13QH1_NX6_A_999
2  RCSB PDB12061710253D
3Coordinates from PDB:3QH1:A:999 Model:1 without hydrogens
4 19 19  0  0  0  0            999 V2000
5  -10.8120  -38.5290   -6.0220   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -11.3650  -40.1740   -4.3090   N 0  0  0  0  0  0  0  0  0  0  0  0
7   -9.9960  -38.1670   -6.8480   O 0  0  0  0  0  0  0  0  0  0  0  0
8  -10.5580  -40.3420   -3.2980   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -9.3430  -40.4260   -3.3090   O 0  0  0  0  0  0  0  0  0  0  0  0
10  -10.6310  -40.1150   -0.8170   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -11.3150  -40.4050   -2.1100   O 0  0  0  0  0  0  0  0  0  0  0  0
12   -9.9790  -38.7370   -0.7850   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -8.9620  -38.4950    0.0990   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -8.3120  -37.2600    0.1380   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -8.7470  -36.2620   -0.7090   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -9.7920  -36.4960   -1.5890   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -10.4120  -37.7350   -1.6270   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -10.8810  -39.9860   -5.6450   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -11.8260  -40.6590   -6.6040   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -11.5730  -42.1700   -6.7390   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -10.3840  -42.6750   -6.6730   O 0  0  0  0  0  0  0  0  0  0  0  0
22  -12.6590  -42.8280   -6.9360   O 0  0  0  0  0  0  0  0  0  0  0  0
23  -11.5510  -37.6890   -5.4870   O 0  0  0  0  0  0  0  0  0  0  0  0
24  3  1  2  0  0  0  0
25  1 14  1  0  0  0  0
26  1 19  1  0  0  0  0
27 14  2  1  0  0  0  0
28  2  4  1  0  0  0  0
29  5  4  2  0  0  0  0
30  4  7  1  0  0  0  0
31  7  6  1  0  0  0  0
32  6  8  1  0  0  0  0
33 13  8  2  0  0  0  0
34  8  9  1  0  0  0  0
35  9 10  2  0  0  0  0
36 11 10  1  0  0  0  0
37 12 11  2  0  0  0  0
38 13 12  1  0  0  0  0
39 15 14  1  0  0  0  0
40 16 15  1  0  0  0  0
41 18 16  2  0  0  0  0
42 16 17  1  0  0  0  0
43A    1
44C
45A    2
46N
47A    3
48O
49A    4
50C1
51A    5
52O1
53A    6
54C2
55A    7
56O2
57A    8
58C3
59A    9
60C4
61A   10
62C5
63A   11
64C6
65A   12
66C7
67A   13
68C8
69A   14
70CA
71A   15
72CB
73A   16
74CG
75A   17
76OD1
77A   18
78OD2
79A   19
80OXT
81M  END
82>  <InstanceId>
833QH1_NX6_A_999
84
85>  <ChemCompId>
86NX6
87
88>  <PdbId>
893QH1
90
91>  <ChainId>
92A
93
94>  <ResidueNumber>
95999
96
97>  <InsertionCode>
98
99
100>  <Model>
1011
102
103>  <AltIds>
104
105
106>  <MissingHeavyAtoms>
1070
108
109>  <ObservedFormula>
110C12 N O6
111
112>  <Name>
113N-[(benzyloxy)carbonyl]-L-aspartic acid
114
115>  <SystematicName>
116(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid
117
118>  <Synonyms>
119
120
121>  <Type>
122NON-POLYMER
123
124>  <Formula>
125C12 H13 N O6
126
127>  <MolecularWeight>
128267.235
129
130>  <ModifiedDate>
1312014-09-02
132
133>  <Parent>
134
135
136>  <OneLetterCode>
137
138
139>  <SubcomponentList>
140
141
142>  <AmbiguousFlag>
143N
144
145>  <InChI>
146InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
147
148>  <InChIKey>
149XYXYXSKSTZAEJW-VIFPVBQESA-N
150
151>  <SMILES>
152c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O
153
154$$$$
155