14QR5_BNM_A_201
2  RCSB PDB12061714283D
3Coordinates from PDB:4QR5:A:201 Model:1 without hydrogens
4 27 30  0  0  0  0            999 V2000
5   -4.7190   -6.8130   -2.5670   O 0  0  0  0  0  0  0  0  0  0  0  0
6   -4.1020   -7.5580   -1.8030   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -4.7010   -8.1300   -0.7110   N 0  0  0  0  0  0  0  0  0  0  0  0
8   -6.1330   -7.9710   -0.2350   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -7.0330   -7.1620   -0.8100   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -8.3440   -7.0870   -0.2970   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -9.3280   -6.1750   -0.9230   C 0  0  0  0  0  0  0  0  0  0  0  0
12   -8.9450   -5.2770   -1.9740   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -10.3520   -4.4000   -2.3680   S 0  0  0  0  0  0  0  0  0  0  0  0
14  -11.3700   -5.2010   -1.1530   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -12.5110   -4.9800   -0.9610   O 0  0  0  0  0  0  0  0  0  0  0  0
16  -10.6320   -6.0890   -0.5200   N 0  0  0  0  0  0  0  0  0  0  0  0
17   -8.6660   -7.7700    0.7570   C 0  0  0  0  0  0  0  0  0  0  0  0
18   -7.7260   -8.6180    1.3550   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -8.1310   -9.5980    2.8610   S 0  0  0  0  0  0  0  0  0  0  0  0
20   -9.1380  -10.5040    2.6150   O 0  0  0  0  0  0  0  0  0  0  0  0
21   -6.9750  -10.4590    3.2390   O 0  0  0  0  0  0  0  0  0  0  0  0
22   -8.5860   -8.5450    4.0110   N 0  0  0  0  0  0  0  0  0  0  0  0
23   -7.5210   -7.7120    4.5200   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -7.1940   -6.5420    3.6480   C 0  0  0  0  0  0  0  0  0  0  0  0
25   -6.8720   -5.3130    4.5450   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -7.4700   -5.5920    5.8770   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -7.9530   -7.1220    5.8590   C 0  0  0  0  0  0  0  0  0  0  0  0
28   -6.4740   -8.6960    0.8650   C 0  0  0  0  0  0  0  0  0  0  0  0
29   -2.6460   -7.9060   -2.0030   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -2.1100   -6.7150   -2.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
31   -2.5430   -8.0370   -3.5560   C 0  0  0  0  0  0  0  0  0  0  0  0
32 27 26  1  0  0  0  0
33 27 25  1  0  0  0  0
34 26 25  1  0  0  0  0
35  1  2  2  0  0  0  0
36  9  8  1  0  0  0  0
37  9 10  1  0  0  0  0
38 25  2  1  0  0  0  0
39  8  7  2  0  0  0  0
40  2  3  1  0  0  0  0
41 10 11  2  0  0  0  0
42 10 12  1  0  0  0  0
43  7 12  1  0  0  0  0
44  7  6  1  0  0  0  0
45  5  6  2  0  0  0  0
46  5  4  1  0  0  0  0
47  3  4  1  0  0  0  0
48  6 13  1  0  0  0  0
49  4 24  2  0  0  0  0
50 13 14  2  0  0  0  0
51 24 14  1  0  0  0  0
52 14 15  1  0  0  0  0
53 16 15  2  0  0  0  0
54 15 17  2  0  0  0  0
55 15 18  1  0  0  0  0
56 20 19  1  0  0  0  0
57 20 21  1  0  0  0  0
58 18 19  1  0  0  0  0
59 19 23  1  0  0  0  0
60 21 22  1  0  0  0  0
61 23 22  1  0  0  0  0
62A    1
63O01
64A    2
65C02
66A    3
67N03
68A    4
69C04
70A    5
71C05
72A    6
73C06
74A    7
75C07
76A    8
77C08
78A    9
79S09
80A   10
81C10
82A   11
83O11
84A   12
85N12
86A   13
87C13
88A   14
89C14
90A   15
91S15
92A   16
93O16
94A   17
95O17
96A   18
97N18
98A   19
99C19
100A   20
101C20
102A   21
103C21
104A   22
105C22
106A   23
107C23
108A   24
109C24
110A   25
111C25
112A   26
113C26
114A   27
115C27
116M  END
117>  <InstanceId>
1184QR5_BNM_A_201
119
120>  <ChemCompId>
121BNM
122
123>  <PdbId>
1244QR5
125
126>  <ChainId>
127A
128
129>  <ResidueNumber>
130201
131
132>  <InsertionCode>
133
134
135>  <Model>
1361
137
138>  <AltIds>
139
140
141>  <MissingHeavyAtoms>
1420
143
144>  <ObservedFormula>
145C18 N3 O4 S2
146
147>  <Name>
148N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
149
150>  <SystematicName>
151N-[3-(cyclopentylsulfamoyl)-5-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
152
153>  <Synonyms>
154
155
156>  <Type>
157NON-POLYMER
158
159>  <Formula>
160C18 H21 N3 O4 S2
161
162>  <MolecularWeight>
163407.507
164
165>  <ModifiedDate>
1662015-06-26
167
168>  <Parent>
169
170
171>  <OneLetterCode>
172
173
174>  <SubcomponentList>
175
176
177>  <AmbiguousFlag>
178N
179
180>  <InChI>
181InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23)
182
183>  <InChIKey>
184OLJJIVPNEQZRJR-UHFFFAOYSA-N
185
186>  <SMILES>
187c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4
188
189$$$$
190