15JBI_6J8_A_501
2  RCSB PDB12061718243D
3Coordinates from PDB:5JBI:A:501 Model:1 without hydrogens
4 23 23  0  0  0  0            999 V2000
5   -0.0070   14.2650   21.6960   C 0  0  0  0  0  0  0  0  0  0  0  0
6    0.9780   14.0890   20.5350   C 0  0  0  0  0  0  0  0  0  0  0  0
7    2.2270   13.2920   20.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
8    3.4680   13.9090   20.3460   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -2.1190   15.8760   22.2260   O 0  0  0  0  0  0  0  0  0  0  0  0
10    0.1190   16.8840   22.4090   O 0  0  0  0  0  0  0  0  0  0  0  0
11    3.4430   12.1830   18.5350   C 0  0  0  0  0  0  0  0  0  0  0  0
12    0.2830   13.4160   19.3140   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -0.1900   11.9710   19.6080   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -0.8220   11.3650   18.3340   C 0  0  0  0  0  0  0  0  0  0  0  0
15    0.2540   11.0220   17.3160   C 0  0  0  0  0  0  0  0  0  0  0  0
16    1.0680    9.9260   17.5190   C 0  0  0  0  0  0  0  0  0  0  0  0
17    0.4210   11.8120   16.1800   C 0  0  0  0  0  0  0  0  0  0  0  0
18    3.7790   11.0010   13.6410   C 0  0  0  0  0  0  0  0  0  0  0  0
19    3.9500   14.9070   20.8650   O 0  0  0  0  0  0  0  0  0  0  0  0
20    4.0010   13.3990   19.1900   N 0  0  0  0  0  0  0  0  0  0  0  0
21    5.1190   14.0290   18.6170   O 0  0  0  0  0  0  0  0  0  0  0  0
22   -0.7360   15.9280   21.6250   P 0  0  0  0  0  0  0  0  0  0  0  0
23   -0.8330   16.3810   20.2070   O 0  0  0  0  0  0  0  0  0  0  0  0
24    2.0500    9.6030   16.5980   C 0  0  0  0  0  0  0  0  0  0  0  0
25    2.2380   10.3880   15.4710   C 0  0  0  0  0  0  0  0  0  0  0  0
26    3.2150   10.0350   14.5530   O 0  0  0  0  0  0  0  0  0  0  0  0
27    1.4060   11.4970   15.2550   C 0  0  0  0  0  0  0  0  0  0  0  0
28 14 22  1  0  0  0  0
29 22 21  1  0  0  0  0
30 23 21  2  0  0  0  0
31 23 13  1  0  0  0  0
32 21 20  1  0  0  0  0
33 13 11  2  0  0  0  0
34 20 12  2  0  0  0  0
35 11 12  1  0  0  0  0
36 11 10  1  0  0  0  0
37 10  9  1  0  0  0  0
38  7 16  1  0  0  0  0
39 17 16  1  0  0  0  0
40 16  4  1  0  0  0  0
41  8  9  1  0  0  0  0
42  8  2  1  0  0  0  0
43 19 18  2  0  0  0  0
44  4 15  2  0  0  0  0
45  4  3  1  0  0  0  0
46  2  3  1  0  0  0  0
47  2  1  1  0  0  0  0
48 18  1  1  0  0  0  0
49 18  5  1  0  0  0  0
50 18  6  1  0  0  0  0
51A    1
52C1
53A    2
54C2
55A    3
56C3
57A    4
58C4
59A    5
60O6
61A    6
62O7
63A    7
64C11
65A    8
66C13
67A    9
68C14
69A   10
70C15
71A   11
72C16
73A   12
74C17
75A   13
76C18
77A   14
78C23
79A   15
80O12
81A   16
82N9
83A   17
84O10
85A   18
86P5
87A   19
88O8
89A   20
90C19
91A   21
92C21
93A   22
94O22
95A   23
96C20
97M  END
98>  <InstanceId>
995JBI_6J8_A_501
100
101>  <ChemCompId>
1026J8
103
104>  <PdbId>
1055JBI
106
107>  <ChainId>
108A
109
110>  <ResidueNumber>
111501
112
113>  <InsertionCode>
114
115
116>  <Model>
1171
118
119>  <AltIds>
120
121
122>  <MissingHeavyAtoms>
1230
124
125>  <ObservedFormula>
126C15 N O6 P
127
128>  <Name>
129[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
130
131>  <SystematicName>
132[(2~{R})-5-(4-methoxyphenyl)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]pentyl]phosphonic acid
133
134>  <Synonyms>
135
136
137>  <Type>
138NON-POLYMER
139
140>  <Formula>
141C15 H24 N O6 P
142
143>  <MolecularWeight>
144345.328
145
146>  <ModifiedDate>
1472016-08-18
148
149>  <Parent>
150
151
152>  <OneLetterCode>
153
154
155>  <SubcomponentList>
156
157
158>  <AmbiguousFlag>
159N
160
161>  <InChI>
162InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)5-3-4-12-6-8-14(22-2)9-7-12/h6-9,13,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1
163
164>  <InChIKey>
165QEUMCKOMQCGMBO-CYBMUJFWSA-N
166
167>  <SMILES>
168CN(C(=O)C[C@@H](CCCc1ccc(cc1)OC)CP(=O)(O)O)O
169
170$$$$
171