11ZXC_IH6_A_478
2  RCSB PDB12061704553D
3Coordinates from PDB:1ZXC:A:478 Model:1 without hydrogens
4 26 27  0  0  0  0            999 V2000
5   -2.0730    9.4130  119.8650   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -2.2670    9.0230  118.4700   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -2.3500    8.6810  117.3190   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -2.4220    8.3100  115.8970   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -2.1250    9.4240  115.0330   O 0  0  0  0  0  0  0  0  0  0  0  0
10   -2.9450   10.5160  114.8820   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -4.2890   10.3680  115.2640   C 0  0  0  0  0  0  0  0  0  0  0  0
12   -5.1850   11.4320  115.1670   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -4.7310   12.6350  114.6410   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -3.3920   12.8190  114.2720   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -2.5030   11.7470  114.3770   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -5.8070   14.0280  114.5540   S 0  0  0  0  0  0  0  0  0  0  0  0
17   -4.9460   15.1790  114.5730   O 0  0  0  0  0  0  0  0  0  0  0  0
18   -6.6660   13.8100  115.7130   O 0  0  0  0  0  0  0  0  0  0  0  0
19   -6.8700   14.1090  113.1720   N 0  0  0  0  0  0  0  0  0  0  0  0
20   -7.9780   13.0970  113.0900   C 0  0  0  0  0  0  0  0  0  0  0  0
21   -9.1880   13.6760  112.3470   C 0  0  0  0  0  0  0  0  0  0  0  0
22   -8.7490   14.2060  110.6630   S 0  0  0  0  0  0  0  0  0  0  0  0
23   -7.3930   15.3960  111.0520   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -6.2940   14.6780  111.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
25   -5.5190   13.6030  111.1310   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -5.9900   12.5150  110.8490   O 0  0  0  0  0  0  0  0  0  0  0  0
27   -4.2430   13.9760  110.7830   N 0  0  0  0  0  0  0  0  0  0  0  0
28   -3.5240   13.0310  110.0660   O 0  0  0  0  0  0  0  0  0  0  0  0
29   -8.0160   16.6260  111.7470   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -6.7780   15.8940  109.7250   C 0  0  0  0  0  0  0  0  0  0  0  0
31  1  2  1  0  0  0  0
32  2  3  3  0  0  0  0
33  3  4  1  0  0  0  0
34  4  5  1  0  0  0  0
35  5  6  1  0  0  0  0
36  6  7  2  0  0  0  0
37  6 11  1  0  0  0  0
38  7  8  1  0  0  0  0
39  8  9  2  0  0  0  0
40  9 10  1  0  0  0  0
41  9 12  1  0  0  0  0
42 10 11  2  0  0  0  0
43 12 13  2  0  0  0  0
44 12 14  2  0  0  0  0
45 12 15  1  0  0  0  0
46 15 16  1  0  0  0  0
47 15 20  1  0  0  0  0
48 16 17  1  0  0  0  0
49 17 18  1  0  0  0  0
50 18 19  1  0  0  0  0
51 19 20  1  0  0  0  0
52 19 25  1  0  0  0  0
53 19 26  1  0  0  0  0
54 20 21  1  0  0  0  0
55 21 22  2  0  0  0  0
56 21 23  1  0  0  0  0
57 23 24  1  0  0  0  0
58A    1
59C1
60A    2
61C2
62A    3
63C3
64A    4
65C4
66A    5
67O1
68A    6
69C5
70A    7
71C6
72A    8
73C7
74A    9
75C8
76A   10
77C9
78A   11
79C10
80A   12
81S1
82A   13
83O2
84A   14
85O3
86A   15
87N1
88A   16
89C11
90A   17
91C12
92A   18
93S2
94A   19
95C13
96A   20
97C14
98A   21
99C15
100A   22
101O4
102A   23
103N2
104A   24
105O5
106A   25
107C16
108A   26
109C17
110M  END
111>  <InstanceId>
1121ZXC_IH6_A_478
113
114>  <ChemCompId>
115IH6
116
117>  <PdbId>
1181ZXC
119
120>  <ChainId>
121A
122
123>  <ResidueNumber>
124478
125
126>  <InsertionCode>
127
128
129>  <Model>
1301
131
132>  <AltIds>
133
134
135>  <MissingHeavyAtoms>
1360
137
138>  <ObservedFormula>
139C17 N2 O5 S2
140
141>  <Name>
142(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
143
144>  <SystematicName>
145(3S,4R)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-carboxamide
146
147>  <Synonyms>
148
149
150>  <Type>
151NON-POLYMER
152
153>  <Formula>
154C17 H22 N2 O5 S2
155
156>  <MolecularWeight>
157398.497
158
159>  <ModifiedDate>
1602011-06-04
161
162>  <Parent>
163
164
165>  <OneLetterCode>
166
167
168>  <SubcomponentList>
169
170
171>  <AmbiguousFlag>
172N
173
174>  <InChI>
175InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
176
177>  <InChIKey>
178CVZIHNYAZLXRRS-HNNXBMFYSA-N
179
180>  <SMILES>
181CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C
182
183$$$$
184