11UML_FR4_A_1001
2  RCSB PDB12061704143D
3Coordinates from PDB:1UML:A:1001 Model:1 without hydrogens
4 33 36  0  0  0  0            999 V2000
5   51.8290   54.6770   20.8590   C 0  0  0  0  0  0  0  0  0  0  0  0
6   51.8880   55.6880   21.9190   N 0  0  0  0  0  0  0  0  0  0  0  0
7   51.8600   55.1000   23.1260   C 0  0  0  0  0  0  0  0  0  0  0  0
8   51.7790   53.7750   22.9620   N 0  0  0  0  0  0  0  0  0  0  0  0
9   51.7350   53.5200   21.5290   C 0  0  0  0  0  0  0  0  0  0  0  0
10   51.6070   52.1810   20.9160   C 0  0  0  0  0  0  0  0  0  0  0  0
11   51.3610   52.1210   19.7260   O 0  0  0  0  0  0  0  0  0  0  0  0
12   51.7490   51.0960   21.6820   N 0  0  0  0  0  0  0  0  0  0  0  0
13   51.9880   57.1300   21.7230   C 0  0  0  0  0  0  0  0  0  0  0  0
14   53.4550   57.5680   21.5660   C 0  0  0  0  0  0  0  0  0  0  0  0
15   54.2510   57.2110   22.6660   O 0  0  0  0  0  0  0  0  0  0  0  0
16   51.1060   57.6310   20.5640   C 0  0  0  0  0  0  0  0  0  0  0  0
17   49.6510   57.1520   20.6020   C 0  0  0  0  0  0  0  0  0  0  0  0
18   49.0410   57.3030   19.2790   N 0  0  0  0  0  0  0  0  0  0  0  0
19   48.5480   58.4350   18.7040   C 0  0  0  0  0  0  0  0  0  0  0  0
20   48.0910   58.1640   17.4100   C 0  0  0  0  0  0  0  0  0  0  0  0
21   48.3220   56.7580   17.2020   C 0  0  0  0  0  0  0  0  0  0  0  0
22   48.9180   56.2500   18.3940   C 0  0  0  0  0  0  0  0  0  0  0  0
23   48.0750   55.9260   16.1420   C 0  0  0  0  0  0  0  0  0  0  0  0
24   48.4170   54.5770   16.2390   C 0  0  0  0  0  0  0  0  0  0  0  0
25   49.0150   54.0720   17.4080   C 0  0  0  0  0  0  0  0  0  0  0  0
26   49.2570   54.9300   18.4840   C 0  0  0  0  0  0  0  0  0  0  0  0
27   49.3960   52.7740   17.5440   N 0  0  0  0  0  0  0  0  0  0  0  0
28   49.1610   51.7710   16.6630   C 0  0  0  0  0  0  0  0  0  0  0  0
29   48.5250   51.8600   15.6130   O 0  0  0  0  0  0  0  0  0  0  0  0
30   49.8040   50.4740   17.1270   C 0  0  0  0  0  0  0  0  0  0  0  0
31   49.1790   49.2540   16.4430   C 0  0  0  0  0  0  0  0  0  0  0  0
32   47.5840   48.9190   18.3820   C 0  0  0  0  0  0  0  0  0  0  0  0
33   47.8190   48.8890   17.0080   C 0  0  0  0  0  0  0  0  0  0  0  0
34   46.8090   48.4760   16.1420   C 0  0  0  0  0  0  0  0  0  0  0  0
35   45.5800   48.0760   16.6460   C 0  0  0  0  0  0  0  0  0  0  0  0
36   45.3560   48.0770   18.0230   C 0  0  0  0  0  0  0  0  0  0  0  0
37   46.3550   48.5030   18.8860   C 0  0  0  0  0  0  0  0  0  0  0  0
38  1  2  1  0  0  0  0
39  1  5  2  0  0  0  0
40  2  3  1  0  0  0  0
41  2  9  1  0  0  0  0
42  3  4  2  0  0  0  0
43  4  5  1  0  0  0  0
44  5  6  1  0  0  0  0
45  6  7  2  0  0  0  0
46  6  8  1  0  0  0  0
47  9 10  1  0  0  0  0
48  9 12  1  0  0  0  0
49 10 11  1  0  0  0  0
50 12 13  1  0  0  0  0
51 13 14  1  0  0  0  0
52 14 15  1  0  0  0  0
53 14 18  1  0  0  0  0
54 15 16  2  0  0  0  0
55 16 17  1  0  0  0  0
56 17 18  2  0  0  0  0
57 17 19  1  0  0  0  0
58 18 22  1  0  0  0  0
59 19 20  2  0  0  0  0
60 20 21  1  0  0  0  0
61 21 22  2  0  0  0  0
62 21 23  1  0  0  0  0
63 23 24  1  0  0  0  0
64 24 25  2  0  0  0  0
65 24 26  1  0  0  0  0
66 26 27  1  0  0  0  0
67 27 29  1  0  0  0  0
68 28 29  2  0  0  0  0
69 28 33  1  0  0  0  0
70 29 30  1  0  0  0  0
71 30 31  2  0  0  0  0
72 31 32  1  0  0  0  0
73 32 33  2  0  0  0  0
74A    1
75C1
76A    2
77N2
78A    3
79C3
80A    4
81N4
82A    5
83C5
84A    6
85C8
86A    7
87O9
88A    8
89N10
90A    9
91C13
92A   10
93C14
94A   11
95O15
96A   12
97C18
98A   13
99C19
100A   14
101N22
102A   15
103C27
104A   16
105C28
106A   17
107C29
108A   18
109C30
110A   19
111C31
112A   20
113C32
114A   21
115C33
116A   22
117C34
118A   23
119N1
120A   24
121C2
122A   25
123O1
124A   26
125C4
126A   27
127C6
128A   28
129C7
130A   29
131C11
132A   30
133C9
134A   31
135C12
136A   32
137C10
138A   33
139C15
140M  END
141>  <InstanceId>
1421UML_FR4_A_1001
143
144>  <ChemCompId>
145FR4
146
147>  <PdbId>
1481UML
149
150>  <ChainId>
151A
152
153>  <ResidueNumber>
1541001
155
156>  <InsertionCode>
157
158
159>  <Model>
1601
161
162>  <AltIds>
163
164
165>  <MissingHeavyAtoms>
1660
167
168>  <ObservedFormula>
169C25 N5 O3
170
171>  <Name>
1721-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
173
174>  <SystematicName>
1751-[(2R)-1-hydroxy-4-[6-(3-phenylpropanoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
176
177>  <Synonyms>
1781-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624
179
180>  <Type>
181NON-POLYMER
182
183>  <Formula>
184C25 H27 N5 O3
185
186>  <MolecularWeight>
187445.514
188
189>  <ModifiedDate>
1902011-06-04
191
192>  <Parent>
193
194
195>  <OneLetterCode>
196
197
198>  <SubcomponentList>
199
200
201>  <AmbiguousFlag>
202N
203
204>  <InChI>
205InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
206
207>  <InChIKey>
208GUYYFMCFEPDDFL-OAQYLSRUSA-N
209
210>  <SMILES>
211c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
212
213$$$$
214