13FR4_F8A_A_501
2  RCSB PDB12061708383D
3Coordinates from PDB:3FR4:A:501 Model:1 without hydrogens
4 27 30  0  0  0  0            999 V2000
5   20.3950    4.6200   -4.4170   F 0  0  0  0  0  0  0  0  0  0  0  0
6   20.7030    4.9190   -3.1670   C 0  0  0  0  0  0  0  0  0  0  0  0
7   21.9640    5.2030   -3.0900   F 0  0  0  0  0  0  0  0  0  0  0  0
8   19.9950    5.9550   -2.7770   F 0  0  0  0  0  0  0  0  0  0  0  0
9   20.4010    3.7500   -2.2880   C 0  0  0  0  0  0  0  0  0  0  0  0
10   19.9760    2.5550   -2.8580   C 0  0  0  0  0  0  0  0  0  0  0  0
11   19.6820    1.4850   -2.0170   C 0  0  0  0  0  0  0  0  0  0  0  0
12   19.7740    1.5780   -0.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
13   20.1640    2.7710    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0
14   20.4800    3.8660   -0.8070   C 0  0  0  0  0  0  0  0  0  0  0  0
15   20.9260    5.1790   -0.2250   C 0  0  0  0  0  0  0  0  0  0  0  0
16   21.4570    5.0260    1.1210   N 0  0  0  0  0  0  0  0  0  0  0  0
17   22.7140    4.5740    1.3980   C 0  0  0  0  0  0  0  0  0  0  0  0
18   23.8180    4.1210    0.4600   C 0  0  0  0  0  0  0  0  0  0  0  0
19   24.8850    3.4450    1.3050   C 0  0  0  0  0  0  0  0  0  0  0  0
20   25.2600    4.3070    2.5090   C 0  0  0  0  0  0  0  0  0  0  0  0
21   24.1770    4.1370    3.5630   C 0  0  0  0  0  0  0  0  0  0  0  0
22   22.9100    4.5650    2.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
23   20.7670    5.3270    2.2600   C 0  0  0  0  0  0  0  0  0  0  0  0
24   21.6440    5.0790    3.4170   C 0  0  0  0  0  0  0  0  0  0  0  0
25   21.1880    5.3230    4.7020   C 0  0  0  0  0  0  0  0  0  0  0  0
26   19.8870    5.8090    4.8690   C 0  0  0  0  0  0  0  0  0  0  0  0
27   19.0280    6.0820    3.8130   C 0  0  0  0  0  0  0  0  0  0  0  0
28   19.3660    5.8490    2.4760   C 0  0  0  0  0  0  0  0  0  0  0  0
29   18.2880    6.2340    1.4770   C 0  0  0  0  0  0  0  0  0  0  0  0
30   17.7130    7.3010    1.6220   O 0  0  0  0  0  0  0  0  0  0  0  0
31   17.8730    5.4740    0.4670   O 0  0  0  0  0  0  0  0  0  0  0  0
32  1  2  1  0  0  0  0
33  2  3  1  0  0  0  0
34  2  4  1  0  0  0  0
35  2  5  1  0  0  0  0
36  6  5  2  0  0  0  0
37  5 10  1  0  0  0  0
38  6  7  1  0  0  0  0
39  7  8  2  0  0  0  0
40  8  9  1  0  0  0  0
41 10  9  2  0  0  0  0
42 10 11  1  0  0  0  0
43 11 12  1  0  0  0  0
44 12 13  1  0  0  0  0
45 12 19  1  0  0  0  0
46 14 13  1  0  0  0  0
47 13 18  2  0  0  0  0
48 14 15  1  0  0  0  0
49 15 16  1  0  0  0  0
50 16 17  1  0  0  0  0
51 18 17  1  0  0  0  0
52 18 20  1  0  0  0  0
53 19 24  1  0  0  0  0
54 19 20  2  0  0  0  0
55 20 21  1  0  0  0  0
56 21 22  2  0  0  0  0
57 23 22  1  0  0  0  0
58 24 23  2  0  0  0  0
59 25 24  1  0  0  0  0
60 27 25  2  0  0  0  0
61 25 26  1  0  0  0  0
62A    1
63F27
64A    2
65C24
66A    3
67F25
68A    4
69F26
70A    5
71C19
72A    6
73C20
74A    7
75C21
76A    8
77C22
78A    9
79C23
80A   10
81C18
82A   11
83C17
84A   12
85N9
86A   13
87C8
88A   14
89C16
90A   15
91C15
92A   16
93C14
94A   17
95C13
96A   18
97C7
98A   19
99C1
100A   20
101C6
102A   21
103C5
104A   22
105C4
106A   23
107C3
108A   24
109C2
110A   25
111C10
112A   26
113O12
114A   27
115O11
116M  END
117>  <InstanceId>
1183FR4_F8A_A_501
119
120>  <ChemCompId>
121F8A
122
123>  <PdbId>
1243FR4
125
126>  <ChainId>
127A
128
129>  <ResidueNumber>
130501
131
132>  <InsertionCode>
133
134
135>  <Model>
1361
137
138>  <AltIds>
139
140
141>  <MissingHeavyAtoms>
1420
143
144>  <ObservedFormula>
145C21 N O2 F3
146
147>  <Name>
1489-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
149
150>  <SystematicName>
1519-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
152
153>  <Synonyms>
154
155
156>  <Type>
157NON-POLYMER
158
159>  <Formula>
160C21 H18 F3 N O2
161
162>  <MolecularWeight>
163373.368
164
165>  <ModifiedDate>
1662011-06-04
167
168>  <Parent>
169
170
171>  <OneLetterCode>
172
173
174>  <SubcomponentList>
175
176
177>  <AmbiguousFlag>
178N
179
180>  <InChI>
181InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27)
182
183>  <InChIKey>
184XAYKLHUEULGGGJ-UHFFFAOYSA-N
185
186>  <SMILES>
187c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
188
189$$$$
190