11DTT_FTC_A_999
2  RCSB PDB12061702183D
3Coordinates from PDB:1DTT:A:999 Model:1 without hydrogens
4 23 24  0  0  0  0            999 V2000
5   -1.9070  -34.6890   21.8880   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -1.8840  -34.8920   23.2680   N 0  0  0  0  0  0  0  0  0  0  0  0
7   -2.8370  -34.3510   24.1270   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -3.8600  -33.5890   23.5590   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -3.8880  -33.3710   22.1780   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -2.9350  -33.9140   21.3300   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -5.0920  -32.9420   24.5360  Cl 0  0  0  0  0  0  0  0  0  0  0  0
12   -1.0530  -35.2640   21.0040   N 0  0  0  0  0  0  0  0  0  0  0  0
13    0.0140  -36.0400   21.2010   C 0  0  0  0  0  0  0  0  0  0  0  0
14    1.0970  -36.3310   19.8700   S 0  0  0  0  0  0  0  0  0  0  0  0
15    0.1530  -36.5920   22.4310   N 0  0  0  0  0  0  0  0  0  0  0  0
16    1.4790  -36.8940   23.0050   C 0  0  0  0  0  0  0  0  0  0  0  0
17    1.3560  -37.1530   24.5380   C 0  0  0  0  0  0  0  0  0  0  0  0
18    1.5140  -35.8510   25.3280   C 0  0  0  0  0  0  0  0  0  0  0  0
19    2.6560  -35.0920   25.1450   N 0  0  0  0  0  0  0  0  0  0  0  0
20    2.8500  -33.8640   25.7430   C 0  0  0  0  0  0  0  0  0  0  0  0
21    1.8560  -33.3500   26.5780   C 0  0  0  0  0  0  0  0  0  0  0  0
22    0.6830  -34.0880   26.7940   C 0  0  0  0  0  0  0  0  0  0  0  0
23    0.4940  -35.3450   26.1650   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -0.2550  -33.5690   27.6670   O 0  0  0  0  0  0  0  0  0  0  0  0
25   -1.0880  -32.5880   27.0670   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -2.1390  -32.1440   28.0580   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -0.6420  -36.0320   26.3630   F 0  0  0  0  0  0  0  0  0  0  0  0
28  1  2  2  0  0  0  0
29  1  6  1  0  0  0  0
30  1  8  1  0  0  0  0
31  2  3  1  0  0  0  0
32  3  4  2  0  0  0  0
33  4  5  1  0  0  0  0
34  4  7  1  0  0  0  0
35  5  6  2  0  0  0  0
36  8  9  1  0  0  0  0
37  9 10  2  0  0  0  0
38  9 11  1  0  0  0  0
39 11 12  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 23  1  0  0  0  0
50 20 21  1  0  0  0  0
51 21 22  1  0  0  0  0
52A    1
53C1
54A    2
55N2
56A    3
57C3
58A    4
59C4
60A    5
61C5
62A    6
63C6
64A    7
65CL7
66A    8
67N8
68A    9
69C9
70A   10
71S9
72A   11
73N10
74A   12
75C11
76A   13
77C12
78A   14
79C13
80A   15
81N14
82A   16
83C15
84A   17
85C16
86A   18
87C17
88A   19
89C18
90A   20
91O17
92A   21
93CA
94A   22
95CB
96A   23
97F18
98M  END
99>  <InstanceId>
1001DTT_FTC_A_999
101
102>  <ChemCompId>
103FTC
104
105>  <PdbId>
1061DTT
107
108>  <ChainId>
109A
110
111>  <ResidueNumber>
112999
113
114>  <InsertionCode>
115
116
117>  <Model>
1181
119
120>  <AltIds>
121
122
123>  <MissingHeavyAtoms>
1240
125
126>  <ObservedFormula>
127C15 N4 O S F Cl
128
129>  <Name>
130N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
131
132>  <SystematicName>
1331-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoro-pyridin-2-yl)ethyl]thiourea
134
135>  <Synonyms>
136
137
138>  <Type>
139NON-POLYMER
140
141>  <Formula>
142C15 H16 Cl F N4 O S
143
144>  <MolecularWeight>
145354.83
146
147>  <ModifiedDate>
1482011-06-04
149
150>  <Parent>
151
152
153>  <OneLetterCode>
154
155
156>  <SubcomponentList>
157
158
159>  <AmbiguousFlag>
160N
161
162>  <InChI>
163InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
164
165>  <InChIKey>
166VEBKSFPYWMOUBR-UHFFFAOYSA-N
167
168>  <SMILES>
169CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl
170
171$$$$
172