15P2P_DHG_A_126
2  RCSB PDB12061719203D
3Coordinates from PDB:5P2P:A:126 Model:1 without hydrogens
4 28 27  0  0  0  0            999 V2000
5  -20.6290  -23.8870  -16.2040   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -19.8670  -24.0330  -17.5540   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -19.9400  -22.7360  -18.3630   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -21.3630  -22.1700  -18.5120   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -21.5710  -20.7030  -18.2550   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -22.0690  -19.9380  -19.4570   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -22.5060  -18.4340  -19.2250   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -22.1790  -17.9140  -17.8120   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -21.3300  -16.6130  -17.8300   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -21.2120  -16.0290  -16.4080   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -22.5580  -15.8890  -15.8030   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -22.5050  -16.4280  -14.4610   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -21.8250  -24.2650  -15.9750   O 0  0  0  0  0  0  0  0  0  0  0  0
18  -19.8250  -23.2640  -15.2310   N 0  0  0  0  0  0  0  0  0  0  0  0
19  -19.3900  -23.8400  -12.8630   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -20.3070  -23.0010  -13.8400   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -20.3100  -21.4750  -13.6820   C 0  0  0  0  0  0  0  0  0  0  0  0
22  -21.5680  -20.8450  -14.2490   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -22.7010  -20.9310  -13.2480   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -23.9560  -20.5620  -13.9040   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -21.5960  -25.0230  -10.1050   O 0  0  0  0  0  0  0  0  0  0  0  0
26  -22.0560  -25.5660  -12.5570   O 0  0  0  0  0  0  0  0  0  0  0  0
27  -20.1260  -23.9940  -11.7880   O 0  0  0  0  0  0  0  0  0  0  0  0
28  -21.0880  -25.1970  -11.4870   P 0  0  0  0  0  0  0  0  0  0  0  0
29  -19.9720  -26.2280  -11.2750   O 0  0  0  0  0  0  0  0  0  0  0  0
30  -19.2200  -26.2100  -10.1400   C 0  0  0  0  0  0  0  0  0  0  0  0
31  -18.9920  -27.5500   -9.5420   C 0  0  0  0  0  0  0  0  0  0  0  0
32  -18.0830  -28.2230  -10.3090   O 0  0  0  0  0  0  0  0  0  0  0  0
33  1  2  1  0  0  0  0
34  1 13  2  0  0  0  0
35  1 14  1  0  0  0  0
36  2  3  1  0  0  0  0
37  3  4  1  0  0  0  0
38  4  5  1  0  0  0  0
39  5  6  1  0  0  0  0
40  6  7  1  0  0  0  0
41  7  8  1  0  0  0  0
42  8  9  1  0  0  0  0
43  9 10  1  0  0  0  0
44 10 11  1  0  0  0  0
45 11 12  1  0  0  0  0
46 14 16  1  0  0  0  0
47 15 16  1  0  0  0  0
48 15 23  1  0  0  0  0
49 16 17  1  0  0  0  0
50 17 18  1  0  0  0  0
51 18 19  1  0  0  0  0
52 19 20  1  0  0  0  0
53 21 24  2  0  0  0  0
54 22 24  1  0  0  0  0
55 23 24  1  0  0  0  0
56 24 25  1  0  0  0  0
57 25 26  1  0  0  0  0
58 26 27  1  0  0  0  0
59 27 28  1  0  0  0  0
60A    1
61C1
62A    2
63C2
64A    3
65C3
66A    4
67C4
68A    5
69C5
70A    6
71C6
72A    7
73C7
74A    8
75C8
76A    9
77C9
78A   10
79C10
80A   11
81C11
82A   12
83C12
84A   13
85O1
86A   14
87N
88A   15
89CH1
90A   16
91CH2
92A   17
93CH3
94A   18
95CH4
96A   19
97CH5
98A   20
99CH6
100A   21
101O1P
102A   22
103O2P
104A   23
105O3P
106A   24
107P
108A   25
109OG1
110A   26
111CG1
112A   27
113CG2
114A   28
115OG2
116M  END
117>  <InstanceId>
1185P2P_DHG_A_126
119
120>  <ChemCompId>
121DHG
122
123>  <PdbId>
1245P2P
125
126>  <ChainId>
127A
128
129>  <ResidueNumber>
130126
131
132>  <InsertionCode>
133
134
135>  <Model>
1361
137
138>  <AltIds>
139
140
141>  <MissingHeavyAtoms>
1420
143
144>  <ObservedFormula>
145C20 N O6 P
146
147>  <Name>
148PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
149
150>  <SystematicName>
151[(2R)-2-(dodecanoylamino)hexyl] 2-hydroxyethyl hydrogen phosphate
152
153>  <Synonyms>
154
155
156>  <Type>
157NON-POLYMER
158
159>  <Formula>
160C20 H42 N O6 P
161
162>  <MolecularWeight>
163423.524
164
165>  <ModifiedDate>
1662011-06-04
167
168>  <Parent>
169
170
171>  <OneLetterCode>
172
173
174>  <SubcomponentList>
175
176
177>  <AmbiguousFlag>
178N
179
180>  <InChI>
181InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
182
183>  <InChIKey>
184SLLQAGCLXXPCKZ-LJQANCHMSA-N
185
186>  <SMILES>
187CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO
188
189$$$$
190