Showing NP-Card for Oscillacyclamide B (NP0016987)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:49:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016987 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oscillacyclamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oscillacyclamide B is found in Oscillatoria. It was first documented in 2017 (PMID: 28905052). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016987 (Oscillacyclamide B)
Mrv1652307042107243D
326335 0 0 0 0 999 V2000
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6.2083 10.1970 -3.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0016987 (Oscillacyclamide B)
RDKit 3D
326335 0 0 0 0 0 0 0 0999 V2000
-1.6153 -13.8747 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -13.1880 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6014 -7.8868 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -8.7128 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3943 11.9878 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 10.9801 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 13.3070 0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1795 14.4429 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2417 14.2089 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 15.7555 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6219 12.4512 -2.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 13.1057 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4624 13.9778 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7716 13.1948 -3.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7025 10.5434 -2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8077 9.6962 -1.9277 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0680 10.9141 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3116 10.9386 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3124 11.0788 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8996 11.4888 2.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
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11.2854 8.0000 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2202 5.3736 -0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1492 4.4297 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5619 3.4895 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8747 13.2653 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2696 15.9332 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8392 15.7177 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5557 12.0671 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 13.5587 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6049 14.0537 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 15.2974 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 14.7092 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2083 10.1970 -3.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7425 12.1278 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5062 11.8216 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4959 10.0610 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4122 11.1135 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0896 12.1616 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3326 10.0983 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7581 8.5778 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2866 5.0088 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7360 3.9616 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1819 3.9219 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1069 5.5040 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1683 2.7194 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2607 1.5293 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0054 2.6258 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.5293 0.4042 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.9490 -1.9786 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.0265 2.7812 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8799 2.0235 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3894 -9.7878 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 -9.9806 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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178 5 1 0
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51 46 1 0
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176324 1 0
176325 1 0
177326 1 0
M END
3D SDF for NP0016987 (Oscillacyclamide B)
Mrv1652307042107243D
326335 0 0 0 0 999 V2000
-1.6153 -13.8747 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -13.1880 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7327 -13.3384 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.0265 2.7812 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8799 2.0235 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8981 -1.7086 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0287 -3.0830 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5687 -5.6355 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8051 -5.6901 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3397 -5.0011 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5697 -6.5529 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6944 -6.0811 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8461 -6.9549 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9742 -2.5135 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 -5.3420 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5154 -6.3304 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7420 -3.9341 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0326 -6.2437 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9326 -10.6188 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7517 -10.9514 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2224 -9.1993 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6031 -9.5553 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3549 -12.1977 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8409 -12.2446 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4523 -11.2772 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5374 -9.7323 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0279 -11.3412 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4606 -11.2791 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6133 -8.7116 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 -11.1127 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 -13.1528 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8231 -12.3893 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -14.6084 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -13.7045 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -13.7173 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 -12.3411 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 -10.5705 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 -9.7878 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 -9.9806 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
17 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
41 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
55 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
85 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
91 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
98101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 2 0 0 0 0
109114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
115117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
122125 1 0 0 0 0
125126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
137138 1 0 0 0 0
138139 2 0 0 0 0
132140 1 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
146148 2 0 0 0 0
143149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
150152 1 0 0 0 0
152153 1 0 0 0 0
153154 1 0 0 0 0
154155 2 0 0 0 0
154156 1 0 0 0 0
156157 2 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159160 2 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
163164 1 0 0 0 0
163165 1 0 0 0 0
161166 1 0 0 0 0
166167 1 0 0 0 0
167168 2 0 0 0 0
167169 1 0 0 0 0
169170 1 0 0 0 0
170171 1 0 0 0 0
171172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 2 0 0 0 0
174176 1 0 0 0 0
176177 1 0 0 0 0
177178 1 0 0 0 0
178179 2 0 0 0 0
178 5 1 0 0 0 0
24 19 1 0 0 0 0
51 43 1 0 0 0 0
63 57 1 0 0 0 0
108104 1 0 0 0 0
121117 1 0 0 0 0
139134 1 0 0 0 0
160156 1 0 0 0 0
173169 1 0 0 0 0
51 46 1 0 0 0 0
1180 1 0 0 0 0
1181 1 0 0 0 0
1182 1 0 0 0 0
2183 1 1 0 0 0
3184 1 0 0 0 0
3185 1 0 0 0 0
3186 1 0 0 0 0
4187 1 0 0 0 0
4188 1 0 0 0 0
5189 1 1 0 0 0
6190 1 0 0 0 0
9191 1 1 0 0 0
10192 1 0 0 0 0
10193 1 0 0 0 0
12194 1 0 0 0 0
12195 1 0 0 0 0
14196 1 0 0 0 0
17197 1 1 0 0 0
18198 1 0 0 0 0
18199 1 0 0 0 0
20200 1 0 0 0 0
21201 1 0 0 0 0
22202 1 0 0 0 0
23203 1 0 0 0 0
24204 1 0 0 0 0
25205 1 0 0 0 0
28206 1 1 0 0 0
29207 1 1 0 0 0
30208 1 0 0 0 0
30209 1 0 0 0 0
30210 1 0 0 0 0
31211 1 0 0 0 0
32212 1 0 0 0 0
35213 1 1 0 0 0
36214 1 0 0 0 0
36215 1 0 0 0 0
37216 1 0 0 0 0
38217 1 0 0 0 0
41218 1 1 0 0 0
42219 1 0 0 0 0
42220 1 0 0 0 0
44221 1 0 0 0 0
45222 1 0 0 0 0
47223 1 0 0 0 0
48224 1 0 0 0 0
49225 1 0 0 0 0
50226 1 0 0 0 0
52227 1 0 0 0 0
55228 1 6 0 0 0
56229 1 0 0 0 0
56230 1 0 0 0 0
58231 1 0 0 0 0
59232 1 0 0 0 0
61233 1 0 0 0 0
62234 1 0 0 0 0
63235 1 0 0 0 0
64236 1 0 0 0 0
67237 1 6 0 0 0
68238 1 0 0 0 0
68239 1 0 0 0 0
71240 1 0 0 0 0
72241 1 0 0 0 0
75242 1 0 0 0 0
75243 1 0 0 0 0
76244 1 0 0 0 0
79245 1 1 0 0 0
80246 1 0 0 0 0
80247 1 0 0 0 0
81248 1 0 0 0 0
82249 1 0 0 0 0
85250 1 1 0 0 0
86251 1 0 0 0 0
86252 1 0 0 0 0
87253 1 0 0 0 0
88254 1 0 0 0 0
91255 1 1 0 0 0
92256 1 6 0 0 0
93257 1 0 0 0 0
93258 1 0 0 0 0
93259 1 0 0 0 0
94260 1 0 0 0 0
94261 1 0 0 0 0
94262 1 0 0 0 0
95263 1 0 0 0 0
98264 1 1 0 0 0
99265 1 0 0 0 0
99266 1 0 0 0 0
100267 1 0 0 0 0
101268 1 0 0 0 0
105269 1 0 0 0 0
109270 1 1 0 0 0
110271 1 0 0 0 0
110272 1 0 0 0 0
112273 1 0 0 0 0
112274 1 0 0 0 0
114275 1 0 0 0 0
118276 1 0 0 0 0
122277 1 6 0 0 0
123278 1 0 0 0 0
123279 1 0 0 0 0
124280 1 0 0 0 0
125281 1 0 0 0 0
128282 1 0 0 0 0
128283 1 0 0 0 0
129284 1 0 0 0 0
132285 1 1 0 0 0
133286 1 0 0 0 0
133287 1 0 0 0 0
135288 1 0 0 0 0
136289 1 0 0 0 0
137290 1 0 0 0 0
138291 1 0 0 0 0
139292 1 0 0 0 0
140293 1 0 0 0 0
143294 1 1 0 0 0
144295 1 0 0 0 0
144296 1 0 0 0 0
145297 1 0 0 0 0
145298 1 0 0 0 0
147299 1 0 0 0 0
147300 1 0 0 0 0
149301 1 0 0 0 0
152302 1 0 0 0 0
152303 1 0 0 0 0
153304 1 0 0 0 0
157305 1 0 0 0 0
161306 1 1 0 0 0
162307 1 0 0 0 0
162308 1 0 0 0 0
163309 1 1 0 0 0
164310 1 0 0 0 0
164311 1 0 0 0 0
164312 1 0 0 0 0
165313 1 0 0 0 0
165314 1 0 0 0 0
165315 1 0 0 0 0
166316 1 0 0 0 0
169317 1 1 0 0 0
170318 1 0 0 0 0
170319 1 0 0 0 0
171320 1 0 0 0 0
171321 1 0 0 0 0
172322 1 0 0 0 0
172323 1 0 0 0 0
176324 1 0 0 0 0
176325 1 0 0 0 0
177326 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016987
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,82+,91+,92+/m1/s1
> <INCHI_KEY>
RZFSXQCTAPBBLA-QVGQHJDDSA-N
> <FORMULA>
C113H147N29O34S3
> <MOLECULAR_WEIGHT>
2551.77
> <EXACT_MASS>
2549.982736451
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
326
> <JCHEM_AVERAGE_POLARIZABILITY>
261.1901468679847
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
33
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-18-(2-carbamoylethyl)-2,43-bis(carbamoylmethyl)-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-[(1H-indol-3-yl)methyl]-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-(propan-2-yl)-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosaazapentacyclo[77.2.1.1^{5,8}.1^{24,27}.0^{31,35}]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
> <JCHEM_LOGP>
-11.488243883333332
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.476067067048257
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8766737816515757
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
994.0500000000002
> <JCHEM_REFRACTIVITY>
626.0295000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-18-(2-carbamoylethyl)-2,43-bis(carbamoylmethyl)-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-73-isopropyl-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosaazapentacyclo[77.2.1.1^{5,8}.1^{24,27}.0^{31,35}]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016987 (Oscillacyclamide B)
RDKit 3D
326335 0 0 0 0 0 0 0 0999 V2000
-1.6153 -13.8747 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -13.1880 0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7327 -13.3384 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 -11.8872 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 -10.7542 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9321 -10.3500 -0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -9.1401 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 -9.1135 -2.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 -7.8617 -0.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6014 -7.8868 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -8.7128 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8679 -8.2064 2.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -9.9897 1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -7.0664 -0.9827 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9206 -6.8654 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2778 -5.6959 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1146 -7.7395 -0.9671 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8436 -8.9730 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0930 -9.7500 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9692 -9.6391 -2.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1309 -10.3883 -3.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4441 -11.3028 -2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5872 -11.4166 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4281 -10.6551 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1074 -6.9527 -1.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4395 -6.6787 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3310 -6.8960 -2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0132 -6.1598 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2679 -7.2652 0.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8170 -6.7097 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1962 -8.2067 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3328 -5.5619 -0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6999 -4.2654 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1554 -3.9629 -1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6645 -3.0971 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9315 -3.1758 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9670 -4.3890 1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6173 -1.8647 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.2785 -0.5760 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2227 -0.0675 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9538 0.3545 0.9380 C 0 0 2 0 0 0 0 0 0 0 0 0
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177326 1 0
M END
PDB for NP0016987 (Oscillacyclamide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.615 -13.875 -0.621 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.234 -13.188 0.564 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.733 -13.338 0.601 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.672 -11.887 0.955 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.644 -10.754 -0.002 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.932 -10.350 -0.505 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.378 -9.140 -1.036 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.675 -9.114 -2.318 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.564 -7.862 -0.325 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.601 -7.887 1.147 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.658 -8.713 1.750 0.00 0.00 C+0 HETATM 12 N UNK 0 -5.868 -8.206 2.245 0.00 0.00 N+0 HETATM 13 O UNK 0 -4.489 -9.990 1.842 0.00 0.00 O+0 HETATM 14 N UNK 0 -4.581 -7.066 -0.983 0.00 0.00 N+0 HETATM 15 C UNK 0 -5.921 -6.865 -0.780 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.278 -5.696 -0.339 0.00 0.00 O+0 HETATM 17 C UNK 0 -7.115 -7.739 -0.967 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.844 -8.973 -1.782 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.093 -9.750 -1.918 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.969 -9.639 -2.976 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.131 -10.388 -3.073 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.444 -11.303 -2.066 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.587 -11.417 -1.022 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.428 -10.655 -0.944 0.00 0.00 C+0 HETATM 25 N UNK 0 -8.107 -6.953 -1.648 0.00 0.00 N+0 HETATM 26 C UNK 0 -9.440 -6.679 -1.331 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.331 -6.896 -2.246 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.013 -6.160 -0.064 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.268 -7.265 0.941 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.817 -6.710 2.237 0.00 0.00 C+0 HETATM 31 O UNK 0 -11.196 -8.207 0.428 0.00 0.00 O+0 HETATM 32 N UNK 0 -11.333 -5.562 -0.319 0.00 0.00 N+0 HETATM 33 C UNK 0 -11.700 -4.265 -0.543 0.00 0.00 C+0 HETATM 34 O UNK 0 -12.155 -3.963 -1.728 0.00 0.00 O+0 HETATM 35 C UNK 0 -11.665 -3.097 0.379 0.00 0.00 C+0 HETATM 36 C UNK 0 -12.931 -3.176 1.214 0.00 0.00 C+0 HETATM 37 O UNK 0 -12.967 -4.389 1.894 0.00 0.00 O+0 HETATM 38 N UNK 0 -11.617 -1.865 -0.394 0.00 0.00 N+0 HETATM 39 C UNK 0 -11.278 -0.576 -0.026 0.00 0.00 C+0 HETATM 40 O UNK 0 -10.223 -0.068 -0.578 0.00 0.00 O+0 HETATM 41 C UNK 0 -11.954 0.355 0.938 0.00 0.00 C+0 HETATM 42 C UNK 0 -13.396 0.499 0.729 0.00 0.00 C+0 HETATM 43 C UNK 0 -14.170 1.322 1.627 0.00 0.00 C+0 HETATM 44 C UNK 0 -14.741 0.818 2.806 0.00 0.00 C+0 HETATM 45 N UNK 0 -15.333 1.840 3.412 0.00 0.00 N+0 HETATM 46 C UNK 0 -15.197 2.975 2.727 0.00 0.00 C+0 HETATM 47 C UNK 0 -15.632 4.294 2.916 0.00 0.00 C+0 HETATM 48 C UNK 0 -15.363 5.295 2.021 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.631 4.966 0.893 0.00 0.00 C+0 HETATM 50 C UNK 0 -14.214 3.698 0.714 0.00 0.00 C+0 HETATM 51 C UNK 0 -14.463 2.647 1.600 0.00 0.00 C+0 HETATM 52 N UNK 0 -11.117 1.482 1.140 0.00 0.00 N+0 HETATM 53 C UNK 0 -10.995 2.804 0.780 0.00 0.00 C+0 HETATM 54 O UNK 0 -11.344 3.617 1.793 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.594 3.595 -0.353 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.584 3.246 -1.757 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.897 2.996 -2.377 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.432 1.766 -2.615 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.673 1.644 -3.199 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.411 2.745 -3.563 0.00 0.00 C+0 HETATM 61 O UNK 0 -15.669 2.658 -4.157 0.00 0.00 O+0 HETATM 62 C UNK 0 -13.882 4.000 -3.330 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.649 4.116 -2.747 0.00 0.00 C+0 HETATM 64 N UNK 0 -9.230 4.093 -0.028 0.00 0.00 N+0 HETATM 65 C UNK 0 -8.962 5.290 0.647 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.112 5.263 1.582 0.00 0.00 O+0 HETATM 67 C UNK 0 -9.605 6.608 0.350 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.179 7.101 -0.994 0.00 0.00 C+0 HETATM 69 C UNK 0 -9.799 8.384 -1.339 0.00 0.00 C+0 HETATM 70 O UNK 0 -9.405 8.957 -2.417 0.00 0.00 O+0 HETATM 71 O UNK 0 -10.761 8.967 -0.563 0.00 0.00 O+0 HETATM 72 N UNK 0 -9.375 7.480 1.453 0.00 0.00 N+0 HETATM 73 C UNK 0 -8.968 8.807 1.521 0.00 0.00 C+0 HETATM 74 O UNK 0 -9.661 9.641 2.201 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.761 9.430 0.869 0.00 0.00 C+0 HETATM 76 N UNK 0 -6.819 9.844 1.881 0.00 0.00 N+0 HETATM 77 C UNK 0 -6.075 11.011 1.988 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.262 11.695 3.076 0.00 0.00 O+0 HETATM 79 C UNK 0 -5.101 11.583 1.043 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.697 12.306 -0.134 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.258 11.502 -1.091 0.00 0.00 O+0 HETATM 82 N UNK 0 -4.054 10.646 0.651 0.00 0.00 N+0 HETATM 83 C UNK 0 -2.969 10.899 -0.175 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.720 10.078 -1.105 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.037 12.082 -0.068 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.603 12.409 -1.454 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.739 12.725 -2.228 0.00 0.00 O+0 HETATM 88 N UNK 0 -0.979 11.725 0.839 0.00 0.00 N+0 HETATM 89 C UNK 0 0.394 11.988 0.746 0.00 0.00 C+0 HETATM 90 O UNK 0 1.197 10.980 0.711 0.00 0.00 O+0 HETATM 91 C UNK 0 1.067 13.307 0.685 0.00 0.00 C+0 HETATM 92 C UNK 0 0.180 14.443 1.151 0.00 0.00 C+0 HETATM 93 C UNK 0 -0.242 14.209 2.617 0.00 0.00 C+0 HETATM 94 C UNK 0 0.920 15.755 1.145 0.00 0.00 C+0 HETATM 95 N UNK 0 1.647 13.619 -0.593 0.00 0.00 N+0 HETATM 96 C UNK 0 2.781 13.076 -1.205 0.00 0.00 C+0 HETATM 97 O UNK 0 2.622 12.451 -2.329 0.00 0.00 O+0 HETATM 98 C UNK 0 4.187 13.106 -0.758 0.00 0.00 C+0 HETATM 99 C UNK 0 4.462 13.978 0.428 0.00 0.00 C+0 HETATM 100 O UNK 0 4.082 15.304 0.228 0.00 0.00 O+0 HETATM 101 N UNK 0 4.984 13.680 -1.857 0.00 0.00 N+0 HETATM 102 C UNK 0 5.774 12.899 -2.733 0.00 0.00 C+0 HETATM 103 O UNK 0 5.772 13.195 -3.965 0.00 0.00 O+0 HETATM 104 C UNK 0 6.606 11.750 -2.285 0.00 0.00 C+0 HETATM 105 C UNK 0 6.702 10.543 -2.942 0.00 0.00 C+0 HETATM 106 S UNK 0 7.808 9.696 -1.928 0.00 0.00 S+0 HETATM 107 C UNK 0 8.068 10.914 -0.762 0.00 0.00 C+0 HETATM 108 N UNK 0 7.303 11.895 -1.203 0.00 0.00 N+0 HETATM 109 C UNK 0 8.899 11.068 0.503 0.00 0.00 C+0 HETATM 110 C UNK 0 10.312 10.939 0.074 0.00 0.00 C+0 HETATM 111 C UNK 0 11.312 11.079 1.147 0.00 0.00 C+0 HETATM 112 N UNK 0 10.900 11.489 2.431 0.00 0.00 N+0 HETATM 113 O UNK 0 12.510 10.834 0.904 0.00 0.00 O+0 HETATM 114 N UNK 0 8.406 10.126 1.457 0.00 0.00 N+0 HETATM 115 C UNK 0 9.097 9.258 2.318 0.00 0.00 C+0 HETATM 116 O UNK 0 8.890 9.388 3.587 0.00 0.00 O+0 HETATM 117 C UNK 0 10.052 8.184 1.949 0.00 0.00 C+0 HETATM 118 C UNK 0 11.285 8.000 2.560 0.00 0.00 C+0 HETATM 119 S UNK 0 11.899 6.626 1.733 0.00 0.00 S+0 HETATM 120 C UNK 0 10.587 6.364 0.681 0.00 0.00 C+0 HETATM 121 N UNK 0 9.760 7.325 1.009 0.00 0.00 N+0 HETATM 122 C UNK 0 10.220 5.374 -0.402 0.00 0.00 C+0 HETATM 123 C UNK 0 9.149 4.430 0.017 0.00 0.00 C+0 HETATM 124 O UNK 0 9.562 3.490 0.938 0.00 0.00 O+0 HETATM 125 N UNK 0 11.373 4.781 -1.023 0.00 0.00 N+0 HETATM 126 C UNK 0 11.671 3.447 -1.289 0.00 0.00 C+0 HETATM 127 O UNK 0 11.700 3.048 -2.518 0.00 0.00 O+0 HETATM 128 C UNK 0 11.989 2.337 -0.329 0.00 0.00 C+0 HETATM 129 N UNK 0 13.275 1.819 -0.760 0.00 0.00 N+0 HETATM 130 C UNK 0 13.682 0.543 -1.111 0.00 0.00 C+0 HETATM 131 O UNK 0 14.042 0.353 -2.363 0.00 0.00 O+0 HETATM 132 C UNK 0 13.809 -0.701 -0.328 0.00 0.00 C+0 HETATM 133 C UNK 0 14.907 -0.455 0.696 0.00 0.00 C+0 HETATM 134 C UNK 0 16.187 -0.056 0.122 0.00 0.00 C+0 HETATM 135 C UNK 0 17.112 -0.924 -0.400 0.00 0.00 C+0 HETATM 136 C UNK 0 18.347 -0.489 -0.909 0.00 0.00 C+0 HETATM 137 C UNK 0 18.673 0.841 -0.904 0.00 0.00 C+0 HETATM 138 C UNK 0 17.752 1.737 -0.381 0.00 0.00 C+0 HETATM 139 C UNK 0 16.570 1.300 0.105 0.00 0.00 C+0 HETATM 140 N UNK 0 14.067 -1.859 -1.129 0.00 0.00 N+0 HETATM 141 C UNK 0 13.470 -3.098 -1.187 0.00 0.00 C+0 HETATM 142 O UNK 0 14.014 -3.958 -2.013 0.00 0.00 O+0 HETATM 143 C UNK 0 12.305 -3.687 -0.499 0.00 0.00 C+0 HETATM 144 C UNK 0 12.546 -5.111 -0.167 0.00 0.00 C+0 HETATM 145 C UNK 0 13.601 -5.432 0.792 0.00 0.00 C+0 HETATM 146 C UNK 0 14.976 -5.055 0.572 0.00 0.00 C+0 HETATM 147 N UNK 0 15.948 -6.119 0.348 0.00 0.00 N+0 HETATM 148 O UNK 0 15.433 -3.886 0.560 0.00 0.00 O+0 HETATM 149 N UNK 0 11.108 -3.517 -1.341 0.00 0.00 N+0 HETATM 150 C UNK 0 10.161 -4.463 -1.712 0.00 0.00 C+0 HETATM 151 O UNK 0 10.072 -4.693 -2.994 0.00 0.00 O+0 HETATM 152 C UNK 0 9.220 -5.263 -0.910 0.00 0.00 C+0 HETATM 153 N UNK 0 9.052 -4.714 0.424 0.00 0.00 N+0 HETATM 154 C UNK 0 8.077 -5.088 1.367 0.00 0.00 C+0 HETATM 155 O UNK 0 7.494 -4.122 2.012 0.00 0.00 O+0 HETATM 156 C UNK 0 7.645 -6.465 1.705 0.00 0.00 C+0 HETATM 157 C UNK 0 7.159 -6.852 2.956 0.00 0.00 C+0 HETATM 158 S UNK 0 6.834 -8.502 2.703 0.00 0.00 S+0 HETATM 159 C UNK 0 7.323 -8.621 1.046 0.00 0.00 C+0 HETATM 160 N UNK 0 7.702 -7.385 0.800 0.00 0.00 N+0 HETATM 161 C UNK 0 7.357 -9.758 0.058 0.00 0.00 C+0 HETATM 162 C UNK 0 8.754 -10.037 -0.393 0.00 0.00 C+0 HETATM 163 C UNK 0 9.584 -10.399 0.842 0.00 0.00 C+0 HETATM 164 C UNK 0 9.038 -11.610 1.553 0.00 0.00 C+0 HETATM 165 C UNK 0 11.022 -10.694 0.465 0.00 0.00 C+0 HETATM 166 N UNK 0 6.417 -9.538 -1.018 0.00 0.00 N+0 HETATM 167 C UNK 0 5.299 -10.355 -1.266 0.00 0.00 C+0 HETATM 168 O UNK 0 4.631 -10.116 -2.296 0.00 0.00 O+0 HETATM 169 C UNK 0 4.883 -11.460 -0.391 0.00 0.00 C+0 HETATM 170 C UNK 0 5.838 -12.634 -0.474 0.00 0.00 C+0 HETATM 171 C UNK 0 5.214 -13.599 -1.462 0.00 0.00 C+0 HETATM 172 C UNK 0 3.962 -12.915 -1.906 0.00 0.00 C+0 HETATM 173 N UNK 0 3.631 -12.079 -0.739 0.00 0.00 N+0 HETATM 174 C UNK 0 2.387 -11.912 -0.080 0.00 0.00 C+0 HETATM 175 O UNK 0 1.809 -12.954 0.405 0.00 0.00 O+0 HETATM 176 C UNK 0 1.661 -10.632 0.108 0.00 0.00 C+0 HETATM 177 N UNK 0 0.741 -10.466 -0.988 0.00 0.00 N+0 HETATM 178 C UNK 0 -0.599 -10.863 -1.046 0.00 0.00 C+0 HETATM 179 O UNK 0 -0.978 -11.391 -2.160 0.00 0.00 O+0 HETATM 180 H UNK 0 -1.630 -15.000 -0.466 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.564 -13.624 -0.674 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.201 -13.754 -1.558 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.909 -13.890 1.442 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.133 -13.423 -0.425 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.242 -12.606 1.251 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.043 -14.333 1.068 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.213 -11.538 1.869 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.622 -12.061 1.293 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.325 -9.854 0.648 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.675 -11.124 -0.485 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.539 -7.332 -0.539 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.799 -6.822 1.491 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.614 -8.175 1.617 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.970 -7.266 2.685 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.772 -8.772 2.202 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.148 -6.506 -1.822 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.461 -8.079 0.042 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.134 -9.666 -1.274 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.510 -8.674 -2.775 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.748 -8.937 -3.765 0.00 0.00 H+0 HETATM 201 H UNK 0 -10.797 -10.301 -3.899 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.360 -11.870 -2.170 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.851 -12.135 -0.233 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.816 -10.843 -0.054 0.00 0.00 H+0 HETATM 205 H UNK 0 -7.734 -6.505 -2.560 0.00 0.00 H+0 HETATM 206 H UNK 0 -9.398 -5.366 0.388 0.00 0.00 H+0 HETATM 207 H UNK 0 -9.359 -7.857 1.129 0.00 0.00 H+0 HETATM 208 H UNK 0 -11.893 -6.867 2.286 0.00 0.00 H+0 HETATM 209 H UNK 0 -10.286 -7.227 3.077 0.00 0.00 H+0 HETATM 210 H UNK 0 -10.565 -5.627 2.236 0.00 0.00 H+0 HETATM 211 H UNK 0 -12.079 -7.976 0.825 0.00 0.00 H+0 HETATM 212 H UNK 0 -12.118 -6.307 -0.350 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.787 -3.254 1.033 0.00 0.00 H+0 HETATM 214 H UNK 0 -13.007 -2.331 1.961 0.00 0.00 H+0 HETATM 215 H UNK 0 -13.852 -3.119 0.604 0.00 0.00 H+0 HETATM 216 H UNK 0 -12.559 -4.273 2.798 0.00 0.00 H+0 HETATM 217 H UNK 0 -11.882 -1.977 -1.446 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.896 -0.280 1.926 0.00 0.00 H+0 HETATM 219 H UNK 0 -13.858 -0.542 0.778 0.00 0.00 H+0 HETATM 220 H UNK 0 -13.655 0.749 -0.366 0.00 0.00 H+0 HETATM 221 H UNK 0 -14.719 -0.198 3.165 0.00 0.00 H+0 HETATM 222 H UNK 0 -15.875 1.824 4.329 0.00 0.00 H+0 HETATM 223 H UNK 0 -16.196 4.537 3.809 0.00 0.00 H+0 HETATM 224 H UNK 0 -15.712 6.314 2.189 0.00 0.00 H+0 HETATM 225 H UNK 0 -14.418 5.741 0.187 0.00 0.00 H+0 HETATM 226 H UNK 0 -13.643 3.436 -0.171 0.00 0.00 H+0 HETATM 227 H UNK 0 -10.278 1.162 1.837 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.213 4.608 -0.284 0.00 0.00 H+0 HETATM 229 H UNK 0 -10.163 4.119 -2.372 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.848 2.434 -2.029 0.00 0.00 H+0 HETATM 231 H UNK 0 -11.919 0.862 -2.382 0.00 0.00 H+0 HETATM 232 H UNK 0 -14.139 0.678 -3.406 0.00 0.00 H+0 HETATM 233 H UNK 0 -16.189 3.478 -4.415 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.382 4.918 -3.590 0.00 0.00 H+0 HETATM 235 H UNK 0 -12.204 5.089 -2.547 0.00 0.00 H+0 HETATM 236 H UNK 0 -8.471 3.462 -0.359 0.00 0.00 H+0 HETATM 237 H UNK 0 -10.712 6.405 0.256 0.00 0.00 H+0 HETATM 238 H UNK 0 -9.639 6.347 -1.725 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.098 7.018 -1.224 0.00 0.00 H+0 HETATM 240 H UNK 0 -11.504 8.356 -0.213 0.00 0.00 H+0 HETATM 241 H UNK 0 -9.563 6.998 2.400 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.160 10.310 0.353 0.00 0.00 H+0 HETATM 243 H UNK 0 -7.265 8.721 0.172 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.703 9.104 2.667 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.520 12.409 1.589 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.917 12.934 -0.605 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.431 13.046 0.285 0.00 0.00 H+0 HETATM 248 H UNK 0 -6.183 11.973 -1.971 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.157 9.671 1.058 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.686 12.889 0.326 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.163 11.515 -1.934 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.986 13.311 -1.483 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.749 13.658 -2.521 0.00 0.00 H+0 HETATM 254 H UNK 0 -1.325 11.170 1.693 0.00 0.00 H+0 HETATM 255 H UNK 0 1.875 13.265 1.496 0.00 0.00 H+0 HETATM 256 H UNK 0 -0.741 14.497 0.590 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.729 15.151 2.947 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.975 13.412 2.704 0.00 0.00 H+0 HETATM 259 H UNK 0 0.691 14.078 3.197 0.00 0.00 H+0 HETATM 260 H UNK 0 1.270 15.933 0.103 0.00 0.00 H+0 HETATM 261 H UNK 0 0.279 16.585 1.523 0.00 0.00 H+0 HETATM 262 H UNK 0 1.839 15.718 1.782 0.00 0.00 H+0 HETATM 263 H UNK 0 1.134 14.370 -1.165 0.00 0.00 H+0 HETATM 264 H UNK 0 4.556 12.067 -0.530 0.00 0.00 H+0 HETATM 265 H UNK 0 4.178 13.559 1.407 0.00 0.00 H+0 HETATM 266 H UNK 0 5.605 14.054 0.512 0.00 0.00 H+0 HETATM 267 H UNK 0 3.495 15.297 -0.560 0.00 0.00 H+0 HETATM 268 H UNK 0 4.930 14.709 -1.967 0.00 0.00 H+0 HETATM 269 H UNK 0 6.208 10.197 -3.865 0.00 0.00 H+0 HETATM 270 H UNK 0 8.742 12.128 0.812 0.00 0.00 H+0 HETATM 271 H UNK 0 10.506 11.822 -0.610 0.00 0.00 H+0 HETATM 272 H UNK 0 10.496 10.061 -0.593 0.00 0.00 H+0 HETATM 273 H UNK 0 11.412 11.114 3.260 0.00 0.00 H+0 HETATM 274 H UNK 0 10.090 12.162 2.547 0.00 0.00 H+0 HETATM 275 H UNK 0 7.333 10.098 1.513 0.00 0.00 H+0 HETATM 276 H UNK 0 11.758 8.578 3.378 0.00 0.00 H+0 HETATM 277 H UNK 0 9.754 6.031 -1.210 0.00 0.00 H+0 HETATM 278 H UNK 0 8.287 5.009 0.452 0.00 0.00 H+0 HETATM 279 H UNK 0 8.736 3.962 -0.904 0.00 0.00 H+0 HETATM 280 H UNK 0 10.182 3.922 1.603 0.00 0.00 H+0 HETATM 281 H UNK 0 12.107 5.504 -1.354 0.00 0.00 H+0 HETATM 282 H UNK 0 12.168 2.719 0.710 0.00 0.00 H+0 HETATM 283 H UNK 0 11.261 1.529 -0.343 0.00 0.00 H+0 HETATM 284 H UNK 0 14.005 2.626 -0.835 0.00 0.00 H+0 HETATM 285 H UNK 0 12.857 -0.841 0.237 0.00 0.00 H+0 HETATM 286 H UNK 0 14.529 0.404 1.325 0.00 0.00 H+0 HETATM 287 H UNK 0 15.066 -1.290 1.381 0.00 0.00 H+0 HETATM 288 H UNK 0 16.949 -1.979 -0.465 0.00 0.00 H+0 HETATM 289 H UNK 0 19.063 -1.214 -1.315 0.00 0.00 H+0 HETATM 290 H UNK 0 19.618 1.228 -1.283 0.00 0.00 H+0 HETATM 291 H UNK 0 18.026 2.781 -0.382 0.00 0.00 H+0 HETATM 292 H UNK 0 15.880 2.023 0.506 0.00 0.00 H+0 HETATM 293 H UNK 0 14.898 -1.709 -1.812 0.00 0.00 H+0 HETATM 294 H UNK 0 12.029 -3.083 0.421 0.00 0.00 H+0 HETATM 295 H UNK 0 11.569 -5.636 0.110 0.00 0.00 H+0 HETATM 296 H UNK 0 12.805 -5.690 -1.128 0.00 0.00 H+0 HETATM 297 H UNK 0 13.340 -5.001 1.836 0.00 0.00 H+0 HETATM 298 H UNK 0 13.570 -6.553 1.061 0.00 0.00 H+0 HETATM 299 H UNK 0 16.694 -6.081 -0.347 0.00 0.00 H+0 HETATM 300 H UNK 0 15.846 -6.955 0.950 0.00 0.00 H+0 HETATM 301 H UNK 0 10.974 -2.514 -1.709 0.00 0.00 H+0 HETATM 302 H UNK 0 8.217 -5.342 -1.423 0.00 0.00 H+0 HETATM 303 H UNK 0 9.515 -6.330 -0.778 0.00 0.00 H+0 HETATM 304 H UNK 0 9.742 -3.934 0.717 0.00 0.00 H+0 HETATM 305 H UNK 0 7.033 -6.244 3.859 0.00 0.00 H+0 HETATM 306 H UNK 0 6.933 -10.619 0.646 0.00 0.00 H+0 HETATM 307 H UNK 0 8.752 -10.951 -1.032 0.00 0.00 H+0 HETATM 308 H UNK 0 9.222 -9.199 -0.932 0.00 0.00 H+0 HETATM 309 H UNK 0 9.603 -9.555 1.562 0.00 0.00 H+0 HETATM 310 H UNK 0 8.355 -12.198 0.945 0.00 0.00 H+0 HETATM 311 H UNK 0 9.841 -12.245 1.991 0.00 0.00 H+0 HETATM 312 H UNK 0 8.452 -11.277 2.446 0.00 0.00 H+0 HETATM 313 H UNK 0 11.537 -9.732 0.330 0.00 0.00 H+0 HETATM 314 H UNK 0 11.028 -11.341 -0.418 0.00 0.00 H+0 HETATM 315 H UNK 0 11.461 -11.279 1.320 0.00 0.00 H+0 HETATM 316 H UNK 0 6.613 -8.712 -1.640 0.00 0.00 H+0 HETATM 317 H UNK 0 4.927 -11.113 0.682 0.00 0.00 H+0 HETATM 318 H UNK 0 5.865 -13.153 0.515 0.00 0.00 H+0 HETATM 319 H UNK 0 6.823 -12.389 -0.867 0.00 0.00 H+0 HETATM 320 H UNK 0 5.061 -14.608 -1.083 0.00 0.00 H+0 HETATM 321 H UNK 0 5.861 -13.704 -2.388 0.00 0.00 H+0 HETATM 322 H UNK 0 3.218 -13.717 -2.093 0.00 0.00 H+0 HETATM 323 H UNK 0 4.040 -12.341 -2.828 0.00 0.00 H+0 HETATM 324 H UNK 0 1.170 -10.570 1.111 0.00 0.00 H+0 HETATM 325 H UNK 0 2.389 -9.788 0.131 0.00 0.00 H+0 HETATM 326 H UNK 0 1.178 -9.981 -1.843 0.00 0.00 H+0 CONECT 1 2 180 181 182 CONECT 2 1 3 4 183 CONECT 3 2 184 185 186 CONECT 4 2 5 187 188 CONECT 5 4 6 178 189 CONECT 6 5 7 190 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 191 CONECT 10 9 11 192 193 CONECT 11 10 12 13 CONECT 12 11 194 195 CONECT 13 11 CONECT 14 9 15 196 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 25 197 CONECT 18 17 19 198 199 CONECT 19 18 20 24 CONECT 20 19 21 200 CONECT 21 20 22 201 CONECT 22 21 23 202 CONECT 23 22 24 203 CONECT 24 23 19 204 CONECT 25 17 26 205 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 206 CONECT 29 28 30 31 207 CONECT 30 29 208 209 210 CONECT 31 29 211 CONECT 32 28 33 212 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 38 213 CONECT 36 35 37 214 215 CONECT 37 36 216 CONECT 38 35 39 217 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 52 218 CONECT 42 41 43 219 220 CONECT 43 42 44 51 CONECT 44 43 45 221 CONECT 45 44 46 222 CONECT 46 45 47 51 CONECT 47 46 48 223 CONECT 48 47 49 224 CONECT 49 48 50 225 CONECT 50 49 51 226 CONECT 51 50 43 46 CONECT 52 41 53 227 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 64 228 CONECT 56 55 57 229 230 CONECT 57 56 58 63 CONECT 58 57 59 231 CONECT 59 58 60 232 CONECT 60 59 61 62 CONECT 61 60 233 CONECT 62 60 63 234 CONECT 63 62 57 235 CONECT 64 55 65 236 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 237 CONECT 68 67 69 238 239 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 240 CONECT 72 67 73 241 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 242 243 CONECT 76 75 77 244 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 82 245 CONECT 80 79 81 246 247 CONECT 81 80 248 CONECT 82 79 83 249 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 88 250 CONECT 86 85 87 251 252 CONECT 87 86 253 CONECT 88 85 89 254 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 95 255 CONECT 92 91 93 94 256 CONECT 93 92 257 258 259 CONECT 94 92 260 261 262 CONECT 95 91 96 263 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 101 264 CONECT 99 98 100 265 266 CONECT 100 99 267 CONECT 101 98 102 268 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 108 CONECT 105 104 106 269 CONECT 106 105 107 CONECT 107 106 108 109 CONECT 108 107 104 CONECT 109 107 110 114 270 CONECT 110 109 111 271 272 CONECT 111 110 112 113 CONECT 112 111 273 274 CONECT 113 111 CONECT 114 109 115 275 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 118 121 CONECT 118 117 119 276 CONECT 119 118 120 CONECT 120 119 121 122 CONECT 121 120 117 CONECT 122 120 123 125 277 CONECT 123 122 124 278 279 CONECT 124 123 280 CONECT 125 122 126 281 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 282 283 CONECT 129 128 130 284 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 133 140 285 CONECT 133 132 134 286 287 CONECT 134 133 135 139 CONECT 135 134 136 288 CONECT 136 135 137 289 CONECT 137 136 138 290 CONECT 138 137 139 291 CONECT 139 138 134 292 CONECT 140 132 141 293 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 144 149 294 CONECT 144 143 145 295 296 CONECT 145 144 146 297 298 CONECT 146 145 147 148 CONECT 147 146 299 300 CONECT 148 146 CONECT 149 143 150 301 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 153 302 303 CONECT 153 152 154 304 CONECT 154 153 155 156 CONECT 155 154 CONECT 156 154 157 160 CONECT 157 156 158 305 CONECT 158 157 159 CONECT 159 158 160 161 CONECT 160 159 156 CONECT 161 159 162 166 306 CONECT 162 161 163 307 308 CONECT 163 162 164 165 309 CONECT 164 163 310 311 312 CONECT 165 163 313 314 315 CONECT 166 161 167 316 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 170 173 317 CONECT 170 169 171 318 319 CONECT 171 170 172 320 321 CONECT 172 171 173 322 323 CONECT 173 172 174 169 CONECT 174 173 175 176 CONECT 175 174 CONECT 176 174 177 324 325 CONECT 177 176 178 326 CONECT 178 177 179 5 CONECT 179 178 CONECT 180 1 CONECT 181 1 CONECT 182 1 CONECT 183 2 CONECT 184 3 CONECT 185 3 CONECT 186 3 CONECT 187 4 CONECT 188 4 CONECT 189 5 CONECT 190 6 CONECT 191 9 CONECT 192 10 CONECT 193 10 CONECT 194 12 CONECT 195 12 CONECT 196 14 CONECT 197 17 CONECT 198 18 CONECT 199 18 CONECT 200 20 CONECT 201 21 CONECT 202 22 CONECT 203 23 CONECT 204 24 CONECT 205 25 CONECT 206 28 CONECT 207 29 CONECT 208 30 CONECT 209 30 CONECT 210 30 CONECT 211 31 CONECT 212 32 CONECT 213 35 CONECT 214 36 CONECT 215 36 CONECT 216 37 CONECT 217 38 CONECT 218 41 CONECT 219 42 CONECT 220 42 CONECT 221 44 CONECT 222 45 CONECT 223 47 CONECT 224 48 CONECT 225 49 CONECT 226 50 CONECT 227 52 CONECT 228 55 CONECT 229 56 CONECT 230 56 CONECT 231 58 CONECT 232 59 CONECT 233 61 CONECT 234 62 CONECT 235 63 CONECT 236 64 CONECT 237 67 CONECT 238 68 CONECT 239 68 CONECT 240 71 CONECT 241 72 CONECT 242 75 CONECT 243 75 CONECT 244 76 CONECT 245 79 CONECT 246 80 CONECT 247 80 CONECT 248 81 CONECT 249 82 CONECT 250 85 CONECT 251 86 CONECT 252 86 CONECT 253 87 CONECT 254 88 CONECT 255 91 CONECT 256 92 CONECT 257 93 CONECT 258 93 CONECT 259 93 CONECT 260 94 CONECT 261 94 CONECT 262 94 CONECT 263 95 CONECT 264 98 CONECT 265 99 CONECT 266 99 CONECT 267 100 CONECT 268 101 CONECT 269 105 CONECT 270 109 CONECT 271 110 CONECT 272 110 CONECT 273 112 CONECT 274 112 CONECT 275 114 CONECT 276 118 CONECT 277 122 CONECT 278 123 CONECT 279 123 CONECT 280 124 CONECT 281 125 CONECT 282 128 CONECT 283 128 CONECT 284 129 CONECT 285 132 CONECT 286 133 CONECT 287 133 CONECT 288 135 CONECT 289 136 CONECT 290 137 CONECT 291 138 CONECT 292 139 CONECT 293 140 CONECT 294 143 CONECT 295 144 CONECT 296 144 CONECT 297 145 CONECT 298 145 CONECT 299 147 CONECT 300 147 CONECT 301 149 CONECT 302 152 CONECT 303 152 CONECT 304 153 CONECT 305 157 CONECT 306 161 CONECT 307 162 CONECT 308 162 CONECT 309 163 CONECT 310 164 CONECT 311 164 CONECT 312 164 CONECT 313 165 CONECT 314 165 CONECT 315 165 CONECT 316 166 CONECT 317 169 CONECT 318 170 CONECT 319 170 CONECT 320 171 CONECT 321 171 CONECT 322 172 CONECT 323 172 CONECT 324 176 CONECT 325 176 CONECT 326 177 MASTER 0 0 0 0 0 0 0 0 326 0 670 0 END SMILES for NP0016987 (Oscillacyclamide B)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H] INCHI for NP0016987 (Oscillacyclamide B)InChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,82+,91+,92+/m1/s1 3D Structure for NP0016987 (Oscillacyclamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C113H147N29O34S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2551.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2549.98274 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-18-(2-carbamoylethyl)-2,43-bis(carbamoylmethyl)-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-[(1H-indol-3-yl)methyl]-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-(propan-2-yl)-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosaazapentacyclo[77.2.1.1^{5,8}.1^{24,27}.0^{31,35}]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-18-(2-carbamoylethyl)-2,43-bis(carbamoylmethyl)-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-73-isopropyl-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosaazapentacyclo[77.2.1.1^{5,8}.1^{24,27}.0^{31,35}]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C2=CSC(=N2)[C@H](CC(N)=O)NC(=O)C2=CSC(=N2)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C2=CSC1=N2)C(C)C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64?,65?,66?,67?,68?,69?,70?,71?,72?,73+,74?,75?,76?,77?,78?,82?,91?,92+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RZFSXQCTAPBBLA-QVGQHJDDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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