15SVF_70P_A_502
2  RCSB PDB12061719273D
3Coordinates from PDB:5SVF:A:502 Model:1 without hydrogens
4 24 26  0  0  0  0            999 V2000
5   28.6600   26.4630   29.8250   C 0  0  0  0  0  0  0  0  0  0  0  0
6   29.1360   25.1730   30.1220   C 0  0  0  0  0  0  0  0  0  0  0  0
7   29.1290   24.1770   29.1340   C 0  0  0  0  0  0  0  0  0  0  0  0
8   22.0840   23.0550   29.0340   O 0  0  0  0  0  0  0  0  0  0  0  0
9   21.9710   25.1000   30.0320   O 0  0  0  0  0  0  0  0  0  0  0  0
10   23.6640   28.2190   27.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
11   24.0270   23.3350   27.7830   C 0  0  0  0  0  0  0  0  0  0  0  0
12   22.9240   22.3200   28.1550   C 0  0  0  0  0  0  0  0  0  0  0  0
13   22.4580   24.3370   29.2100   C 0  0  0  0  0  0  0  0  0  0  0  0
14   25.4140   23.0260   28.4100   C 0  0  0  0  0  0  0  0  0  0  0  0
15   25.3670   22.8990   29.9500   C 0  0  0  0  0  0  0  0  0  0  0  0
16   26.0520   21.7800   27.7890   C 0  0  0  0  0  0  0  0  0  0  0  0
17   28.8670   26.2370   25.1560   C 0  0  0  0  0  0  0  0  0  0  0  0
18   28.6550   24.4760   27.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
19   28.2000   25.7760   27.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
20   28.1980   26.7780   28.5320   C 0  0  0  0  0  0  0  0  0  0  0  0
21   27.6980   26.0630   26.1320   C 0  0  0  0  0  0  0  0  0  0  0  0
22   26.7010   27.1210   26.1410   N 0  0  0  0  0  0  0  0  0  0  0  0
23   24.8490   28.2710   26.9000   N 0  0  0  0  0  0  0  0  0  0  0  0
24   25.4870   27.1200   26.7750   C 0  0  0  0  0  0  0  0  0  0  0  0
25   25.0860   25.9510   27.2290   N 0  0  0  0  0  0  0  0  0  0  0  0
26   23.9130   25.8520   27.8560   C 0  0  0  0  0  0  0  0  0  0  0  0
27   23.1310   27.0190   28.0410   C 0  0  0  0  0  0  0  0  0  0  0  0
28   23.4680   24.5840   28.2950   N 0  0  0  0  0  0  0  0  0  0  0  0
29 13 17  1  0  0  0  0
30 17 18  1  0  0  0  0
31 17 15  1  0  0  0  0
32 18 20  1  0  0  0  0
33 20 19  2  0  0  0  0
34 20 21  1  0  0  0  0
35 19  6  1  0  0  0  0
36 21 22  2  0  0  0  0
37  6 23  2  0  0  0  0
38 15 14  2  0  0  0  0
39 15 16  1  0  0  0  0
40  7  8  1  0  0  0  0
41  7 24  1  0  0  0  0
42  7 10  1  0  0  0  0
43 12 10  1  0  0  0  0
44 14  3  1  0  0  0  0
45 22 23  1  0  0  0  0
46 22 24  1  0  0  0  0
47  8  4  1  0  0  0  0
48 24  9  1  0  0  0  0
49 10 11  1  0  0  0  0
50 16  1  2  0  0  0  0
51  4  9  1  0  0  0  0
52  3  2  2  0  0  0  0
53  9  5  2  0  0  0  0
54  1  2  1  0  0  0  0
55A    1
56C1
57A    2
58C2
59A    3
60C3
61A    4
62O1
63A    5
64O2
65A    6
66C11
67A    7
68C12
69A    8
70C13
71A    9
72C14
73A   10
74C15
75A   11
76C16
77A   12
78C17
79A   13
80C18
81A   14
82C4
83A   15
84C5
85A   16
86C6
87A   17
88C7
89A   18
90N1
91A   19
92N2
93A   20
94C8
95A   21
96N3
97A   22
98C9
99A   23
100C10
101A   24
102N4
103M  END
104>  <InstanceId>
1055SVF_70P_A_502
106
107>  <ChemCompId>
10870P
109
110>  <PdbId>
1115SVF
112
113>  <ChainId>
114A
115
116>  <ResidueNumber>
117502
118
119>  <InsertionCode>
120
121
122>  <Model>
1231
124
125>  <AltIds>
126
127
128>  <MissingHeavyAtoms>
1290
130
131>  <ObservedFormula>
132C18 N4 O2
133
134>  <Name>
135(4S)-3-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
136
137>  <SystematicName>
138(4~{S})-3-[2-[[(1~{S})-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
139
140>  <Synonyms>
141
142
143>  <Type>
144NON-POLYMER
145
146>  <Formula>
147C18 H22 N4 O2
148
149>  <MolecularWeight>
150326.393
151
152>  <ModifiedDate>
1532017-02-03
154
155>  <Parent>
156
157
158>  <OneLetterCode>
159
160
161>  <SubcomponentList>
162
163
164>  <AmbiguousFlag>
165N
166
167>  <InChI>
168InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
169
170>  <InChIKey>
171CUTPLPKYQGWUBC-DZGCQCFKSA-N
172
173>  <SMILES>
174C[C@@H](c1ccccc1)Nc2nccc(n2)N3[C@H](COC3=O)C(C)C
175
176$$$$
177