11NDZ_FR5_A_1001
2  RCSB PDB12061703243D
3Coordinates from PDB:1NDZ:A:1001 Model:1 without hydrogens
4 37 41  0  0  0  0            999 V2000
5   51.2620   54.3940   21.0460   C 0  0  0  0  0  0  0  0  0  0  0  0
6   51.2380   55.3230   22.0730   N 0  0  0  0  0  0  0  0  0  0  0  0
7   51.1550   54.5960   23.2290   C 0  0  0  0  0  0  0  0  0  0  0  0
8   51.0260   53.3560   23.0160   N 0  0  0  0  0  0  0  0  0  0  0  0
9   51.0190   53.2330   21.6000   C 0  0  0  0  0  0  0  0  0  0  0  0
10   50.8310   51.9830   20.8660   C 0  0  0  0  0  0  0  0  0  0  0  0
11   50.5770   51.9510   19.6320   O 0  0  0  0  0  0  0  0  0  0  0  0
12   50.8470   50.9090   21.6410   N 0  0  0  0  0  0  0  0  0  0  0  0
13   51.1410   56.8020   21.8880   C 0  0  0  0  0  0  0  0  0  0  0  0
14   52.5180   57.6040   21.7930   C 0  0  0  0  0  0  0  0  0  0  0  0
15   53.6000   57.3210   22.6900   O 0  0  0  0  0  0  0  0  0  0  0  0
16   50.3710   57.1940   20.6290   C 0  0  0  0  0  0  0  0  0  0  0  0
17   48.8920   56.6160   20.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
18   48.2320   56.7680   19.2010   N 0  0  0  0  0  0  0  0  0  0  0  0
19   47.7640   57.9340   18.6950   C 0  0  0  0  0  0  0  0  0  0  0  0
20   47.2130   57.6920   17.5170   C 0  0  0  0  0  0  0  0  0  0  0  0
21   47.3370   56.2520   17.3280   C 0  0  0  0  0  0  0  0  0  0  0  0
22   48.0670   55.7380   18.3780   C 0  0  0  0  0  0  0  0  0  0  0  0
23   47.1210   55.4740   16.2610   C 0  0  0  0  0  0  0  0  0  0  0  0
24   47.4630   54.2100   16.3080   C 0  0  0  0  0  0  0  0  0  0  0  0
25   48.1200   53.7120   17.3910   C 0  0  0  0  0  0  0  0  0  0  0  0
26   48.3740   54.4780   18.4590   C 0  0  0  0  0  0  0  0  0  0  0  0
27   48.4400   52.4840   17.5570   N 0  0  0  0  0  0  0  0  0  0  0  0
28   48.2950   51.5180   16.7830   C 0  0  0  0  0  0  0  0  0  0  0  0
29   47.6070   51.5150   15.7840   O 0  0  0  0  0  0  0  0  0  0  0  0
30   49.1440   50.2820   17.1240   C 0  0  0  0  0  0  0  0  0  0  0  0
31   48.5860   48.9020   16.6980   C 0  0  0  0  0  0  0  0  0  0  0  0
32   44.6010   47.6190   21.1320   C 0  0  0  0  0  0  0  0  0  0  0  0
33   45.8280   48.2110   20.7930   C 0  0  0  0  0  0  0  0  0  0  0  0
34   46.2660   48.3270   19.4890   C 0  0  0  0  0  0  0  0  0  0  0  0
35   45.6270   47.6310   18.4380   C 0  0  0  0  0  0  0  0  0  0  0  0
36   44.4090   47.0580   18.7170   C 0  0  0  0  0  0  0  0  0  0  0  0
37   43.9350   46.9960   20.0780   C 0  0  0  0  0  0  0  0  0  0  0  0
38   47.4050   48.8850   18.9480   N 0  0  0  0  0  0  0  0  0  0  0  0
39   47.4170   48.5800   17.6420   C 0  0  0  0  0  0  0  0  0  0  0  0
40   46.3460   47.8930   17.2600   N 0  0  0  0  0  0  0  0  0  0  0  0
41   46.0040   47.4390   15.9250   C 0  0  0  0  0  0  0  0  0  0  0  0
42  1  2  1  0  0  0  0
43  1  5  2  0  0  0  0
44  2  3  1  0  0  0  0
45  2  9  1  0  0  0  0
46  3  4  2  0  0  0  0
47  4  5  1  0  0  0  0
48  5  6  1  0  0  0  0
49  6  7  2  0  0  0  0
50  6  8  1  0  0  0  0
51  9 10  1  0  0  0  0
52  9 12  1  0  0  0  0
53 10 11  1  0  0  0  0
54 12 13  1  0  0  0  0
55 13 14  1  0  0  0  0
56 14 15  1  0  0  0  0
57 14 18  1  0  0  0  0
58 15 16  2  0  0  0  0
59 16 17  1  0  0  0  0
60 17 18  2  0  0  0  0
61 17 19  1  0  0  0  0
62 18 22  1  0  0  0  0
63 19 20  2  0  0  0  0
64 20 21  1  0  0  0  0
65 21 22  2  0  0  0  0
66 21 23  1  0  0  0  0
67 23 24  1  0  0  0  0
68 24 25  2  0  0  0  0
69 24 26  1  0  0  0  0
70 26 27  1  0  0  0  0
71 27 35  1  0  0  0  0
72 28 29  2  0  0  0  0
73 28 33  1  0  0  0  0
74 29 30  1  0  0  0  0
75 30 31  2  0  0  0  0
76 30 34  1  0  0  0  0
77 31 32  1  0  0  0  0
78 31 36  1  0  0  0  0
79 32 33  2  0  0  0  0
80 34 35  2  0  0  0  0
81 35 36  1  0  0  0  0
82 36 37  1  0  0  0  0
83A    1
84C1
85A    2
86N2
87A    3
88C3
89A    4
90N4
91A    5
92C5
93A    6
94C8
95A    7
96O9
97A    8
98N10
99A    9
100C13
101A   10
102C14
103A   11
104O15
105A   12
106C18
107A   13
108C19
109A   14
110N22
111A   15
112C27
113A   16
114C28
115A   17
116C29
117A   18
118C30
119A   19
120C31
121A   20
122C32
123A   21
124C33
125A   22
126C34
127A   23
128N1
129A   24
130C2
131A   25
132O1
133A   26
134C4
135A   27
136C6
137A   28
138C9
139A   29
140C15
141A   30
142C10
143A   31
144C16
145A   32
146C11
147A   33
148C17
149A   34
150N11
151A   35
152C12
153A   36
154N13
155A   37
156C7
157M  END
158>  <InstanceId>
1591NDZ_FR5_A_1001
160
161>  <ChemCompId>
162FR5
163
164>  <PdbId>
1651NDZ
166
167>  <ChainId>
168A
169
170>  <ResidueNumber>
1711001
172
173>  <InsertionCode>
174
175
176>  <Model>
1771
178
179>  <AltIds>
180
181
182>  <MissingHeavyAtoms>
1830
184
185>  <ObservedFormula>
186C27 N7 O3
187
188>  <Name>
1891-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
190
191>  <SystematicName>
1921-[(2R)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
193
194>  <Synonyms>
195FR235999
196
197>  <Type>
198NON-POLYMER
199
200>  <Formula>
201C27 H29 N7 O3
202
203>  <MolecularWeight>
204499.564
205
206>  <ModifiedDate>
2072011-06-04
208
209>  <Parent>
210
211
212>  <OneLetterCode>
213
214
215>  <SubcomponentList>
216
217
218>  <AmbiguousFlag>
219N
220
221>  <InChI>
222InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1
223
224>  <InChIKey>
225MBHAURHGCAJBCN-HXUWFJFHSA-N
226
227>  <SMILES>
228Cn1c2ccccc2nc1CCC(=O)Nc3ccc4ccn(c4c3)CC[C@H](CO)n5cc(nc5)C(=O)N
229
230$$$$
231