15QCC_BGY_A_901
2  RCSB PDB12191704033D
3Coordinates from PDB:5QCC:A:901 Model:1 without hydrogens
4 42 46  0  0  0  0            999 V2000
5   -2.7070   -2.4080  -14.4870   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -2.4080   -3.8560  -14.7730   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -2.5830   -4.7970  -13.5870   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -4.8130   -3.6380  -11.0850   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -5.7700   -4.2520  -11.9300   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -5.0620   -4.7650  -12.9680   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -5.6550   -5.5130  -14.1220   C 0  0  0  0  0  0  0  0  0  0  0  0
12   -7.1780   -5.3510  -14.0760   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -7.2420   -4.3920  -11.8250   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -2.6320   -0.1190  -15.2540   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -1.2230   -1.7430  -16.2650   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -5.0180   -2.9150   -9.8080   C 0  0  0  0  0  0  0  0  0  0  0  0
17   -1.0960   -0.8610  -17.4790   C 0  0  0  0  0  0  0  0  0  0  0  0
18   -4.0300   -2.8700   -8.8310   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -4.2470   -2.1840   -7.6470   C 0  0  0  0  0  0  0  0  0  0  0  0
20   -5.4500   -1.5410   -7.4340   C 0  0  0  0  0  0  0  0  0  0  0  0
21   -6.4380   -1.5780   -8.3900   C 0  0  0  0  0  0  0  0  0  0  0  0
22   -6.2220   -2.2620   -9.5770   C 0  0  0  0  0  0  0  0  0  0  0  0
23   -8.4450   -6.4890  -12.2380   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -8.8440   -7.5670  -13.2080   C 0  0  0  0  0  0  0  0  0  0  0  0
25   -2.4670    0.7650  -16.4770   C 0  0  0  0  0  0  0  0  0  0  0  0
26  -10.2930   -7.4850  -13.6880   C 0  0  0  0  0  0  0  0  0  0  0  0
27  -10.6060   -6.1270  -14.2850   C 0  0  0  0  0  0  0  0  0  0  0  0
28  -12.0530   -6.0430  -14.7590   C 0  0  0  0  0  0  0  0  0  0  0  0
29  -12.0590   -8.4730  -15.1690   C 0  0  0  0  0  0  0  0  0  0  0  0
30  -10.6100   -8.5510  -14.6980   C 0  0  0  0  0  0  0  0  0  0  0  0
31  -12.7700   -6.9000  -16.9690   C 0  0  0  0  0  0  0  0  0  0  0  0
32  -13.6580   -5.0280  -18.3360   C 0  0  0  0  0  0  0  0  0  0  0  0
33  -13.7140   -3.5420  -18.0480   C 0  0  0  0  0  0  0  0  0  0  0  0
34  -12.9240   -5.3010  -19.6410   C 0  0  0  0  0  0  0  0  0  0  0  0
35  -15.0560   -5.6360  -18.3400   C 0  0  0  0  0  0  0  0  0  0  0  0
36   -8.2830   -0.6130   -8.1280   I 0  0  0  0  0  0  0  0  0  0  0  0
37   -3.7570   -4.4700  -12.7600   N 0  0  0  0  0  0  0  0  0  0  0  0
38   -2.5200   -1.5310  -15.6330   N 0  0  0  0  0  0  0  0  0  0  0  0
39   -3.5720   -3.7610  -11.5830   N 0  0  0  0  0  0  0  0  0  0  0  0
40   -7.6740   -5.4730  -12.6960   N 0  0  0  0  0  0  0  0  0  0  0  0
41  -12.3790   -7.1350  -15.6930   N 0  0  0  0  0  0  0  0  0  0  0  0
42   -1.2140    0.5240  -17.1410   O 0  0  0  0  0  0  0  0  0  0  0  0
43   -8.8240   -6.5410  -11.0740   O 0  0  0  0  0  0  0  0  0  0  0  0
44  -12.9830   -7.7710  -17.7780   O 0  0  0  0  0  0  0  0  0  0  0  0
45  -12.8740   -5.5800  -17.1860   O 0  0  0  0  0  0  0  0  0  0  0  0
46   -5.6840   -0.6900   -5.9300  Cl 0  0  0  0  0  0  0  0  0  0  0  0
47 30 28  1  0  0  0  0
48 31 28  1  0  0  0  0
49 28 29  1  0  0  0  0
50 28 41  1  0  0  0  0
51 40 27  2  0  0  0  0
52 13 38  1  0  0  0  0
53 13 11  1  0  0  0  0
54 41 27  1  0  0  0  0
55 38 21  1  0  0  0  0
56 27 37  1  0  0  0  0
57 21 10  1  0  0  0  0
58 11 34  1  0  0  0  0
59 37 25  1  0  0  0  0
60 37 24  1  0  0  0  0
61 34 10  1  0  0  0  0
62 34  1  1  0  0  0  0
63 25 26  1  0  0  0  0
64  2  1  1  0  0  0  0
65  2  3  1  0  0  0  0
66 24 23  1  0  0  0  0
67 26 22  1  0  0  0  0
68 23 22  1  0  0  0  0
69  7  8  1  0  0  0  0
70  7  6  1  0  0  0  0
71  8 36  1  0  0  0  0
72 22 20  1  0  0  0  0
73  3 33  1  0  0  0  0
74 20 19  1  0  0  0  0
75  6 33  1  0  0  0  0
76  6  5  2  0  0  0  0
77 33 35  1  0  0  0  0
78 36 19  1  0  0  0  0
79 36  9  1  0  0  0  0
80 19 39  2  0  0  0  0
81  5  9  1  0  0  0  0
82  5  4  1  0  0  0  0
83 35  4  2  0  0  0  0
84  4 12  1  0  0  0  0
85 12 18  2  0  0  0  0
86 12 14  1  0  0  0  0
87 18 17  1  0  0  0  0
88 14 15  2  0  0  0  0
89 17 32  1  0  0  0  0
90 17 16  2  0  0  0  0
91 15 16  1  0  0  0  0
92 16 42  1  0  0  0  0
93A    1
94C13
95A    2
96C15
97A    3
98C17
99A    4
100C22
101A    5
102C23
103A    6
104C24
105A    7
106C30
107A    8
108C31
109A    9
110C33
111A   10
112C1
113A   11
114C3
115A   12
116C39
117A   13
118C4
119A   14
120C41
121A   15
122C42
123A   16
124C43
125A   17
126C44
127A   18
128C45
129A   19
130C56
131A   20
132C58
133A   21
134C6
135A   22
136C60
137A   23
138C62
139A   24
140C63
141A   25
142C65
143A   26
144C66
145A   27
146C75
147A   28
148C81
149A   29
150C83
151A   30
152C85
153A   31
154C87
155A   32
156I54
157A   33
158N19
159A   34
160N2
161A   35
162N21
163A   36
164N32
165A   37
166N64
167A   38
168O5
169A   39
170O73
171A   40
172O77
173A   41
174O79
175A   42
176CL2
177M  END
178>  <InstanceId>
1795QCC_BGY_A_901
180
181>  <ChemCompId>
182BGY
183
184>  <PdbId>
1855QCC
186
187>  <ChainId>
188A
189
190>  <ResidueNumber>
191901
192
193>  <InsertionCode>
194
195
196>  <Model>
1971
198
199>  <AltIds>
200
201
202>  <MissingHeavyAtoms>
2030
204
205>  <ObservedFormula>
206C31 N5 O4 I Cl
207
208>  <Name>
209tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
210
211>  <SystematicName>
212~{tert}-butyl 4-[2-[3-(4-chloranyl-3-iodanyl-phenyl)-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethyl]piperidine-1-carboxylate
213
214>  <Synonyms>
215
216
217>  <Type>
218NON-POLYMER
219
220>  <Formula>
221C31 H43 Cl I N5 O4
222
223>  <MolecularWeight>
224712.062
225
226>  <ModifiedDate>
2272017-12-15
228
229>  <Parent>
230
231
232>  <OneLetterCode>
233
234
235>  <SubcomponentList>
236
237
238>  <AmbiguousFlag>
239N
240
241>  <InChI>
242InChI=1S/C31H43ClIN5O4/c1-31(2,3)42-30(40)36-12-7-22(8-13-36)19-28(39)37-14-9-27-24(21-37)29(23-5-6-25(32)26(33)20-23)34-38(27)11-4-10-35-15-17-41-18-16-35/h5-6,20,22H,4,7-19,21H2,1-3H3
243
244>  <InChIKey>
245ZBMNZIVATWUSMD-UHFFFAOYSA-N
246
247>  <SMILES>
248CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3c(c(nn3CCCN4CCOCC4)c5ccc(c(c5)I)Cl)C2
249
250$$$$
251