11V79_FR7_A_1001
2  RCSB PDB12061704183D
3Coordinates from PDB:1V79:A:1001 Model:1 without hydrogens
4 22 23  0  0  0  0            999 V2000
5   62.0880   65.4480   46.3820   C 0  0  0  0  0  0  0  0  0  0  0  0
6   61.0600   65.2680   45.3450   N 0  0  0  0  0  0  0  0  0  0  0  0
7   61.6880   65.5840   44.2340   C 0  0  0  0  0  0  0  0  0  0  0  0
8   62.9900   65.8200   44.3710   N 0  0  0  0  0  0  0  0  0  0  0  0
9   63.2640   65.7220   45.7940   C 0  0  0  0  0  0  0  0  0  0  0  0
10   64.5920   65.8730   46.4960   C 0  0  0  0  0  0  0  0  0  0  0  0
11   64.4650   66.0780   47.6370   O 0  0  0  0  0  0  0  0  0  0  0  0
12   65.7620   65.8040   45.9000   N 0  0  0  0  0  0  0  0  0  0  0  0
13   59.6230   65.2920   45.6040   C 0  0  0  0  0  0  0  0  0  0  0  0
14   59.1240   63.8220   45.9310   C 0  0  0  0  0  0  0  0  0  0  0  0
15   59.3510   62.6680   45.0710   O 0  0  0  0  0  0  0  0  0  0  0  0
16   59.2300   66.3100   46.7330   C 0  0  0  0  0  0  0  0  0  0  0  0
17   59.8110   67.7760   46.6780   C 0  0  0  0  0  0  0  0  0  0  0  0
18   59.3510   68.6040   47.8340   C 0  0  0  0  0  0  0  0  0  0  0  0
19   58.1360   69.2790   47.7600   C 0  0  0  0  0  0  0  0  0  0  0  0
20   57.5320   69.8640   48.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
21   58.1750   69.8190   50.1350   C 0  0  0  0  0  0  0  0  0  0  0  0
22   59.4470   69.2760   50.1570   C 0  0  0  0  0  0  0  0  0  0  0  0
23   60.0210   68.6790   49.0320   C 0  0  0  0  0  0  0  0  0  0  0  0
24   60.3630   69.4420   51.6430  Cl 0  0  0  0  0  0  0  0  0  0  0  0
25   61.6070   68.0660   49.1230  Cl 0  0  0  0  0  0  0  0  0  0  0  0
26   59.6760   63.2060   47.2370   C 0  0  0  0  0  0  0  0  0  0  0  0
27  1  2  1  0  0  0  0
28  1  5  2  0  0  0  0
29  2  3  1  0  0  0  0
30  2  9  1  0  0  0  0
31  3  4  2  0  0  0  0
32  4  5  1  0  0  0  0
33  5  6  1  0  0  0  0
34  6  7  2  0  0  0  0
35  6  8  1  0  0  0  0
36  9 10  1  0  0  0  0
37  9 12  1  0  0  0  0
38 10 11  1  0  0  0  0
39 10 22  1  0  0  0  0
40 12 13  1  0  0  0  0
41 13 14  1  0  0  0  0
42 14 15  2  0  0  0  0
43 14 19  1  0  0  0  0
44 15 16  1  0  0  0  0
45 16 17  2  0  0  0  0
46 17 18  1  0  0  0  0
47 18 19  2  0  0  0  0
48 18 20  1  0  0  0  0
49 19 21  1  0  0  0  0
50A    1
51C1
52A    2
53N2
54A    3
55C3
56A    4
57N4
58A    5
59C5
60A    6
61C8
62A    7
63O9
64A    8
65N10
66A    9
67C13
68A   10
69C14
70A   11
71O15
72A   12
73C18
74A   13
75C2
76A   14
77C22
78A   15
79C25
80A   16
81C26
82A   17
83C27
84A   18
85C28
86A   19
87C29
88A   20
89CL1
90A   21
91CL2
92A   22
93C9
94M  END
95>  <InstanceId>
961V79_FR7_A_1001
97
98>  <ChemCompId>
99FR7
100
101>  <PdbId>
1021V79
103
104>  <ChainId>
105A
106
107>  <ResidueNumber>
1081001
109
110>  <InsertionCode>
111
112
113>  <Model>
1141
115
116>  <AltIds>
117
118
119>  <MissingHeavyAtoms>
1200
121
122>  <ObservedFormula>
123C15 N3 O2 Cl2
124
125>  <Name>
1261-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
127
128>  <SystematicName>
1291-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide
130
131>  <Synonyms>
132FR239087
133
134>  <Type>
135NON-POLYMER
136
137>  <Formula>
138C15 H17 Cl2 N3 O2
139
140>  <MolecularWeight>
141342.22
142
143>  <ModifiedDate>
1442011-06-04
145
146>  <Parent>
147
148
149>  <OneLetterCode>
150
151
152>  <SubcomponentList>
153
154
155>  <AmbiguousFlag>
156N
157
158>  <InChI>
159InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
160
161>  <InChIKey>
162HCJYSIGJDKNVRU-TVQRCGJNSA-N
163
164>  <SMILES>
165C[C@@H]([C@@H](CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O
166
167$$$$
168