13BFF_SFR_A_301
2  RCSB PDB12061708013D
3Coordinates from PDB:3BFF:A:301 Model:1 without hydrogens
4 19 20  0  0  0  0            999 V2000
5   -0.7510    2.8040   15.7700   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -0.3750    3.5090   14.3900   C 0  0  0  0  0  0  0  0  0  0  0  0
7    0.7700    4.8200   15.6830   N 0  0  0  0  0  0  0  0  0  0  0  0
8    0.9540    4.3820   14.3210   C 0  0  0  0  0  0  0  0  0  0  0  0
9    1.0450    6.2170   15.9140   C 0  0  0  0  0  0  0  0  0  0  0  0
10    1.1500    6.9520   14.7500   C 0  0  0  0  0  0  0  0  0  0  0  0
11    0.9570    5.8800   13.3430   S 0  0  0  0  0  0  0  0  0  0  0  0
12    1.1700    6.7360   17.3240   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -1.9210    2.8840   16.0980   O 0  0  0  0  0  0  0  0  0  0  0  0
14   -0.4260    2.6550   13.0460   C 0  0  0  0  0  0  0  0  0  0  0  0
15    0.2510    1.4220   12.9990   O 0  0  0  0  0  0  0  0  0  0  0  0
16   -0.0690    3.4960   11.7390   C 0  0  0  0  0  0  0  0  0  0  0  0
17    1.3710    8.4320   14.5080   C 0  0  0  0  0  0  0  0  0  0  0  0
18    2.8360    8.7240   14.1160   C 0  0  0  0  0  0  0  0  0  0  0  0
19    2.7030    9.7080   12.9360   C 0  0  0  0  0  0  0  0  0  0  0  0
20    1.3610    9.3300   12.3380   C 0  0  0  0  0  0  0  0  0  0  0  0
21    0.5330    8.9710   13.4540   O 0  0  0  0  0  0  0  0  0  0  0  0
22    1.3730    7.9500   17.5040   O 0  0  0  0  0  0  0  0  0  0  0  0
23    1.1230    5.9210   18.2660   O 0  0  0  0  0  0  0  0  0  0  0  0
24 11 10  1  0  0  0  0
25 12 10  1  0  0  0  0
26 10  2  1  0  0  0  0
27  7  6  1  0  0  0  0
28  7  4  1  0  0  0  0
29 14 13  1  0  0  0  0
30 14 15  1  0  0  0  0
31 13  6  1  0  0  0  0
32 13 17  1  0  0  0  0
33  6  5  2  0  0  0  0
34  2  4  1  0  0  0  0
35  2  1  1  0  0  0  0
36 15 16  1  0  0  0  0
37  4  3  1  0  0  0  0
38 16 17  1  0  0  0  0
39  5  3  1  0  0  0  0
40  5  8  1  0  0  0  0
41  1  9  2  0  0  0  0
42 18  8  2  0  0  0  0
43  8 19  1  0  0  0  0
44A    1
45C7
46A    2
47C6
48A    3
49N4
50A    4
51C5
52A    5
53C3
54A    6
55C2
56A    7
57S1
58A    8
59C31
60A    9
61O71
62A   10
63C61
64A   11
65O62
66A   12
67C62
68A   13
69C14
70A   14
71C15
72A   15
73C16
74A   16
75C17
76A   17
77O18
78A   18
79O32
80A   19
81O31
82M  END
83>  <InstanceId>
843BFF_SFR_A_301
85
86>  <ChemCompId>
87SFR
88
89>  <PdbId>
903BFF
91
92>  <ChainId>
93A
94
95>  <ResidueNumber>
96301
97
98>  <InsertionCode>
99
100
101>  <Model>
1021
103
104>  <AltIds>
105
106
107>  <MissingHeavyAtoms>
1081
109
110>  <ObservedFormula>
111C12 N O5 S
112
113>  <Name>
114(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
115
116>  <SystematicName>
117(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
118
119>  <Synonyms>
120FAROPENEM, unbound, hydrolyzed form
121
122>  <Type>
123NON-POLYMER
124
125>  <Formula>
126C12 H17 N O6 S
127
128>  <MolecularWeight>
129303.331
130
131>  <ModifiedDate>
1322017-04-11
133
134>  <Parent>
135
136
137>  <OneLetterCode>
138
139
140>  <SubcomponentList>
141
142
143>  <AmbiguousFlag>
144N
145
146>  <InChI>
147InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,10,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,10-/m1/s1
148
149>  <InChIKey>
150CGJDLFMMMJEANA-DAGMQNCNSA-N
151
152>  <SMILES>
153C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(=O)O)C(=O)O)O
154
155$$$$
156