14MS1_381_A_501
2  RCSB PDB12061713473D
3Coordinates from PDB:4MS1:A:501 Model:1 without hydrogens
4 14 14  0  0  0  0            999 V2000
5  -45.4230   20.1420  -25.8450   O 0  0  0  0  0  0  0  0  0  0  0  0
6  -46.4990   21.1210  -26.0820   P 0  0  0  0  0  0  0  0  0  0  0  0
7  -47.9250   20.2300  -26.8040   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -49.0250   21.1840  -27.2850   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -50.0160   20.4650  -28.1980   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -51.0660   21.3780  -28.6420   N 0  0  0  0  0  0  0  0  0  0  0  0
11  -45.9640   22.2610  -27.0790   O 0  0  0  0  0  0  0  0  0  0  0  0
12  -46.9750   21.9370  -24.5190   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -47.7610   21.0580  -23.5270   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -46.9120   19.9740  -22.8420   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -47.1040   19.8530  -21.3150   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -48.5350   20.0700  -20.7950   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -49.3030   21.2110  -21.4750   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -48.4520   21.9720  -22.5040   C 0  0  0  0  0  0  0  0  0  0  0  0
19  6  5  1  0  0  0  0
20  5  4  1  0  0  0  0
21  4  3  1  0  0  0  0
22  7  2  2  0  0  0  0
23  3  2  1  0  0  0  0
24  2  1  1  0  0  0  0
25  2  8  1  0  0  0  0
26  8  9  1  0  0  0  0
27  9 10  1  0  0  0  0
28  9 14  1  0  0  0  0
29 10 11  1  0  0  0  0
30 14 13  1  0  0  0  0
31 13 12  1  0  0  0  0
32 11 12  1  0  0  0  0
33A    1
34O1
35A    2
36P
37A    3
38C3
39A    4
40C2
41A    5
42C1
43A    6
44N
45A    7
46O2
47A    8
48C4
49A    9
50C5
51A   10
52C10
53A   11
54C9
55A   12
56C8
57A   13
58C7
59A   14
60C6
61M  END
62>  <InstanceId>
634MS1_381_A_501
64
65>  <ChemCompId>
66381
67
68>  <PdbId>
694MS1
70
71>  <ChainId>
72A
73
74>  <ResidueNumber>
75501
76
77>  <InsertionCode>
78
79
80>  <Model>
811
82
83>  <AltIds>
84
85
86>  <MissingHeavyAtoms>
870
88
89>  <ObservedFormula>
90C10 N O2 P
91
92>  <Name>
93(S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
94
95>  <SystematicName>
963-azanylpropyl(cyclohexylmethyl)phosphinic acid
97
98>  <Synonyms>
99CGP 46381
100
101>  <Type>
102NON-POLYMER
103
104>  <Formula>
105C10 H22 N O2 P
106
107>  <MolecularWeight>
108219.261
109
110>  <ModifiedDate>
1112013-12-06
112
113>  <Parent>
114
115
116>  <OneLetterCode>
117
118
119>  <SubcomponentList>
120
121
122>  <AmbiguousFlag>
123N
124
125>  <InChI>
126InChI=1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)
127
128>  <InChIKey>
129XOESDNIUAWGCLU-UHFFFAOYSA-N
130
131>  <SMILES>
132C1CCC(CC1)CP(=O)(CCCN)O
133
134$$$$
135