13ZT1_OM1_A_1215
2  RCSB PDB12061711323D
3Coordinates from PDB:3ZT1:A:1215 Model:1 without hydrogens
4 33 36  0  0  0  0            999 V2000
5  -11.3470   35.0940    5.8460   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -12.4430   34.7230    5.0920   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -10.2650   35.7270    5.2500   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -12.4470   34.9780    3.7310   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -9.3550   33.1610   -1.4380   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -5.8750   34.4380    1.7680   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -6.7990   36.2310    0.5030   C 0  0  0  0  0  0  0  0  0  0  0  0
12   -9.3180   32.2300   -2.4700   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -5.6950   33.6950    0.6150   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -6.6250   35.5060   -0.6540   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -10.2760   35.9790    3.8840   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -10.5860   31.6370   -0.0180   C 0  0  0  0  0  0  0  0  0  0  0  0
17   -6.4290   35.7020    1.7200   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -11.3740   35.5990    3.1290   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -9.9760   32.8820   -0.2220   C 0  0  0  0  0  0  0  0  0  0  0  0
20   -9.9340   31.0150   -2.2570   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -10.5390   30.7240   -1.0670   C 0  0  0  0  0  0  0  0  0  0  0  0
22   -6.0780   34.2390   -0.5970   C 0  0  0  0  0  0  0  0  0  0  0  0
23   -9.1020   36.6510    3.2680   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -11.2660   31.2650    1.2650   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -10.5350   28.9280   -2.3310   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -5.5900   32.1990   -1.6480   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -6.6280   36.4890    2.9800   C 0  0  0  0  0  0  0  0  0  0  0  0
28  -11.4570   35.8400    1.6540   C 0  0  0  0  0  0  0  0  0  0  0  0
29   -9.9500   33.9800    0.8020   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -7.8860   36.0860    3.5800   N 0  0  0  0  0  0  0  0  0  0  0  0
31  -11.3040   34.5930    0.8470   N 0  3  0  0  0  0  0  0  0  0  0  0
32  -11.2110   30.0470    1.6240   O 0  0  0  0  0  0  0  0  0  0  0  0
33   -9.2340   37.6360    2.5420   O 0  0  0  0  0  0  0  0  0  0  0  0
34  -11.8280   32.1900    1.9190   O 0  0  0  0  0  0  0  0  0  0  0  0
35  -10.0050   29.9760   -3.1650   O 0  0  0  0  0  0  0  0  0  0  0  0
36  -11.0750   29.4530   -1.0910   O 0  0  0  0  0  0  0  0  0  0  0  0
37   -5.9530   33.5750   -1.8080   O 0  0  0  0  0  0  0  0  0  0  0  0
38  1  2  1  0  0  0  0
39  1  3  2  0  0  0  0
40  2  4  2  0  0  0  0
41  3 11  1  0  0  0  0
42  4 14  1  0  0  0  0
43  5  8  1  0  0  0  0
44  5 15  2  0  0  0  0
45  6  9  1  0  0  0  0
46  6 13  2  0  0  0  0
47  7 10  2  0  0  0  0
48  7 13  1  0  0  0  0
49  8 16  2  0  0  0  0
50  9 18  2  0  0  0  0
51 10 18  1  0  0  0  0
52 11 14  2  0  0  0  0
53 11 19  1  0  0  0  0
54 12 15  1  0  0  0  0
55 12 17  2  0  0  0  0
56 12 20  1  0  0  0  0
57 13 23  1  0  0  0  0
58 14 24  1  0  0  0  0
59 15 25  1  0  0  0  0
60 16 17  1  0  0  0  0
61 16 31  1  0  0  0  0
62 17 32  1  0  0  0  0
63 18 33  1  0  0  0  0
64 19 26  1  0  0  0  0
65 19 29  2  0  0  0  0
66 20 28  1  0  0  0  0
67 20 30  2  0  0  0  0
68 21 31  1  0  0  0  0
69 21 32  1  0  0  0  0
70 22 33  1  0  0  0  0
71 23 26  1  0  0  0  0
72 24 27  1  0  0  0  0
73 25 27  1  0  0  0  0
74M  CHG  1  27   1
75A    1
76C15
77A    2
78C16
79A    3
80C14
81A    4
82C17
83A    5
84C23
85A    6
86C6
87A    7
88C10
89A    8
90C24
91A    9
92C7
93A   10
94C9
95A   11
96C13
97A   12
98C30
99A   13
100C5
101A   14
102C18
103A   15
104C22
105A   16
106C25
107A   17
108C29
109A   18
110C8
111A   19
112C2
113A   20
114C31
115A   21
116C27
117A   22
118C12
119A   23
120C4
121A   24
122C19
123A   25
124C21
125A   26
126N3
127A   27
128N20
129A   28
130O33
131A   29
132O1
133A   30
134O32
135A   31
136O26
137A   32
138O28
139A   33
140O11
141M  END
142>  <InstanceId>
1433ZT1_OM1_A_1215
144
145>  <ChemCompId>
146OM1
147
148>  <PdbId>
1493ZT1
150
151>  <ChainId>
152A
153
154>  <ResidueNumber>
1551215
156
157>  <InsertionCode>
158
159
160>  <Model>
1611
162
163>  <AltIds>
164
165
166>  <MissingHeavyAtoms>
1670
168
169>  <ObservedFormula>
170C25 N2 O6
171
172>  <Name>
173(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM
174
175>  <SystematicName>
176(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]azanium
177
178>  <Synonyms>
179
180
181>  <Type>
182NON-POLYMER
183
184>  <Formula>
185C25 H25 N2 O6
186
187>  <MolecularWeight>
188449.476
189
190>  <ModifiedDate>
1912014-09-05
192
193>  <Parent>
194
195
196>  <OneLetterCode>
197
198
199>  <SubcomponentList>
200
201
202>  <AmbiguousFlag>
203N
204
205>  <InChI>
206InChI=1S/C25H24N2O6/c1-31-19-9-6-16(7-10-19)12-27-24(28)20-5-3-2-4-17(20)13-26-14-18-8-11-21-23(33-15-32-21)22(18)25(29)30/h2-11,26H,12-15H2,1H3,(H,27,28)(H,29,30)/p+1
207
208>  <InChIKey>
209KFDRXOMFDTWNBI-UHFFFAOYSA-O
210
211>  <SMILES>
212COc1ccc(cc1)CNC(=O)c2ccccc2C[NH2+]Cc3ccc4c(c3C(=O)O)OCO4
213
214$$$$
215