H71 |
H |
H71 |
N |
N |
N |
0 |
2.907 |
2.664 |
2.436 |
72 |
H72 |
H |
H72 |
N |
N |
N |
0 |
1.988 |
1.066 |
2.498 |
73 |
H73 |
H |
H73 |
N |
N |
N |
0 |
2.474 |
5.887 |
-1.066 |
74 |
H74 |
H |
H74 |
N |
N |
N |
0 |
0.234 |
6.777 |
-1.678 |
75 |
H75 |
H |
H75 |
N |
N |
N |
0 |
0.216 |
5.016 |
-1.95 |
76 |
H76 |
H |
H76 |
N |
N |
N |
0 |
-1.525 |
4.385 |
1.272 |
77 |
H77 |
H |
H77 |
N |
N |
N |
0 |
-0.852 |
3.564 |
-0.16 |
78 |
H78 |
H |
H78 |
N |
N |
N |
0 |
0.707 |
3.49 |
1.88 |
79 |
H79 |
H |
H79 |
N |
N |
N |
0 |
2.53 |
6.893 |
1.12 |
80 |
H80 |
H |
H80 |
N |
N |
N |
0 |
0.908 |
7.452 |
0.606 |
81 |
H84 |
H |
H84 |
N |
N |
N |
0 |
-2.928 |
5.67 |
-0.199 |
82 |
H81 |
H |
H81 |
N |
N |
N |
0 |
-0.065 |
6.131 |
2.228 |
83 |
H82 |
H |
H82 |
N |
N |
N |
0 |
1.554 |
5.569 |
2.747 |
84 |
H83 |
H |
H83 |
N |
N |
N |
0 |
-2.207 |
4.987 |
-1.676 |
85 |
H85 |
H |
H85 |
N |
N |
N |
0 |
-2.197 |
6.747 |
-1.413 |
86 |
H86 |
H |
H86 |
N |
N |
N |
0 |
-4.875 |
-2.664 |
0.202 |
87 |
H87 |
H |
H87 |
N |
N |
N |
0 |
-8.524 |
-1.101 |
-2.303 |
88 |
H88 |
H |
H88 |
N |
N |
N |
0 |
-7.08 |
-0.643 |
-3.238 |
89 |
H89 |
H |
H89 |
N |
N |
N |
0 |
-7.083 |
-2.146 |
-2.284 |
90 |
H90 |
H |
H90 |
N |
N |
N |
0 |
-6.28 |
1.426 |
-0.311 |
91 |
H91 |
H |
H91 |
N |
N |
N |
0 |
-5.917 |
1.239 |
-2.043 |
92 |
H92 |
H |
H92 |
N |
N |
N |
0 |
-7.582 |
1.577 |
-1.515 |
2N7 : Chemical Bonds
Total Number of Bonds: 99
2N7 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2N7 |
4nld ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724460907406) |
Bound ligand
|
1 |
1 |
|