Chemical Components in the PDB

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2N7 : Summary

Code

2N7

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 12.01 (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

Formula

C36 H45 N5 O5 S

Formal charge

0

Molecular weight

659.838 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 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 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 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 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

IUPAC InChI

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

ZTTKEBYSXUCBSE-QDFUAKMASA-N
2N7

wwPDB Information

Atom count

92 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-09

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.4 N Y
2 C1 C4 C C sing 1.4 N Y
3 C1 C40 C C sing 1.48 N N
4 C2 C3 C C sing 1.37 N Y
5 C3 C6 C C doub 1.4 N Y
6 C4 C5 C C doub 1.39 N Y
7 C5 C6 C C sing 1.41 N Y
8 C5 N9 C N sing 1.39 N Y
9 C6 C7 C C sing 1.4 N Y
10 C7 C8 C C doub 1.37 N Y
11 C7 C11 C C sing 1.51 N N
12 C8 N9 C N sing 1.37 N Y
13 C8 C18 C C sing 1.48 N N
14 N9 C10 N C sing 1.46 N N
15 C10 C25 C C sing 1.52 N N
16 C11 C12 C C sing 1.53 N N
17 C11 C16 C C sing 1.53 N N
18 C12 C13 C C sing 1.53 N N
19 C13 C14 C C sing 1.53 N N
20 C14 C15 C C sing 1.53 N N
21 C15 C16 C C sing 1.53 N N
22 C17 C18 C C doub 1.4 N Y
23 C17 C22 C C sing 1.39 N Y
24 C17 C26 C C sing 1.45 N N
25 C18 C19 C C sing 1.4 N Y
26 C19 C20 C C doub 1.37 N Y
27 C20 C21 C C sing 1.39 N Y
28 C21 C22 C C doub 1.38 N Y
29 C21 O23 C O sing 1.36 N N
30 O23 C24 O C sing 1.43 N N
31 C25 C26 C C sing 1.51 N N
32 C25 C27 C C sing 1.57 N N
33 C25 C28 C C sing 1.51 N N
34 C26 C27 C C sing 1.44 N N
35 C28 N30 C N sing 1.35 N N
36 C28 O31 C O doub 1.21 N N
37 N30 C32 N C sing 1.48 N N
38 N30 C36 N C sing 1.48 N N
39 C32 C33 C C sing 1.54 N N
40 C32 C37 C C sing 1.55 N N
41 C33 N34 C N sing 1.47 N N
42 N34 C35 N C sing 1.47 N N
43 N34 C39 N C sing 1.47 N N
44 C35 C36 C C sing 1.53 N N
45 C36 C38 C C sing 1.55 N N
46 C37 C38 C C sing 1.55 N N
47 C40 O41 C O doub 1.22 N N
48 C40 N42 C N sing 1.35 N N
49 N42 S43 N S sing 1.66 N N
50 S43 N44 S N sing 1.66 N N
51 S43 O45 S O doub 1.42 N N
52 S43 O46 S O doub 1.42 N N
53 N44 C47 N C sing 1.47 N N
54 N44 C48 N C sing 1.46 N N
55 C2 H49 C H sing 1.08 N N
56 C3 H50 C H sing 1.08 N N
57 C4 H51 C H sing 1.08 N N
58 C10 H52 C H sing 1.09 N N
59 C10 H53 C H sing 1.09 N N
60 C11 H54 C H sing 1.09 N N
61 C12 H55 C H sing 1.09 N N
62 C12 H56 C H sing 1.09 N N
63 C13 H57 C H sing 1.09 N N
64 C13 H58 C H sing 1.09 N N
65 C14 H59 C H sing 1.09 N N
66 C14 H60 C H sing 1.09 N N
67 C15 H61 C H sing 1.09 N N
68 C15 H62 C H sing 1.09 N N
69 C16 H63 C H sing 1.09 N N
70 C16 H64 C H sing 1.09 N N
71 C19 H65 C H sing 1.08 N N
72 C20 H66 C H sing 1.08 N N
73 C22 H67 C H sing 1.08 N N
74 C24 H68 C H sing 1.09 N N
75 C24 H69 C H sing 1.09 N N
76 C24 H70 C H sing 1.09 N N
77 C26 H29 C H sing 1.09 N N
78 C27 H71 C H sing 1.09 N N
79 C27 H72 C H sing 1.09 N N
80 C32 H73 C H sing 1.09 N N
81 C33 H74 C H sing 1.09 N N
82 C33 H75 C H sing 1.09 N N
83 C35 H76 C H sing 1.09 N N
84 C35 H77 C H sing 1.09 N N
85 C36 H78 C H sing 1.09 N N
86 C37 H79 C H sing 1.09 N N
87 C37 H80 C H sing 1.09 N N
88 C38 H81 C H sing 1.09 N N
89 C38 H82 C H sing 1.09 N N
90 C39 H83 C H sing 1.09 N N
91 C39 H84 C H sing 1.09 N N
92 C39 H85 C H sing 1.09 N N
93 N42 H86 N H sing 0.97 N N
94 C47 H87 C H sing 1.09 N N
95 C47 H88 C H sing 1.09 N N
96 C47 H89 C H sing 1.09 N N
97 C48 H90 C H sing 1.09 N N
98 C48 H91 C H sing 1.09 N N
99 C48 H92 C H sing 1.09 N N



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 Bound ligand 1 1