13C72_CX1_B_334
2  RCSB PDB12061708073D
3Coordinates from PDB:3C72:B:334 Model:1 without hydrogens
4 45 48  0  0  0  0            999 V2000
5    3.1100   17.9730   26.8420   C 0  0  0  0  0  0  0  0  0  0  0  0
6    2.8190   19.3390   26.8940   C 0  0  0  0  0  0  0  0  0  0  0  0
7    3.8100   20.2650   27.2650   C 0  0  0  0  0  0  0  0  0  0  0  0
8    3.5240   21.6140   27.3110   O 0  0  0  0  0  0  0  0  0  0  0  0
9    5.0950   19.7970   27.5830   C 0  0  0  0  0  0  0  0  0  0  0  0
10    5.3970   18.4310   27.5250   C 0  0  0  0  0  0  0  0  0  0  0  0
11    4.4060   17.5150   27.1490   C 0  0  0  0  0  0  0  0  0  0  0  0
12    4.7200   16.0010   27.0960   C 0  0  0  0  0  0  0  0  0  0  0  0
13    5.4270   15.4910   25.8180   C 0  0  0  0  0  0  0  0  0  0  0  0
14    4.7480   14.2180   25.2680   C 0  0  0  0  0  0  0  0  0  0  0  0
15    5.2080   13.1200   25.6720   O 0  0  0  0  0  0  0  0  0  0  0  0
16    3.8130   14.3520   24.4460   O 0  0  0  0  0  0  0  0  0  0  0  0
17    5.5310   16.4980   24.7270   N 0  0  0  0  0  0  0  0  0  0  0  0
18    6.7100   16.8380   24.1980   C 0  0  0  0  0  0  0  0  0  0  0  0
19    7.7750   16.3640   24.5710   O 0  0  0  0  0  0  0  0  0  0  0  0
20    6.6570   17.8680   23.0630   C 0  0  0  0  0  0  0  0  0  0  0  0
21    7.4500   17.3630   21.8040   C 0  0  0  0  0  0  0  0  0  0  0  0
22    7.6530   18.4600   20.6990   C 0  0  0  0  0  0  0  0  0  0  0  0
23    8.7750   18.4430   19.8690   C 0  0  0  0  0  0  0  0  0  0  0  0
24    8.9660   19.4240   18.9220   C 0  0  0  0  0  0  0  0  0  0  0  0
25    8.0360   20.4230   18.7450   C 0  0  0  0  0  0  0  0  0  0  0  0
26    6.9050   20.4480   19.5450   C 0  0  0  0  0  0  0  0  0  0  0  0
27    6.7200   19.4800   20.5220   C 0  0  0  0  0  0  0  0  0  0  0  0
28    7.1400   19.2050   23.5110   N 0  0  0  0  0  0  0  0  0  0  0  0
29    8.5700   19.5570   23.6260   C 0  0  0  0  0  0  0  0  0  0  0  0
30    6.2510   20.1760   23.7850   C 0  0  0  0  0  0  0  0  0  0  0  0
31    5.0390   20.0130   23.7410   O 0  0  0  0  0  0  0  0  0  0  0  0
32    6.8240   21.5370   24.2150   C 0  0  0  0  0  0  0  0  0  0  0  0
33    5.9950   22.1680   25.3860   C 0  0  0  0  0  0  0  0  0  0  0  0
34    6.6080   23.4940   25.9100   C 0  0  0  0  0  0  0  0  0  0  0  0
35    7.1010   23.7060   27.1420   C 0  0  0  0  0  0  0  0  0  0  0  0
36    7.5510   24.9640   27.2300   N 0  0  0  0  0  0  0  0  0  0  0  0
37    7.3110   25.5280   26.0560   C 0  0  0  0  0  0  0  0  0  0  0  0
38    6.7420   24.6360   25.2430   N 0  0  0  0  0  0  0  0  0  0  0  0
39    6.8890   22.5230   23.1090   N 0  0  0  0  0  0  0  0  0  0  0  0
40    8.0570   23.0070   22.6710   C 0  0  0  0  0  0  0  0  0  0  0  0
41    9.1460   22.6510   23.1480   O 0  0  0  0  0  0  0  0  0  0  0  0
42    8.0540   23.9960   21.7070   O 0  0  0  0  0  0  0  0  0  0  0  0
43    7.9920   23.7810   20.2980   C 0  0  0  0  0  0  0  0  0  0  0  0
44    7.2730   24.7440   19.6220   C 0  0  0  0  0  0  0  0  0  0  0  0
45    7.3400   26.0700   20.0690   C 0  0  0  0  0  0  0  0  0  0  0  0
46    6.6040   27.0590   19.4350   C 0  0  0  0  0  0  0  0  0  0  0  0
47    5.7960   26.7190   18.3500   C 0  0  0  0  0  0  0  0  0  0  0  0
48    5.7210   25.3900   17.9250   C 0  0  0  0  0  0  0  0  0  0  0  0
49    6.4510   24.3890   18.5660   C 0  0  0  0  0  0  0  0  0  0  0  0
50  1  2  2  0  0  0  0
51  1  7  1  0  0  0  0
52  2  3  1  0  0  0  0
53  3  4  1  0  0  0  0
54  3  5  2  0  0  0  0
55  6  5  1  0  0  0  0
56  7  6  2  0  0  0  0
57  8  7  1  0  0  0  0
58  9  8  1  0  0  0  0
59 13  9  1  0  0  0  0
60 10  9  1  0  0  0  0
61 12 10  2  0  0  0  0
62 10 11  1  0  0  0  0
63 14 13  1  0  0  0  0
64 16 14  1  0  0  0  0
65 14 15  2  0  0  0  0
66 17 16  1  0  0  0  0
67 16 24  1  0  0  0  0
68 18 17  1  0  0  0  0
69 19 18  2  0  0  0  0
70 23 18  1  0  0  0  0
71 20 19  1  0  0  0  0
72 21 20  2  0  0  0  0
73 21 22  1  0  0  0  0
74 22 23  2  0  0  0  0
75 24 25  1  0  0  0  0
76 24 26  1  0  0  0  0
77 27 26  2  0  0  0  0
78 26 28  1  0  0  0  0
79 35 28  1  0  0  0  0
80 28 29  1  0  0  0  0
81 29 30  1  0  0  0  0
82 34 30  1  0  0  0  0
83 30 31  2  0  0  0  0
84 31 32  1  0  0  0  0
85 33 32  1  0  0  0  0
86 34 33  2  0  0  0  0
87 36 35  1  0  0  0  0
88 38 36  1  0  0  0  0
89 36 37  2  0  0  0  0
90 39 38  1  0  0  0  0
91 40 39  1  0  0  0  0
92 45 40  2  0  0  0  0
93 40 41  1  0  0  0  0
94 42 41  2  0  0  0  0
95 43 42  1  0  0  0  0
96 44 43  2  0  0  0  0
97 44 45  1  0  0  0  0
98A    1
99C40
100A    2
101C41
102A    3
103C42
104A    4
105O47
106A    5
107C43
108A    6
109C44
110A    7
111C39
112A    8
113C24
114A    9
115C23
116A   10
117C25
118A   11
119O26
120A   12
121O27
122A   13
123N22
124A   14
125C20
126A   15
127O21
128A   16
129C18
130A   17
131C19
132A   18
133C33
134A   19
135C34
136A   20
137C35
138A   21
139C36
140A   22
141C37
142A   23
143C38
144A   24
145N16
146A   25
147C17
148A   26
149C14
150A   27
151O15
152A   28
153C12
154A   29
155C13
156A   30
157C28
158A   31
159C29
160A   32
161N30
162A   33
163C31
164A   34
165N32
166A   35
167N10
168A   36
169C9
170A   37
171O11
172A   38
173O8
174A   39
175C7
176A   40
177C5
178A   41
179C6
180A   42
181C1
182A   43
183C2
184A   44
185C3
186A   45
187C4
188M  END
189>  <InstanceId>
1903C72_CX1_B_334
191
192>  <ChemCompId>
193CX1
194
195>  <PdbId>
1963C72
197
198>  <ChainId>
199B
200
201>  <ResidueNumber>
202334
203
204>  <InsertionCode>
205
206
207>  <Model>
2081
209
210>  <AltIds>
211
212
213>  <MissingHeavyAtoms>
2140
215
216>  <ObservedFormula>
217C33 N5 O7
218
219>  <Name>
220N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine
221
222>  <SystematicName>
223(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-phenylmethoxycarbonylamino-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]propanoic acid
224
225>  <Synonyms>
226
227
228>  <Type>
229NON-POLYMER
230
231>  <Formula>
232C33 H35 N5 O7
233
234>  <MolecularWeight>
235613.66
236
237>  <ModifiedDate>
2382011-06-04
239
240>  <Parent>
241
242
243>  <OneLetterCode>
244
245
246>  <SubcomponentList>
247
248
249>  <AmbiguousFlag>
250N
251
252>  <InChI>
253InChI=1S/C33H35N5O7/c1-38(31(41)27(18-25-19-34-21-35-25)37-33(44)45-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)30(40)36-28(32(42)43)16-23-12-14-26(39)15-13-23/h2-15,19,21,27-29,39H,16-18,20H2,1H3,(H,34,35)(H,36,40)(H,37,44)(H,42,43)/t27-,28-,29-/m0/s1
254
255>  <InChIKey>
256CPZRYRVSOCXUSE-AWCRTANDSA-N
257
258>  <SMILES>
259CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4
260
261$$$$
262