14B71_DJL_A_1721
2  RCSB PDB12061711473D
3Coordinates from PDB:4B71:A:1721 Model:1 without hydrogens
4 19 20  0  0  0  0            999 V2000
5    7.7680   13.4270  -39.4550   C 0  0  0  0  0  0  0  0  0  0  0  0
6    7.1580   13.4280  -38.2140   C 0  0  0  0  0  0  0  0  0  0  0  0
7    5.8280   13.7970  -38.0940   C 0  0  0  0  0  0  0  0  0  0  0  0
8    5.1050   14.1660  -39.2150   C 0  0  0  0  0  0  0  0  0  0  0  0
9    5.7170   14.1650  -40.4640   C 0  0  0  0  0  0  0  0  0  0  0  0
10    7.0530   13.7940  -40.5790   C 0  0  0  0  0  0  0  0  0  0  0  0
11    5.1250   14.5100  -41.6870   O 0  0  0  0  0  0  0  0  0  0  0  0
12    3.8310   15.0160  -41.7490   C 0  0  0  0  0  0  0  0  0  0  0  0
13    3.4620   16.3190  -41.3980   C 0  0  0  0  0  0  0  0  0  0  0  0
14    2.1500   16.7420  -41.4900   C 0  0  0  0  0  0  0  0  0  0  0  0
15    1.1700   15.8830  -41.9320   C 0  0  0  0  0  0  0  0  0  0  0  0
16    1.4900   14.5790  -42.2910   C 0  0  0  0  0  0  0  0  0  0  0  0
17    2.8320   14.1670  -42.1910   C 0  0  0  0  0  0  0  0  0  0  0  0
18    4.6360   17.4580  -40.8330  Cl 0  0  0  0  0  0  0  0  0  0  0  0
19    0.5340   12.2930  -42.1410   N 0  3  0  0  0  0  0  0  0  0  0  0
20    0.1150   14.7410  -45.0340   C 0  0  0  0  0  0  0  0  0  0  0  0
21    0.4300   13.4730  -44.2950   C 0  0  0  0  0  0  0  0  0  0  0  0
22    3.1500   12.9070  -42.5370   F 0  0  0  0  0  0  0  0  0  0  0  0
23    0.4080   13.6340  -42.7790   C 0  0  0  0  0  0  0  0  0  0  0  0
24  1  2  2  0  0  0  0
25  1  6  1  0  0  0  0
26  2  3  1  0  0  0  0
27  3  4  2  0  0  0  0
28  4  5  1  0  0  0  0
29  5  6  2  0  0  0  0
30  5  7  1  0  0  0  0
31  7  8  1  0  0  0  0
32  8  9  2  0  0  0  0
33  8 13  1  0  0  0  0
34  9 10  1  0  0  0  0
35  9 14  1  0  0  0  0
36 10 11  2  0  0  0  0
37 11 12  1  0  0  0  0
38 12 13  2  0  0  0  0
39 12 19  1  0  0  0  0
40 13 18  1  0  0  0  0
41 15 19  1  0  0  0  0
42 16 17  1  0  0  0  0
43 17 19  1  0  0  0  0
44M  CHG  1  15   1
45A    1
46C1
47A    2
48C2
49A    3
50C3
51A    4
52C4
53A    5
54C5
55A    6
56C6
57A    7
58O7
59A    8
60C8
61A    9
62C9
63A   10
64C10
65A   11
66C11
67A   12
68C12
69A   13
70C13
71A   14
72CL1
73A   15
74N20
75A   16
76C22
77A   17
78C23
79A   18
80F23
81A   19
82C30
83M  END
84>  <InstanceId>
854B71_DJL_A_1721
86
87>  <ChemCompId>
88DJL
89
90>  <PdbId>
914B71
92
93>  <ChainId>
94A
95
96>  <ResidueNumber>
971721
98
99>  <InsertionCode>
100
101
102>  <Model>
1031
104
105>  <AltIds>
106
107
108>  <MissingHeavyAtoms>
1090
110
111>  <ObservedFormula>
112C15 N O F Cl
113
114>  <Name>
115(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
116
117>  <SystematicName>
118[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium
119
120>  <Synonyms>
121
122
123>  <Type>
124NON-POLYMER
125
126>  <Formula>
127C15 H16 Cl F N O
128
129>  <MolecularWeight>
130280.745
131
132>  <ModifiedDate>
1332012-09-28
134
135>  <Parent>
136
137
138>  <OneLetterCode>
139
140
141>  <SubcomponentList>
142
143
144>  <AmbiguousFlag>
145N
146
147>  <InChI>
148InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
149
150>  <InChIKey>
151QGNCSBUPDDCXSH-CYBMUJFWSA-O
152
153>  <SMILES>
154CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
155
156$$$$
157