13R7O_M61_A_1
2  RCSB PDB12061710313D
3Coordinates from PDB:3R7O:A:1 Model:1 without hydrogens
4 40 45  0  0  0  0            999 V2000
5   -4.4430   -8.3610  -16.5550   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -6.7760   -8.9240  -16.6650   N 0  0  0  0  0  0  0  0  0  0  0  0
7   -5.1400   -6.4670  -13.1050   O 0  0  0  0  0  0  0  0  0  0  0  0
8   -6.2770   -2.0310  -10.9750   S 0  0  0  0  0  0  0  0  0  0  0  0
9   -5.5090   -9.0640  -17.0730   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -7.0070   -8.0380  -15.6860   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -5.9850   -7.3520  -15.0460   C 0  0  0  0  0  0  0  0  0  0  0  0
12   -4.6860   -7.5210  -15.4870   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -8.4250   -7.9680  -15.3950   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -9.0930   -7.1100  -14.6220   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -8.6030   -5.9960  -13.8360   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -7.2920   -5.7020  -13.4960   C 0  0  0  0  0  0  0  0  0  0  0  0
17   -6.1140   -6.5080  -13.8510   C 0  0  0  0  0  0  0  0  0  0  0  0
18   -9.6010   -5.1370  -13.4290   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -9.3140   -4.0300  -12.6710   C 0  0  0  0  0  0  0  0  0  0  0  0
20   -8.0170   -3.7730  -12.2890   C 0  0  0  0  0  0  0  0  0  0  0  0
21   -7.0050   -4.6030  -12.7100   C 0  0  0  0  0  0  0  0  0  0  0  0
22   -3.1130   -8.5120  -17.0850   C 0  0  0  0  0  0  0  0  0  0  0  0
23   -6.5970   -0.5990  -13.2700   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -5.6540   -1.3440  -12.4150   N 0  0  0  0  0  0  0  0  0  0  0  0
25   -4.6650   -2.1180  -13.1930   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -6.6320   -0.9440  -10.0820   O 0  0  0  0  0  0  0  0  0  0  0  0
27   -5.3800   -3.0730  -10.5170   O 0  0  0  0  0  0  0  0  0  0  0  0
28   -7.8160   -2.6250  -11.4540   N 0  0  0  0  0  0  0  0  0  0  0  0
29   -3.3450   -1.3780  -13.1320   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -2.9840   -0.8320  -14.5000   C 0  0  0  0  0  0  0  0  0  0  0  0
31   -1.7540   -0.1220  -14.4000   O 0  0  0  0  0  0  0  0  0  0  0  0
32   -0.7300   -1.0250  -13.9920   C 0  0  0  0  0  0  0  0  0  0  0  0
33   -1.0880   -1.5880  -12.6290   C 0  0  0  0  0  0  0  0  0  0  0  0
34   -2.3250   -2.2860  -12.7230   O 0  0  0  0  0  0  0  0  0  0  0  0
35   -2.7970   -9.2170  -18.2240   C 0  0  0  0  0  0  0  0  0  0  0  0
36   -1.4530   -9.0340  -18.3850   N 0  0  0  0  0  0  0  0  0  0  0  0
37   -0.8810   -8.2550  -17.4490   N 0  0  0  0  0  0  0  0  0  0  0  0
38   -1.8950   -7.9380  -16.6440   C 0  0  0  0  0  0  0  0  0  0  0  0
39   -0.6500   -9.5710  -19.4710   C 0  0  0  0  0  0  0  0  0  0  0  0
40    0.3900  -10.5390  -18.9270   C 0  0  0  0  0  0  0  0  0  0  0  0
41    1.4170  -10.9410  -19.9690   C 0  0  0  0  0  0  0  0  0  0  0  0
42    2.0040   -9.7070  -20.5480   N 0  0  0  0  0  0  0  0  0  0  0  0
43    0.9780   -8.8970  -21.2600   C 0  0  0  0  0  0  0  0  0  0  0  0
44   -0.0140   -8.4150  -20.2220   C 0  0  0  0  0  0  0  0  0  0  0  0
45  1  5  2  0  0  0  0
46  1  8  1  0  0  0  0
47  1 18  1  0  0  0  0
48  2  5  1  0  0  0  0
49  2  6  2  0  0  0  0
50  3 13  2  0  0  0  0
51  4 20  1  0  0  0  0
52  4 22  2  0  0  0  0
53  4 23  2  0  0  0  0
54  4 24  1  0  0  0  0
55  6  7  1  0  0  0  0
56  6  9  1  0  0  0  0
57  7  8  2  0  0  0  0
58  7 13  1  0  0  0  0
59  9 10  2  0  0  0  0
60 10 11  1  0  0  0  0
61 11 12  2  0  0  0  0
62 11 14  1  0  0  0  0
63 12 13  1  0  0  0  0
64 12 17  1  0  0  0  0
65 14 15  2  0  0  0  0
66 15 16  1  0  0  0  0
67 16 17  2  0  0  0  0
68 16 24  1  0  0  0  0
69 18 31  2  0  0  0  0
70 18 34  1  0  0  0  0
71 19 20  1  0  0  0  0
72 20 21  1  0  0  0  0
73 21 25  1  0  0  0  0
74 25 26  1  0  0  0  0
75 25 30  1  0  0  0  0
76 26 27  1  0  0  0  0
77 27 28  1  0  0  0  0
78 28 29  1  0  0  0  0
79 29 30  1  0  0  0  0
80 31 32  1  0  0  0  0
81 32 33  1  0  0  0  0
82 32 35  1  0  0  0  0
83 33 34  2  0  0  0  0
84 35 36  1  0  0  0  0
85 35 40  1  0  0  0  0
86 36 37  1  0  0  0  0
87 37 38  1  0  0  0  0
88 38 39  1  0  0  0  0
89 39 40  1  0  0  0  0
90A    1
91C
92A    2
93N
94A    3
95O
96A    4
97S
98A    5
99C1
100A    6
101C2
102A    7
103C3
104A    8
105C4
106A    9
107C5
108A   10
109C6
110A   11
111C7
112A   12
113C8
114A   13
115C9
116A   14
117C10
118A   15
119C11
120A   16
121C12
122A   17
123C13
124A   18
125C14
126A   19
127C15
128A   20
129N16
130A   21
131C17
132A   22
133O18
134A   23
135O19
136A   24
137N20
138A   25
139C21
140A   26
141C22
142A   27
143O23
144A   28
145C24
146A   29
147C25
148A   30
149O26
150A   31
151C27
152A   32
153N28
154A   33
155N29
156A   34
157C30
158A   35
159C31
160A   36
161C32
162A   37
163C33
164A   38
165N34
166A   39
167C35
168A   40
169C36
170M  END
171>  <InstanceId>
1723R7O_M61_A_1
173
174>  <ChemCompId>
175M61
176
177>  <PdbId>
1783R7O
179
180>  <ChainId>
181A
182
183>  <ResidueNumber>
1841
185
186>  <InsertionCode>
187
188
189>  <Model>
1901
191
192>  <AltIds>
193
194
195>  <MissingHeavyAtoms>
1960
197
198>  <ObservedFormula>
199C28 N6 O5 S
200
201>  <Name>
202N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
203
204>  <SystematicName>
2059-[[[(2R)-1,4-dioxan-2-yl]methyl-methyl-sulfamoyl]amino]-11-oxidanylidene-2-(1-piperidin-4-ylpyrazol-4-yl)benzo[4,5]cyclohepta[1,2-b]pyridine
206
207>  <Synonyms>
208
209
210>  <Type>
211NON-POLYMER
212
213>  <Formula>
214C28 H32 N6 O5 S
215
216>  <MolecularWeight>
217564.656
218
219>  <ModifiedDate>
2202013-01-03
221
222>  <Parent>
223
224
225>  <OneLetterCode>
226
227
228>  <SubcomponentList>
229
230
231>  <AmbiguousFlag>
232N
233
234>  <InChI>
235InChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1
236
237>  <InChIKey>
238IVWIPVHBADPMSP-XMMPIXPASA-N
239
240>  <SMILES>
241CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6
242
243$$$$
244