12CHZ_093_A_2093
2  RCSB PDB12061705153D
3Coordinates from PDB:2CHZ:A:2093 Model:1 without hydrogens
4 24 25  0  0  0  0            999 V2000
5   44.3600   14.0700   34.5390   O 0  0  0  0  0  0  0  0  0  0  0  0
6   43.1120   13.3650   34.1170   S 0  0  0  0  0  0  0  0  0  0  0  0
7   42.7760   12.3580   35.1680   O 0  0  0  0  0  0  0  0  0  0  0  0
8   41.9560   14.3530   34.0230   N 0  0  0  0  0  0  0  0  0  0  0  0
9   42.2120   15.7750   33.8090   C 0  0  0  0  0  0  0  0  0  0  0  0
10   40.8750   16.3870   33.3920   C 0  0  0  0  0  0  0  0  0  0  0  0
11   40.9830   16.9600   32.0940   O 0  0  0  0  0  0  0  0  0  0  0  0
12   43.4250   12.5360   32.5900   C 0  0  0  0  0  0  0  0  0  0  0  0
13   42.4200   11.8410   31.9140   C 0  0  0  0  0  0  0  0  0  0  0  0
14   40.8130   11.7790   32.5390  Cl 0  0  0  0  0  0  0  0  0  0  0  0
15   42.6890   11.1820   30.7180   C 0  0  0  0  0  0  0  0  0  0  0  0
16   43.9670   11.1960   30.1730   C 0  0  0  0  0  0  0  0  0  0  0  0
17   44.7030   12.5410   32.0240   C 0  0  0  0  0  0  0  0  0  0  0  0
18   44.9890   11.8790   30.8220   C 0  0  0  0  0  0  0  0  0  0  0  0
19   46.2860   11.9110   30.2930   C 0  0  0  0  0  0  0  0  0  0  0  0
20   46.7240   11.2980   29.1190   C 0  0  0  0  0  0  0  0  0  0  0  0
21   45.8850   10.4650   28.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
22   48.0130   11.5100   28.8790   N 0  0  0  0  0  0  0  0  0  0  0  0
23   47.5390   12.7680   31.0890   S 0  0  0  0  0  0  0  0  0  0  0  0
24   48.5840   12.2600   29.8180   C 0  0  0  0  0  0  0  0  0  0  0  0
25   49.8860   12.5750   29.7820   N 0  0  0  0  0  0  0  0  0  0  0  0
26   50.4440   13.7270   30.1800   C 0  0  0  0  0  0  0  0  0  0  0  0
27   49.8210   14.6770   30.6220   O 0  0  0  0  0  0  0  0  0  0  0  0
28   51.9360   13.7990   30.0350   C 0  0  0  0  0  0  0  0  0  0  0  0
29  1  2  2  0  0  0  0
30  2  3  2  0  0  0  0
31  2  4  1  0  0  0  0
32  2  8  1  0  0  0  0
33  4  5  1  0  0  0  0
34  5  6  1  0  0  0  0
35  6  7  1  0  0  0  0
36  8  9  2  0  0  0  0
37  8 13  1  0  0  0  0
38  9 10  1  0  0  0  0
39  9 11  1  0  0  0  0
40 11 12  2  0  0  0  0
41 12 14  1  0  0  0  0
42 13 14  2  0  0  0  0
43 14 15  1  0  0  0  0
44 15 16  2  0  0  0  0
45 15 19  1  0  0  0  0
46 16 17  1  0  0  0  0
47 16 18  1  0  0  0  0
48 18 20  1  0  0  0  0
49 19 20  1  0  0  0  0
50 20 21  2  0  0  0  0
51 21 22  1  0  0  0  0
52 22 23  2  0  0  0  0
53 22 24  1  0  0  0  0
54A    1
55OAM
56A    2
57SAN
58A    3
59OAO
60A    4
61NAU
62A    5
63CAV
64A    6
65CAW
66A    7
67OAX
68A    8
69CAF
70A    9
71CAB
72A   10
73CL
74A   11
75CAC
76A   12
77CAD
78A   13
79CAG
80A   14
81CAH
82A   15
83CAI
84A   16
85CAJ
86A   17
87CAE
88A   18
89NAK
90A   19
91SAP
92A   20
93CAQ
94A   21
95NAR
96A   22
97CAS
98A   23
99OAL
100A   24
101CAT
102M  END
103>  <InstanceId>
1042CHZ_093_A_2093
105
106>  <ChemCompId>
107093
108
109>  <PdbId>
1102CHZ
111
112>  <ChainId>
113A
114
115>  <ResidueNumber>
1162093
117
118>  <InsertionCode>
119
120
121>  <Model>
1221
123
124>  <AltIds>
125
126
127>  <MissingHeavyAtoms>
1280
129
130>  <ObservedFormula>
131C14 N3 O4 S2 Cl
132
133>  <Name>
134N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE
135
136>  <SystematicName>
137N-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-3H-1,3-thiazol-2-ylidene]ethanamide
138
139>  <Synonyms>
140PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE
141
142>  <Type>
143NON-POLYMER
144
145>  <Formula>
146C14 H16 Cl N3 O4 S2
147
148>  <MolecularWeight>
149389.878
150
151>  <ModifiedDate>
1522011-06-04
153
154>  <Parent>
155
156
157>  <OneLetterCode>
158
159
160>  <SubcomponentList>
161
162
163>  <AmbiguousFlag>
164N
165
166>  <InChI>
167InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
168
169>  <InChIKey>
170JFVNFXCESCXMBC-UHFFFAOYSA-N
171
172>  <SMILES>
173CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl
174
175$$$$
176