13KFJ_YEN_A_1
2  RCSB PDB12061709253D
3Coordinates from PDB:3KFJ:A:1 Model:1 without hydrogens
4 38 38  0  0  0  0            999 V2000
5    8.3790  -11.0000    2.5860   C 0  0  0  0  0  0  0  0  0  0  0  0
6    8.9550  -11.2940    3.8160   C 0  0  0  0  0  0  0  0  0  0  0  0
7   10.2710  -10.9360    4.0870   C 0  0  0  0  0  0  0  0  0  0  0  0
8   11.0150  -10.2880    3.1050   C 0  0  0  0  0  0  0  0  0  0  0  0
9   10.4390   -9.9900    1.8730   C 0  0  0  0  0  0  0  0  0  0  0  0
10    9.1180  -10.3380    1.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
11   10.7490  -11.1920    5.3360   O 0  0  0  0  0  0  0  0  0  0  0  0
12   12.2560  -10.7040    5.6270   P 0  0  0  0  0  0  0  0  0  0  0  0
13   12.3490   -9.1370    5.2710   O 0  0  0  0  0  0  0  0  0  0  0  0
14   12.4060  -10.7900    7.2280   O 0  0  0  0  0  0  0  0  0  0  0  0
15   13.2890  -11.5130    4.9430   O 0  0  0  0  0  0  0  0  0  0  0  0
16    8.4240   -9.9030    0.3180   C 0  0  0  0  0  0  0  0  0  0  0  0
17    8.1320   -8.4020    0.3740   C 0  0  0  0  0  0  0  0  0  0  0  0
18    7.2970   -7.9580   -0.8310   C 0  0  0  0  0  0  0  0  0  0  0  0
19    6.1160   -8.2830   -0.9410   O 0  0  0  0  0  0  0  0  0  0  0  0
20    7.3650   -8.0810    1.6590   C 0  0  0  0  0  0  0  0  0  0  0  0
21    7.7030   -6.6700    2.1450   C 0  0  0  0  0  0  0  0  0  0  0  0
22    6.7060   -5.7900    2.0980   N 0  0  0  0  0  0  0  0  0  0  0  0
23    6.9990   -4.4340    2.5850   C 0  0  0  0  0  0  0  0  0  0  0  0
24    8.8350   -6.4030    2.5440   O 0  0  0  0  0  0  0  0  0  0  0  0
25    7.9410   -7.2070   -1.7200   N 0  0  0  0  0  0  0  0  0  0  0  0
26    7.2910   -6.6670   -2.9230   C 0  0  0  0  0  0  0  0  0  0  0  0
27    6.7350   -7.7770   -3.8200   C 0  0  0  0  0  0  0  0  0  0  0  0
28    5.7480   -7.5750   -4.5250   O 0  0  0  0  0  0  0  0  0  0  0  0
29    8.2920   -5.8260   -3.7180   C 0  0  0  0  0  0  0  0  0  0  0  0
30    8.8490   -4.6650   -2.8910   C 0  0  0  0  0  0  0  0  0  0  0  0
31    7.7660   -3.6410   -2.5440   C 0  0  0  0  0  0  0  0  0  0  0  0
32    6.9650   -3.3270   -3.4500   O 0  0  0  0  0  0  0  0  0  0  0  0
33    7.7710   -3.1860   -1.3790   O 0  0  0  0  0  0  0  0  0  0  0  0
34    7.3850   -8.9380   -3.7880   N 0  0  0  0  0  0  0  0  0  0  0  0
35    6.9420  -10.0710   -4.6130   C 0  0  0  0  0  0  0  0  0  0  0  0
36    6.2220  -11.1090   -3.7500   C 0  0  0  0  0  0  0  0  0  0  0  0
37    6.1670  -12.2890   -4.0930   O 0  0  0  0  0  0  0  0  0  0  0  0
38    8.1400  -10.7100   -5.3200   C 0  0  0  0  0  0  0  0  0  0  0  0
39    9.1660  -11.2480   -4.3210   C 0  0  0  0  0  0  0  0  0  0  0  0
40    9.2470  -10.7850   -3.1850   O 0  0  0  0  0  0  0  0  0  0  0  0
41    9.9350  -12.2320   -4.7790   N 0  0  0  0  0  0  0  0  0  0  0  0
42    5.6690  -10.6320   -2.6390   N 0  0  0  0  0  0  0  0  0  0  0  0
43  1  2  1  0  0  0  0
44  1  6  2  0  0  0  0
45  2  3  2  0  0  0  0
46  3  4  1  0  0  0  0
47  3  7  1  0  0  0  0
48  4  5  2  0  0  0  0
49  5  6  1  0  0  0  0
50  6 12  1  0  0  0  0
51  7  8  1  0  0  0  0
52  8  9  1  0  0  0  0
53  8 10  2  0  0  0  0
54  8 11  1  0  0  0  0
55 12 13  1  0  0  0  0
56 13 14  1  0  0  0  0
57 13 16  1  0  0  0  0
58 14 15  2  0  0  0  0
59 14 21  1  0  0  0  0
60 16 17  1  0  0  0  0
61 17 18  1  0  0  0  0
62 17 20  2  0  0  0  0
63 18 19  1  0  0  0  0
64 21 22  1  0  0  0  0
65 22 23  1  0  0  0  0
66 22 25  1  0  0  0  0
67 23 24  2  0  0  0  0
68 23 30  1  0  0  0  0
69 25 26  1  0  0  0  0
70 26 27  1  0  0  0  0
71 27 28  2  0  0  0  0
72 27 29  1  0  0  0  0
73 30 31  1  0  0  0  0
74 31 32  1  0  0  0  0
75 31 34  1  0  0  0  0
76 32 33  2  0  0  0  0
77 32 38  1  0  0  0  0
78 34 35  1  0  0  0  0
79 35 36  2  0  0  0  0
80 35 37  1  0  0  0  0
81A    1
82C1
83A    2
84C2
85A    3
86C3
87A    4
88C4
89A    5
90C5
91A    6
92C6
93A    7
94O1
95A    8
96P1
97A    9
98O2
99A   10
100O3
101A   11
102O4
103A   12
104C7
105A   13
106C8
107A   14
108C9
109A   15
110O5
111A   16
112C10
113A   17
114C11
115A   18
116N1
117A   19
118C12
119A   20
120O7
121A   21
122N2
123A   22
124C13
125A   23
126C14
127A   24
128O8
129A   25
130C15
131A   26
132C16
133A   27
134C17
135A   28
136O9
137A   29
138O10
139A   30
140N3
141A   31
142C18
143A   32
144C19
145A   33
146O12
147A   34
148C20
149A   35
150C21
151A   36
152O13
153A   37
154N4
155A   38
156N5
157M  END
158>  <InstanceId>
1593KFJ_YEN_A_1
160
161>  <ChemCompId>
162YEN
163
164>  <PdbId>
1653KFJ
166
167>  <ChainId>
168A
169
170>  <ResidueNumber>
1711
172
173>  <InsertionCode>
174
175
176>  <Model>
1771
178
179>  <AltIds>
180
181
182>  <MissingHeavyAtoms>
1830
184
185>  <ObservedFormula>
186C21 N5 O11 P
187
188>  <Name>
189N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
190
191>  <SystematicName>
192(4S)-5-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-4-[[(2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoyl]amino]-5-oxo-pentanoic acid
193
194>  <Synonyms>
195
196
197>  <Type>
198peptide-like
199
200>  <Formula>
201C21 H30 N5 O11 P
202
203>  <MolecularWeight>
204559.464
205
206>  <ModifiedDate>
2072011-06-04
208
209>  <Parent>
210
211
212>  <OneLetterCode>
213
214
215>  <SubcomponentList>
216FY0 GLU ASN NH2
217
218>  <AmbiguousFlag>
219N
220
221>  <InChI>
222InChI=1S/C21H30N5O11P/c1-24-17(28)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)25-14(6-7-18(29)30)21(33)26-15(19(23)31)10-16(22)27/h2-5,12,14-15H,6-10H2,1H3,(H2,22,27)(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,29,30)(H2,34,35,36)/t12-,14-,15-/m0/s1
223
224>  <InChIKey>
225NPYWTYXAKSZNLF-QEJZJMRPSA-N
226
227>  <SMILES>
228CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N
229
230$$$$
231