13NY8_JRZ_A_1203
2  RCSB PDB12061709593D
3Coordinates from PDB:3NY8:A:1203 Model:1 without hydrogens
4 20 21  0  0  0  0            999 V2000
5    1.2850    0.3310   51.5360   C 0  0  0  0  0  0  0  0  0  0  0  0
6    3.4010    8.2360   53.1020   N 0  0  0  0  0  0  0  0  0  0  0  0
7    3.1040    4.7170   50.4780   O 0  0  0  0  0  0  0  0  0  0  0  0
8    1.8300    1.0520   52.7400   C 0  0  0  0  0  0  0  0  0  0  0  0
9    3.5170    8.3590   50.4050   O 0  0  0  0  0  0  0  0  0  0  0  0
10    2.7620    2.1350   52.2400   C 0  0  0  0  0  0  0  0  0  0  0  0
11    2.1230    2.4980   50.8760   C 0  0  0  0  0  0  0  0  0  0  0  0
12    1.2740    1.4540   50.4820   C 0  0  0  0  0  0  0  0  0  0  0  0
13    0.5450    1.5650   49.3050   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -0.4000    0.4450   48.8930   C 0  0  0  0  0  0  0  0  0  0  0  0
15    0.6590    2.6950   48.5030   C 0  0  0  0  0  0  0  0  0  0  0  0
16    1.4930    3.7430   48.8900   C 0  0  0  0  0  0  0  0  0  0  0  0
17    2.2150    3.6580   50.0900   C 0  0  0  0  0  0  0  0  0  0  0  0
18    2.9490    6.0530   49.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
19    3.6180    7.0650   50.9570   C 0  0  0  0  0  0  0  0  0  0  0  0
20    2.9860    7.0360   52.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
21    1.4650    7.0340   52.3050   C 0  0  0  0  0  0  0  0  0  0  0  0
22    3.4000    8.0860   54.5460   C 0  0  0  0  0  0  0  0  0  0  0  0
23    4.6070    8.8140   55.1190   C 0  0  0  0  0  0  0  0  0  0  0  0
24    2.1430    8.7230   55.1300   C 0  0  0  0  0  0  0  0  0  0  0  0
25  1  4  1  0  0  0  0
26  1  8  1  0  0  0  0
27  2 16  1  0  0  0  0
28  2 18  1  0  0  0  0
29  3 13  1  0  0  0  0
30  3 14  1  0  0  0  0
31  4  6  1  0  0  0  0
32  5 15  1  0  0  0  0
33  6  7  1  0  0  0  0
34  7  8  2  0  0  0  0
35  7 13  1  0  0  0  0
36  8  9  1  0  0  0  0
37  9 10  1  0  0  0  0
38  9 11  2  0  0  0  0
39 11 12  1  0  0  0  0
40 12 13  2  0  0  0  0
41 14 15  1  0  0  0  0
42 15 16  1  0  0  0  0
43 16 17  1  0  0  0  0
44 18 19  1  0  0  0  0
45 18 20  1  0  0  0  0
46A    1
47C1
48A    2
49N1
50A    3
51O1
52A    4
53C2
54A    5
55O2
56A    6
57C3
58A    7
59C4
60A    8
61C5
62A    9
63C6
64A   10
65C7
66A   11
67C8
68A   12
69C9
70A   13
71C10
72A   14
73C11
74A   15
75C12
76A   16
77C13
78A   17
79C14
80A   18
81C15
82A   19
83C16
84A   20
85C17
86M  END
87>  <InstanceId>
883NY8_JRZ_A_1203
89
90>  <ChemCompId>
91JRZ
92
93>  <PdbId>
943NY8
95
96>  <ChainId>
97A
98
99>  <ResidueNumber>
1001203
101
102>  <InsertionCode>
103
104
105>  <Model>
1061
107
108>  <AltIds>
109
110
111>  <MissingHeavyAtoms>
1120
113
114>  <ObservedFormula>
115C17 N O2
116
117>  <Name>
118(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
119
120>  <SystematicName>
121(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
122
123>  <Synonyms>
124
125
126>  <Type>
127NON-POLYMER
128
129>  <Formula>
130C17 H27 N O2
131
132>  <MolecularWeight>
133277.402
134
135>  <ModifiedDate>
1362011-06-04
137
138>  <Parent>
139
140
141>  <OneLetterCode>
142
143
144>  <SubcomponentList>
145
146
147>  <AmbiguousFlag>
148N
149
150>  <InChI>
151InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1
152
153>  <InChIKey>
154VFIDUCMKNJIJTO-XJKSGUPXSA-N
155
156>  <SMILES>
157Cc1ccc(c2c1CCC2)OC[C@H]([C@H](C)NC(C)C)O
158
159$$$$
160