11QXL_FR8_A_1001
2  RCSB PDB12061703493D
3Coordinates from PDB:1QXL:A:1001 Model:1 without hydrogens
4 35 38  0  0  0  0            999 V2000
5   51.6200   54.4570   20.8610   C 0  0  0  0  0  0  0  0  0  0  0  0
6   51.7420   55.4290   21.9490   N 0  0  0  0  0  0  0  0  0  0  0  0
7   51.7530   54.7620   23.0990   C 0  0  0  0  0  0  0  0  0  0  0  0
8   51.7180   53.4410   22.8880   N 0  0  0  0  0  0  0  0  0  0  0  0
9   51.5590   53.2580   21.4380   C 0  0  0  0  0  0  0  0  0  0  0  0
10   51.3510   51.9560   20.7490   C 0  0  0  0  0  0  0  0  0  0  0  0
11   51.1170   51.9070   19.5500   O 0  0  0  0  0  0  0  0  0  0  0  0
12   51.4620   50.8560   21.4520   N 0  0  0  0  0  0  0  0  0  0  0  0
13   51.7290   56.8740   21.8040   C 0  0  0  0  0  0  0  0  0  0  0  0
14   53.1720   57.4710   21.7480   C 0  0  0  0  0  0  0  0  0  0  0  0
15   54.0170   56.8090   22.7800   O 0  0  0  0  0  0  0  0  0  0  0  0
16   50.8830   57.2580   20.5730   C 0  0  0  0  0  0  0  0  0  0  0  0
17   49.3530   57.1200   20.8080   C 0  0  0  0  0  0  0  0  0  0  0  0
18   48.6800   57.3870   19.5050   N 0  0  0  0  0  0  0  0  0  0  0  0
19   48.0790   58.5510   19.1000   C 0  0  0  0  0  0  0  0  0  0  0  0
20   47.5980   58.3980   17.8000   C 0  0  0  0  0  0  0  0  0  0  0  0
21   47.9190   57.0630   17.3840   C 0  0  0  0  0  0  0  0  0  0  0  0
22   48.5830   56.4510   18.4910   C 0  0  0  0  0  0  0  0  0  0  0  0
23   47.7070   56.3650   16.2330   C 0  0  0  0  0  0  0  0  0  0  0  0
24   48.1520   55.0500   16.1290   C 0  0  0  0  0  0  0  0  0  0  0  0
25   48.8100   54.4380   17.2310   C 0  0  0  0  0  0  0  0  0  0  0  0
26   49.0050   55.1640   18.3980   C 0  0  0  0  0  0  0  0  0  0  0  0
27   49.3280   53.1940   17.2310   N 0  0  0  0  0  0  0  0  0  0  0  0
28   49.0430   52.2480   16.3380   C 0  0  0  0  0  0  0  0  0  0  0  0
29   48.4270   52.3840   15.3020   O 0  0  0  0  0  0  0  0  0  0  0  0
30   49.5660   50.9080   16.7700   C 0  0  0  0  0  0  0  0  0  0  0  0
31   48.4510   49.8730   16.8750   C 0  0  0  0  0  0  0  0  0  0  0  0
32   46.3970   47.1670   16.2550   C 0  0  0  0  0  0  0  0  0  0  0  0
33   46.8070   47.4600   17.5560   C 0  0  0  0  0  0  0  0  0  0  0  0
34   45.8770   47.5770   18.5710   C 0  0  0  0  0  0  0  0  0  0  0  0
35   44.5550   47.2890   18.2950   C 0  0  0  0  0  0  0  0  0  0  0  0
36   44.1590   46.9370   17.0080   C 0  0  0  0  0  0  0  0  0  0  0  0
37   45.0680   46.8990   15.9670   C 0  0  0  0  0  0  0  0  0  0  0  0
38   48.6290   49.0290   18.1250   C 0  0  0  0  0  0  0  0  0  0  0  0
39   48.2440   47.5900   17.8670   C 0  0  0  0  0  0  0  0  0  0  0  0
40  1  2  1  0  0  0  0
41  1  5  2  0  0  0  0
42  2  3  1  0  0  0  0
43  2  9  1  0  0  0  0
44  3  4  2  0  0  0  0
45  4  5  1  0  0  0  0
46  5  6  1  0  0  0  0
47  6  7  2  0  0  0  0
48  6  8  1  0  0  0  0
49  9 10  1  0  0  0  0
50  9 12  1  0  0  0  0
51 10 11  1  0  0  0  0
52 12 13  1  0  0  0  0
53 13 14  1  0  0  0  0
54 14 15  1  0  0  0  0
55 14 18  1  0  0  0  0
56 15 16  2  0  0  0  0
57 16 17  1  0  0  0  0
58 17 18  2  0  0  0  0
59 17 19  1  0  0  0  0
60 18 22  1  0  0  0  0
61 19 20  2  0  0  0  0
62 20 21  1  0  0  0  0
63 21 22  2  0  0  0  0
64 21 23  1  0  0  0  0
65 23 24  1  0  0  0  0
66 24 25  2  0  0  0  0
67 24 26  1  0  0  0  0
68 26 27  1  0  0  0  0
69 27 34  1  0  0  0  0
70 28 29  2  0  0  0  0
71 28 33  1  0  0  0  0
72 29 30  1  0  0  0  0
73 29 35  1  0  0  0  0
74 30 31  2  0  0  0  0
75 31 32  1  0  0  0  0
76 32 33  2  0  0  0  0
77 34 35  1  0  0  0  0
78A    1
79C1
80A    2
81N2
82A    3
83C3
84A    4
85N4
86A    5
87C5
88A    6
89C8
90A    7
91O9
92A    8
93N10
94A    9
95C13
96A   10
97C14
98A   11
99O15
100A   12
101C18
102A   13
103C19
104A   14
105N22
106A   15
107C27
108A   16
109C28
110A   17
111C29
112A   18
113C30
114A   19
115C31
116A   20
117C32
118A   21
119C33
120A   22
121C34
122A   23
123N1
124A   24
125C2
126A   25
127O1
128A   26
129C4
130A   27
131C6
132A   28
133C7
134A   29
135C11
136A   30
137C9
138A   31
139C12
140A   32
141C10
142A   33
143C15
144A   34
145C16
146A   35
147C17
148M  END
149>  <InstanceId>
1501QXL_FR8_A_1001
151
152>  <ChemCompId>
153FR8
154
155>  <PdbId>
1561QXL
157
158>  <ChainId>
159A
160
161>  <ResidueNumber>
1621001
163
164>  <InsertionCode>
165
166
167>  <Model>
1681
169
170>  <AltIds>
171
172
173>  <MissingHeavyAtoms>
1740
175
176>  <ObservedFormula>
177C27 N5 O3
178
179>  <Name>
1801-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
181
182>  <SystematicName>
1831-[(2R)-1-hydroxy-4-[6-(5-phenylpentanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
184
185>  <Synonyms>
186FR235380
187
188>  <Type>
189NON-POLYMER
190
191>  <Formula>
192C27 H31 N5 O3
193
194>  <MolecularWeight>
195473.567
196
197>  <ModifiedDate>
1982011-06-04
199
200>  <Parent>
201
202
203>  <OneLetterCode>
204
205
206>  <SubcomponentList>
207
208
209>  <AmbiguousFlag>
210N
211
212>  <InChI>
213InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1
214
215>  <InChIKey>
216SLLHIZOLSGWMLR-HSZRJFAPSA-N
217
218>  <SMILES>
219c1ccc(cc1)CCCCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
220
221$$$$
222