11XM4_PIL_A_1003
2  RCSB PDB12061704393D
3Coordinates from PDB:1XM4:A:1003 Model:1 without hydrogens
4 25 27  0  0  0  0            999 V2000
5   84.2230    4.1420   62.1940  Cl 0  0  0  0  0  0  0  0  0  0  0  0
6   83.7590    3.1500   60.8640   C 0  0  0  0  0  0  0  0  0  0  0  0
7   82.4610    3.2340   60.4140   C 0  0  0  0  0  0  0  0  0  0  0  0
8   82.1200    2.4890   59.3530   N 0  0  0  0  0  0  0  0  0  0  0  0
9   83.0170    1.6920   58.7430   C 0  0  0  0  0  0  0  0  0  0  0  0
10   84.3220    1.6080   59.2090   C 0  0  0  0  0  0  0  0  0  0  0  0
11   85.4620    0.5040   58.4430  Cl 0  0  0  0  0  0  0  0  0  0  0  0
12   84.7170    2.3150   60.3070   C 0  0  0  0  0  0  0  0  0  0  0  0
13   86.0210    2.2750   60.8080   N 0  0  0  0  0  0  0  0  0  0  0  0
14   86.2890    1.8620   62.0590   C 0  0  0  0  0  0  0  0  0  0  0  0
15   85.4190    1.5040   62.8300   O 0  0  0  0  0  0  0  0  0  0  0  0
16   87.6950    1.9120   62.5860   C 0  0  0  0  0  0  0  0  0  0  0  0
17   88.7810    2.2920   61.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
18   90.0540    2.3500   62.3450   C 0  0  0  0  0  0  0  0  0  0  0  0
19   90.2810    2.0350   63.6840   C 0  0  0  0  0  0  0  0  0  0  0  0
20   91.5310    2.0800   64.3100   O 0  0  0  0  0  0  0  0  0  0  0  0
21   92.7290    2.3910   63.5910   C 0  0  0  0  0  0  0  0  0  0  0  0
22   89.2070    1.6580   64.4510   C 0  0  0  0  0  0  0  0  0  0  0  0
23   87.9190    1.5910   63.9060   C 0  0  0  0  0  0  0  0  0  0  0  0
24   89.4720    1.3550   65.7500   O 0  0  0  0  0  0  0  0  0  0  0  0
25   88.4730    0.7980   66.6020   C 0  0  0  0  0  0  0  0  0  0  0  0
26   87.4590    1.8730   66.9680   C 0  0  0  0  0  0  0  0  0  0  0  0
27   87.9550    2.4290   68.2830   C 0  0  0  0  0  0  0  0  0  0  0  0
28   88.6440    1.2750   68.9620   C 0  0  0  0  0  0  0  0  0  0  0  0
29   89.1190    0.3490   67.8870   C 0  0  0  0  0  0  0  0  0  0  0  0
30  1  2  1  0  0  0  0
31  2  3  2  0  0  0  0
32  2  8  1  0  0  0  0
33  3  4  1  0  0  0  0
34  4  5  2  0  0  0  0
35  5  6  1  0  0  0  0
36  6  7  1  0  0  0  0
37  6  8  2  0  0  0  0
38  8  9  1  0  0  0  0
39  9 10  1  0  0  0  0
40 10 11  2  0  0  0  0
41 10 12  1  0  0  0  0
42 12 13  2  0  0  0  0
43 12 19  1  0  0  0  0
44 13 14  1  0  0  0  0
45 14 15  2  0  0  0  0
46 15 16  1  0  0  0  0
47 15 18  1  0  0  0  0
48 16 17  1  0  0  0  0
49 18 19  2  0  0  0  0
50 18 20  1  0  0  0  0
51 20 21  1  0  0  0  0
52 21 22  1  0  0  0  0
53 21 25  1  0  0  0  0
54 22 23  1  0  0  0  0
55 23 24  1  0  0  0  0
56 24 25  1  0  0  0  0
57A    1
58CL25
59A    2
60C24
61A    3
62C23
63A    4
64N22
65A    5
66C21
67A    6
68C19
69A    7
70CL20
71A    8
72C18
73A    9
74N16
75A   10
76C15
77A   11
78O17
79A   12
80C14
81A   13
82C13
83A   14
84C12
85A   15
86C9
87A   16
88O10
89A   17
90C11
91A   18
92C2
93A   19
94C1
95A   20
96O3
97A   21
98C4
99A   22
100C5
101A   23
102C6
103A   24
104C7
105A   25
106C8
107M  END
108>  <InstanceId>
1091XM4_PIL_A_1003
110
111>  <ChemCompId>
112PIL
113
114>  <PdbId>
1151XM4
116
117>  <ChainId>
118A
119
120>  <ResidueNumber>
1211003
122
123>  <InsertionCode>
124
125
126>  <Model>
1271
128
129>  <AltIds>
130
131
132>  <MissingHeavyAtoms>
1330
134
135>  <ObservedFormula>
136C18 N2 O3 Cl2
137
138>  <Name>
1393-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE
140
141>  <SystematicName>
1423-cyclopentyloxy-N-(3,5-dichloropyridin-4-yl)-4-methoxy-benzamide
143
144>  <Synonyms>
145PICLAMILAST
146
147>  <Type>
148NON-POLYMER
149
150>  <Formula>
151C18 H18 Cl2 N2 O3
152
153>  <MolecularWeight>
154381.253
155
156>  <ModifiedDate>
1572011-06-04
158
159>  <Parent>
160
161
162>  <OneLetterCode>
163
164
165>  <SubcomponentList>
166
167
168>  <AmbiguousFlag>
169N
170
171>  <InChI>
172InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
173
174>  <InChIKey>
175RRRUXBQSQLKHEL-UHFFFAOYSA-N
176
177>  <SMILES>
178COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(cncc3Cl)Cl
179
180$$$$
181