14CRB_7P0_A_1485
2  RCSB PDB12061712053D
3Coordinates from PDB:4CRB:A:1485 Model:1 without hydrogens
4 40 44  0  0  0  0            999 V2000
5   26.2000    9.5370   55.0110   C 0  0  0  0  0  0  0  0  0  0  0  0
6   25.3570    9.9080   55.8240   O 0  0  0  0  0  0  0  0  0  0  0  0
7   27.1740    8.4730   55.3670   C 0  0  0  0  0  0  0  0  0  0  0  0
8   28.3860    8.3750   54.7050   C 0  0  0  0  0  0  0  0  0  0  0  0
9   29.2700    7.3790   55.0660   C 0  0  0  0  0  0  0  0  0  0  0  0
10   28.9450    6.4940   56.0840   C 0  0  0  0  0  0  0  0  0  0  0  0
11   27.7430    6.5930   56.7400   C 0  0  0  0  0  0  0  0  0  0  0  0
12   26.8570    7.5880   56.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
13   27.4610    5.6350   57.8180   C 0  0  0  0  0  0  0  0  0  0  0  0
14   28.3190    4.6720   58.1800   C 0  0  0  0  0  0  0  0  0  0  0  0
15   29.6090    4.5560   57.4780   C 0  0  0  0  0  0  0  0  0  0  0  0
16   30.4060    3.6780   57.8010   O 0  0  0  0  0  0  0  0  0  0  0  0
17   29.8400    5.4800   56.4710   N 0  0  0  0  0  0  0  0  0  0  0  0
18   26.2580    5.7780   58.4400   O 0  0  0  0  0  0  0  0  0  0  0  0
19   26.3400   10.0950   53.7540   N 0  0  0  0  0  0  0  0  0  0  0  0
20   25.6060   11.2790   53.3790   C 0  0  0  0  0  0  0  0  0  0  0  0
21   24.8570   10.8830   52.1290   C 0  0  0  0  0  0  0  0  0  0  0  0
22   25.2390   10.0020   51.3770   O 0  0  0  0  0  0  0  0  0  0  0  0
23   26.5660   12.3950   53.0010   C 0  0  0  0  0  0  0  0  0  0  0  0
24   27.5820   12.7140   54.0590   C 0  0  0  0  0  0  0  0  0  0  0  0
25   27.1840   13.2180   55.2810   C 0  0  0  0  0  0  0  0  0  0  0  0
26   28.9210   12.5150   53.8120   C 0  0  0  0  0  0  0  0  0  0  0  0
27   28.1100   13.5210   56.2530   C 0  0  0  0  0  0  0  0  0  0  0  0
28   29.8530   12.8100   54.7860   C 0  0  0  0  0  0  0  0  0  0  0  0
29   29.4490   13.3140   56.0040   C 0  0  0  0  0  0  0  0  0  0  0  0
30   18.6600   11.2170   48.9850   C 0  0  0  0  0  0  0  0  0  0  0  0
31   18.8700   11.3940   47.6230   C 0  0  0  0  0  0  0  0  0  0  0  0
32   20.0790   11.8940   47.1840   C 0  0  0  0  0  0  0  0  0  0  0  0
33   21.0630   12.2140   48.1020   C 0  0  0  0  0  0  0  0  0  0  0  0
34   20.8720   12.0500   49.4640   C 0  0  0  0  0  0  0  0  0  0  0  0
35   19.6540   11.5460   49.8970   C 0  0  0  0  0  0  0  0  0  0  0  0
36   20.3650   12.1350   45.4710  Cl 0  0  0  0  0  0  0  0  0  0  0  0
37   19.4020   11.3720   51.2760   N 0  0  0  0  0  0  0  0  0  0  0  0
38   19.9170   10.4290   52.1240   C 0  0  0  0  0  0  0  0  0  0  0  0
39   19.3750   10.5760   53.3200   N 0  0  0  0  0  0  0  0  0  0  0  0
40   18.5080   11.6310   53.1910   N 0  0  0  0  0  0  0  0  0  0  0  0
41   18.5170   12.1240   51.9570   N 0  0  0  0  0  0  0  0  0  0  0  0
42   21.9770   12.4320   50.4060   C 0  0  0  0  0  0  0  0  0  0  0  0
43   22.8470   11.2630   50.7970   C 0  0  0  0  0  0  0  0  0  0  0  0
44   23.7030   11.6050   51.9140   N 0  0  0  0  0  0  0  0  0  0  0  0
45  1  3  1  0  0  0  0
46  1  2  2  0  0  0  0
47  1 15  1  0  0  0  0
48  3  4  1  0  0  0  0
49  3  8  2  0  0  0  0
50  4  5  2  0  0  0  0
51  5  6  1  0  0  0  0
52  8  7  1  0  0  0  0
53  7  6  2  0  0  0  0
54  7  9  1  0  0  0  0
55  6 13  1  0  0  0  0
56 13 11  1  0  0  0  0
57 11 10  1  0  0  0  0
58 11 12  2  0  0  0  0
59 10  9  2  0  0  0  0
60 15 16  1  0  0  0  0
61 16 17  1  0  0  0  0
62 16 19  1  0  0  0  0
63 17 18  2  0  0  0  0
64 17 40  1  0  0  0  0
65 19 20  1  0  0  0  0
66 20 21  1  0  0  0  0
67 20 22  2  0  0  0  0
68 21 23  2  0  0  0  0
69 22 24  1  0  0  0  0
70 23 25  1  0  0  0  0
71 24 25  2  0  0  0  0
72 26 27  1  0  0  0  0
73 26 31  2  0  0  0  0
74 27 28  2  0  0  0  0
75 28 29  1  0  0  0  0
76 28 32  1  0  0  0  0
77 29 30  2  0  0  0  0
78 30 31  1  0  0  0  0
79 30 38  1  0  0  0  0
80 31 33  1  0  0  0  0
81 33 34  1  0  0  0  0
82 33 37  1  0  0  0  0
83 34 35  2  0  0  0  0
84 35 36  1  0  0  0  0
85 36 37  2  0  0  0  0
86 38 39  1  0  0  0  0
87 39 40  1  0  0  0  0
88  9 14  1  0  0  0  0
89A    1
90C20
91A    2
92O22
93A    3
94C21
95A    4
96C23
97A    5
98C24
99A    6
100C27
101A    7
102C26
103A    8
104C25
105A    9
106C31
107A   10
108C30
109A   11
110C29
111A   12
112O32
113A   13
114N28
115A   14
116O40
117A   15
118N19
119A   16
120C17
121A   17
122C16
123A   18
124O39
125A   19
126C18
127A   20
128C33
129A   21
130C34
131A   22
132C38
133A   23
134C35
135A   24
136C37
137A   25
138C36
139A   26
140C1
141A   27
142C2
143A   28
144C3
145A   29
146C4
147A   30
148C5
149A   31
150C6
151A   32
152CL7
153A   33
154N8
155A   34
156C9
157A   35
158N10
159A   36
160N11
161A   37
162N12
163A   38
164C13
165A   39
166C14
167A   40
168N15
169M  END
170>  <InstanceId>
1714CRB_7P0_A_1485
172
173>  <ChemCompId>
1747P0
175
176>  <PdbId>
1774CRB
178
179>  <ChainId>
180A
181
182>  <ResidueNumber>
1831485
184
185>  <InsertionCode>
186
187
188>  <Model>
1891
190
191>  <AltIds>
192
193
194>  <MissingHeavyAtoms>
1950
196
197>  <ObservedFormula>
198C28 N7 O4 Cl
199
200>  <Name>
201N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
202
203>  <SystematicName>
204N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide
205
206>  <Synonyms>
207
208
209>  <Type>
210non-polymer
211
212>  <Formula>
213C28 H24 Cl N7 O4
214
215>  <MolecularWeight>
216557.988
217
218>  <ModifiedDate>
2192015-02-06
220
221>  <Parent>
222
223
224>  <OneLetterCode>
225
226
227>  <SubcomponentList>
2287DM PHE BXR
229
230>  <AmbiguousFlag>
231N
232
233>  <InChI>
234InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
235
236>  <InChIKey>
237JAUUPTJHJIUVMZ-QHCPKHFHSA-N
238
239>  <SMILES>
240c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
241
242$$$$
243