12QHW_PZZ_A_134
2  RCSB PDB12061706483D
3Coordinates from PDB:2QHW:A:134 Model:1 without hydrogens
4 17 18  0  0  0  0            999 V2000
5   20.0750    4.9340    9.3300   C 0  0  0  0  0  0  0  0  0  0  0  0
6   20.3450    5.9630   10.2390   C 0  0  0  0  0  0  0  0  0  0  0  0
7   20.9240    4.9570    8.2620   N 0  0  0  0  0  0  0  0  0  0  0  0
8   22.2800    7.7940    9.9910   C 0  0  0  0  0  0  0  0  0  0  0  0
9   23.3270    8.2200    9.1590   C 0  0  0  0  0  0  0  0  0  0  0  0
10   23.6480    7.5870    7.9520   C 0  0  0  0  0  0  0  0  0  0  0  0
11   22.9310    6.4760    7.5260   C 0  0  0  0  0  0  0  0  0  0  0  0
12   21.5120    6.6900    9.6410   C 0  0  0  0  0  0  0  0  0  0  0  0
13   21.8100    5.9760    8.3740   C 0  0  0  0  0  0  0  0  0  0  0  0
14   19.6150    6.2800   11.5370   C 0  0  0  0  0  0  0  0  0  0  0  0
15   18.7060    5.2250   12.0040   N 0  0  0  0  0  0  0  0  0  0  0  0
16   18.4440    4.0230   11.2230   C 0  0  0  0  0  0  0  0  0  0  0  0
17   18.0190    5.3700   13.2910   C 0  0  0  0  0  0  0  0  0  0  0  0
18   23.2930    5.7970    6.2230   C 0  0  0  0  0  0  0  0  0  0  0  0
19   24.0530    6.7850    5.3450   C 0  0  0  0  0  0  0  0  0  0  0  0
20   25.3030    6.1160    4.7860   C 0  0  0  0  0  0  0  0  0  0  0  0
21   25.2990    6.0900    3.3540   O 0  0  0  0  0  0  0  0  0  0  0  0
22  1  3  1  0  0  0  0
23  1  2  2  0  0  0  0
24  2  8  1  0  0  0  0
25  2 10  1  0  0  0  0
26  3  9  1  0  0  0  0
27  4  5  2  0  0  0  0
28  4  8  1  0  0  0  0
29  5  6  1  0  0  0  0
30  6  7  2  0  0  0  0
31  7 14  1  0  0  0  0
32  7  9  1  0  0  0  0
33  8  9  2  0  0  0  0
34 10 11  1  0  0  0  0
35 11 12  1  0  0  0  0
36 11 13  1  0  0  0  0
37 14 15  1  0  0  0  0
38 15 16  1  0  0  0  0
39 16 17  1  0  0  0  0
40A    1
41C2
42A    2
43C3
44A    3
45N1
46A    4
47C4
48A    5
49C5
50A    6
51C6
52A    7
53C7
54A    8
55C8
56A    9
57C9
58A   10
59C10
60A   11
61N11
62A   12
63C12
64A   13
65C13
66A   14
67C14
68A   15
69C15
70A   16
71C16
72A   17
73O17
74M  END
75>  <InstanceId>
762QHW_PZZ_A_134
77
78>  <ChemCompId>
79PZZ
80
81>  <PdbId>
822QHW
83
84>  <ChainId>
85A
86
87>  <ResidueNumber>
88134
89
90>  <InsertionCode>
91
92
93>  <Model>
941
95
96>  <AltIds>
97
98
99>  <MissingHeavyAtoms>
1000
101
102>  <ObservedFormula>
103C14 N2 O
104
105>  <Name>
1063-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
107
108>  <SystematicName>
1093-[3-(dimethylaminomethyl)-1H-indol-7-yl]propan-1-ol
110
111>  <Synonyms>
112
113
114>  <Type>
115NON-POLYMER
116
117>  <Formula>
118C14 H20 N2 O
119
120>  <MolecularWeight>
121232.321
122
123>  <ModifiedDate>
1242011-06-04
125
126>  <Parent>
127
128
129>  <OneLetterCode>
130
131
132>  <SubcomponentList>
133
134
135>  <AmbiguousFlag>
136
137
138>  <InChI>
139InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
140
141>  <InChIKey>
142KKQDXWHOFSMCSA-UHFFFAOYSA-N
143
144>  <SMILES>
145CN(C)Cc1c[nH]c2c1cccc2CCCO
146
147$$$$
148