14I1R_LZU_A_801
2  RCSB PDB12061712563D
3Coordinates from PDB:4I1R:A:801 Model:1 without hydrogens
4 25 28  0  0  0  0            999 V2000
5  -28.9170  -13.1650   23.9130   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -29.9090  -19.8230   21.3180   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -27.5770  -12.1240   17.7870   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -26.1820  -11.9450   17.6790   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -32.6390  -13.2430   21.8850   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -32.2090  -12.3470   22.9850   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -31.5610  -13.8190   21.0570   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -28.0530  -13.3290   18.3290   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -25.2980  -12.9410   18.0650   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -25.7950  -19.1670   20.5200   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -25.0050  -18.0850   20.1230   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -29.2510  -14.6600   20.9990   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -31.0580  -12.9110   23.7670   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -29.2080  -15.4370   19.6170   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -27.8300  -17.8570   20.1300   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -30.4000  -14.3770   21.8570   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -27.2120  -19.0750   20.5060   C 0  0  0  0  0  0  0  0  0  0  0  0
22  -27.1440  -14.3480   18.7690   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -27.0370  -16.7180   19.7330   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -25.7920  -14.1850   18.6650   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -25.6770  -16.8210   19.7510   C 0  0  0  0  0  0  0  0  0  0  0  0
26  -29.9790  -13.4090   22.9020   N 0  0  0  0  0  0  0  0  0  0  0  0
27  -27.7510  -15.5700   19.2230   N 0  0  0  0  0  0  0  0  0  0  0  0
28  -28.2720  -20.4300   20.9920   S 0  0  0  0  0  0  0  0  0  0  0  0
29  -24.7670  -15.3730   19.4760   S 0  0  0  0  0  0  0  0  0  0  0  0
30  4  3  2  0  0  0  0
31  4  9  1  0  0  0  0
32  3  8  1  0  0  0  0
33  9 20  2  0  0  0  0
34  8 18  2  0  0  0  0
35 20 18  1  0  0  0  0
36 20 25  1  0  0  0  0
37 18 23  1  0  0  0  0
38 23 14  1  0  0  0  0
39 23 19  1  0  0  0  0
40 25 21  1  0  0  0  0
41 14 12  1  0  0  0  0
42 19 21  2  0  0  0  0
43 19 15  1  0  0  0  0
44 21 11  1  0  0  0  0
45 11 10  2  0  0  0  0
46 15 17  2  0  0  0  0
47 17 10  1  0  0  0  0
48 17 24  1  0  0  0  0
49 24  2  1  0  0  0  0
50 12 16  1  0  0  0  0
51  7 16  1  0  0  0  0
52  7  5  1  0  0  0  0
53 16 22  1  0  0  0  0
54  5  6  1  0  0  0  0
55 22 13  1  0  0  0  0
56 22  1  1  0  0  0  0
57  6 13  1  0  0  0  0
58A    1
59CAA
60A    2
61CAB
62A    3
63CAC
64A    4
65CAD
66A    5
67CAE
68A    6
69CAF
70A    7
71CAG
72A    8
73CAH
74A    9
75CAI
76A   10
77CAJ
78A   11
79CAK
80A   12
81CAL
82A   13
83CAM
84A   14
85CAN
86A   15
87CAO
88A   16
89CAP
90A   17
91CAQ
92A   18
93CAR
94A   19
95CAS
96A   20
97CAT
98A   21
99CAU
100A   22
101NAV
102A   23
103NAW
104A   24
105SAX
106A   25
107SAY
108M  END
109>  <InstanceId>
1104I1R_LZU_A_801
111
112>  <ChemCompId>
113LZU
114
115>  <PdbId>
1164I1R
117
118>  <ChainId>
119A
120
121>  <ResidueNumber>
122801
123
124>  <InsertionCode>
125
126
127>  <Model>
1281
129
130>  <AltIds>
131
132
133>  <MissingHeavyAtoms>
1340
135
136>  <ObservedFormula>
137C21 N2 S2
138
139>  <Name>
14010-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
141
142>  <SystematicName>
14310-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanyl-phenothiazine
144
145>  <Synonyms>
146Thioridazine
147
148>  <Type>
149NON-POLYMER
150
151>  <Formula>
152C21 H26 N2 S2
153
154>  <MolecularWeight>
155370.575
156
157>  <ModifiedDate>
1582013-08-23
159
160>  <Parent>
161
162
163>  <OneLetterCode>
164
165
166>  <SubcomponentList>
167
168
169>  <AmbiguousFlag>
170N
171
172>  <InChI>
173InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
174
175>  <InChIKey>
176KLBQZWRITKRQQV-INIZCTEOSA-N
177
178>  <SMILES>
179CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC
180
181$$$$
182