Showing NP-Card for Ohmyungsamycin B (NP0012282)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:42:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012282 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ohmyungsamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ohmyungsamycin B is found in Streptomyces sp. Based on a literature review very few articles have been published on Ohmyungsamycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012282 (Ohmyungsamycin B)
Mrv1652307012121593D
226229 0 0 0 0 999 V2000
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36137 1 6 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
38141 1 0 0 0 0
38142 1 0 0 0 0
38143 1 0 0 0 0
42144 1 6 0 0 0
43145 1 0 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
44148 1 1 0 0 0
45149 1 0 0 0 0
48150 1 6 0 0 0
49151 1 0 0 0 0
52152 1 1 0 0 0
53153 1 1 0 0 0
54154 1 0 0 0 0
54155 1 0 0 0 0
54156 1 0 0 0 0
55157 1 0 0 0 0
55158 1 0 0 0 0
55159 1 0 0 0 0
57160 1 0 0 0 0
57161 1 0 0 0 0
57162 1 0 0 0 0
58163 1 0 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
59166 1 1 0 0 0
60167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
65173 1 0 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 6 0 0 0
67177 1 1 0 0 0
68178 1 0 0 0 0
68179 1 0 0 0 0
68180 1 0 0 0 0
69181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 6 0 0 0
74184 1 6 0 0 0
75185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
76188 1 0 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
81194 1 6 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
83197 1 1 0 0 0
84198 1 0 0 0 0
84199 1 0 0 0 0
84200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
85203 1 0 0 0 0
88204 1 0 0 0 0
89205 1 6 0 0 0
90206 1 1 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
92210 1 0 0 0 0
92211 1 0 0 0 0
92212 1 0 0 0 0
96213 1 0 0 0 0
96214 1 0 0 0 0
96215 1 0 0 0 0
97216 1 6 0 0 0
98217 1 1 0 0 0
99218 1 0 0 0 0
99219 1 0 0 0 0
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100221 1 0 0 0 0
100222 1 0 0 0 0
100223 1 0 0 0 0
104224 1 0 0 0 0
104225 1 0 0 0 0
104226 1 0 0 0 0
M END
3D MOL for NP0012282 (Ohmyungsamycin B)
RDKit 3D
226229 0 0 0 0 0 0 0 0999 V2000
-8.6660 3.1179 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0832 2.6732 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8192 4.1003 1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 3.5070 0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8185 4.3660 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7428 4.7654 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3394 2.2704 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0112 1.3652 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.7514 -0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1931 0.2709 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -0.3798 -1.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8539 0.2539 -1.7019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0167 0.1960 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -0.4163 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3308 0.7496 -1.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1184 0.8516 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4447 0.6250 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3738 0.2303 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8813 0.8860 1.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5790 2.3249 2.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2993 3.3019 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1108 2.5453 3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1852 0.4974 2.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3039 1.0884 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0362 -0.3912 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2181 0.4209 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -1.2817 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0975 -3.6217 -2.0754 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.1838 -4.9518 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
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43146 1 0
43147 1 0
44148 1 1
45149 1 0
48150 1 6
49151 1 0
52152 1 1
53153 1 1
54154 1 0
54155 1 0
54156 1 0
55157 1 0
55158 1 0
55159 1 0
57160 1 0
57161 1 0
57162 1 0
58163 1 0
58164 1 0
58165 1 0
59166 1 1
60167 1 0
60168 1 0
60169 1 0
61170 1 0
61171 1 0
61172 1 0
65173 1 0
65174 1 0
65175 1 0
66176 1 6
67177 1 1
68178 1 0
68179 1 0
68180 1 0
69181 1 0
72182 1 0
73183 1 6
74184 1 6
75185 1 0
75186 1 0
75187 1 0
76188 1 0
76189 1 0
76190 1 0
80191 1 0
80192 1 0
80193 1 0
81194 1 6
82195 1 0
82196 1 0
83197 1 1
84198 1 0
84199 1 0
84200 1 0
85201 1 0
85202 1 0
85203 1 0
88204 1 0
89205 1 6
90206 1 1
91207 1 0
91208 1 0
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92210 1 0
92211 1 0
92212 1 0
96213 1 0
96214 1 0
96215 1 0
97216 1 6
98217 1 1
99218 1 0
99219 1 0
99220 1 0
100221 1 0
100222 1 0
100223 1 0
104224 1 0
104225 1 0
104226 1 0
M END
3D SDF for NP0012282 (Ohmyungsamycin B)
Mrv1652307012121593D
226229 0 0 0 0 999 V2000
-8.6660 3.1179 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0832 2.6732 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8924 2.0877 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2603 1.9356 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0633 1.3510 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4874 0.9145 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1310 1.0741 -2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1418 1.0943 -3.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0294 1.6819 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.1566 -1.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9212 1.3694 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7314 2.2495 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.6106 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 3.5746 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 4.2232 -1.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1777 5.1815 -2.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7023 5.8281 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 6.2831 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 4.8896 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 4.4091 -2.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7283 6.0066 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5239 6.9944 1.4623 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8418 6.6863 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 8.3900 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 8.9221 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 10.2047 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 11.0606 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 10.5849 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3878 4.8049 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 4.3150 1.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 4.1003 1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 3.5070 0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8185 4.3660 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7428 4.7654 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 5.5012 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 2.2704 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 2.1133 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 1.3652 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.7514 -0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1931 0.2709 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -0.3798 -1.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8539 0.2539 -1.7019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0167 0.1960 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -0.4163 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3308 0.7496 -1.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1184 0.8516 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4447 0.6250 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3738 0.2303 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8813 0.8860 1.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5790 2.3249 2.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2993 3.3019 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1108 2.5453 3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1852 0.4974 2.0066 N 0 0 2 0 0 0 0 0 0 0 0 0
12.3039 1.0884 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3634 -0.9213 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0036 -0.2285 -2.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0362 -0.3912 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2181 0.4209 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -1.2817 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 -0.9360 -2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 -2.4650 -2.7753 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 -2.6161 -4.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -3.6217 -2.0754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6128 -3.6601 -2.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1838 -4.9518 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 -3.7281 -3.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -3.6786 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -3.2675 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -4.1206 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -5.3894 -0.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0110 -6.5256 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9311 -6.5943 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.8485 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -5.6074 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 -6.4114 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0717 -5.0365 1.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 -4.6176 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6508 -6.0058 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1665 -7.1515 0.6131 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.0550 -3.7795 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 -2.5845 0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 -3.7961 1.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 -4.2948 1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4986 -4.6612 2.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7872 -5.1972 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -5.7933 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -3.4222 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 -3.4358 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2280 -2.6201 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7242 -1.4083 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9449 -1.3707 1.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0170 -2.0904 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2173 -1.7250 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 -0.5393 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -1.1165 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3562 0.7885 0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 1.7488 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3103 1.6561 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2621 2.2840 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3022 4.0061 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8104 3.3964 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7114 2.2721 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1274 1.2013 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1211 0.4572 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1302 6.8474 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0696 5.9746 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 8.2697 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 10.5412 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 12.0765 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 11.2978 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 8.9304 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6311 4.1226 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 4.8708 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
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30133 1 0 0 0 0
31134 1 0 0 0 0
34135 1 0 0 0 0
35136 1 6 0 0 0
36137 1 6 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
38141 1 0 0 0 0
38142 1 0 0 0 0
38143 1 0 0 0 0
42144 1 6 0 0 0
43145 1 0 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
44148 1 1 0 0 0
45149 1 0 0 0 0
48150 1 6 0 0 0
49151 1 0 0 0 0
52152 1 1 0 0 0
53153 1 1 0 0 0
54154 1 0 0 0 0
54155 1 0 0 0 0
54156 1 0 0 0 0
55157 1 0 0 0 0
55158 1 0 0 0 0
55159 1 0 0 0 0
57160 1 0 0 0 0
57161 1 0 0 0 0
57162 1 0 0 0 0
58163 1 0 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
59166 1 1 0 0 0
60167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
65173 1 0 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 6 0 0 0
67177 1 1 0 0 0
68178 1 0 0 0 0
68179 1 0 0 0 0
68180 1 0 0 0 0
69181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 6 0 0 0
74184 1 6 0 0 0
75185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
76188 1 0 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
81194 1 6 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
83197 1 1 0 0 0
84198 1 0 0 0 0
84199 1 0 0 0 0
84200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
85203 1 0 0 0 0
88204 1 0 0 0 0
89205 1 6 0 0 0
90206 1 1 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
92210 1 0 0 0 0
92211 1 0 0 0 0
92212 1 0 0 0 0
96213 1 0 0 0 0
96214 1 0 0 0 0
96215 1 0 0 0 0
97216 1 6 0 0 0
98217 1 1 0 0 0
99218 1 0 0 0 0
99219 1 0 0 0 0
99220 1 0 0 0 0
100221 1 0 0 0 0
100222 1 0 0 0 0
100223 1 0 0 0 0
104224 1 0 0 0 0
104225 1 0 0 0 0
104226 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012282
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C1C(OC([H])([H])[H])=C([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95)/t45-,46-,50+,51+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
> <INCHI_KEY>
ZPVRUILMJQYFOY-RBUFGWINSA-N
> <FORMULA>
C76H121N13O16
> <MOLECULAR_WEIGHT>
1472.879
> <EXACT_MASS>
1471.905424868
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
226
> <JCHEM_AVERAGE_POLARIZABILITY>
161.27207477181798
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(dimethylamino)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methylbutanamide
> <JCHEM_LOGP>
4.435037570333331
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.669558399482614
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.274197886352495
> <JCHEM_PKA_STRONGEST_BASIC>
8.031211389727218
> <JCHEM_POLAR_SURFACE_AREA>
379.9599999999999
> <JCHEM_REFRACTIVITY>
393.4956
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(dimethylamino)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methylbutanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012282 (Ohmyungsamycin B)
RDKit 3D
226229 0 0 0 0 0 0 0 0999 V2000
-8.6660 3.1179 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0832 2.6732 0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8924 2.0877 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2603 1.9356 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0633 1.3510 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4874 0.9145 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1310 1.0741 -2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4097 0.7351 -3.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 1.0943 -3.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0294 1.6819 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.1566 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 1.3694 -0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7314 2.2495 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.6106 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 3.5746 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 4.2232 -1.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1777 5.1815 -2.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7023 5.8281 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 6.2831 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 4.8896 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 4.4091 -2.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 5.8836 -0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 6.0066 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5239 6.9944 1.4623 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8418 6.6863 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 8.3900 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 8.9221 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 10.2047 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 11.0606 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 10.5849 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 9.2763 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 4.8049 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 4.3150 1.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 4.1003 1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 3.5070 0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8185 4.3660 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7428 4.7654 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 5.5012 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 2.2704 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 2.1133 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 1.3652 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.7514 -0.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1931 0.2709 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -0.3798 -1.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8539 0.2539 -1.7019 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0167 0.1960 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -0.4163 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3308 0.7496 -1.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1184 0.8516 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4447 0.6250 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3738 0.2303 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8813 0.8860 1.6982 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5790 2.3249 2.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2993 3.3019 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1108 2.5453 3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1852 0.4974 2.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3039 1.0884 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3634 -0.9213 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0036 -0.2285 -2.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0362 -0.3912 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2181 0.4209 -2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -1.2817 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 -0.9360 -2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 -2.4650 -2.7753 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 -2.6161 -4.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -3.6217 -2.0754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6128 -3.6601 -2.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1838 -4.9518 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 -3.7281 -3.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -3.6786 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -3.2675 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -4.1206 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -5.3894 -0.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0110 -6.5256 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9311 -6.5943 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.8485 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -5.6074 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 -6.4114 1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0717 -5.0365 1.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 -4.6176 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -4.7984 0.4780 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6508 -6.0058 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 -7.1515 0.6131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6277 -8.2348 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -7.9003 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 -3.7795 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 -2.5845 0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 -3.7961 1.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 -4.2948 1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4986 -4.6612 2.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7872 -5.1972 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -5.7933 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -3.4222 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 -3.4358 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2280 -2.6201 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 -3.0944 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7242 -1.4083 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9449 -1.3707 1.1998 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0170 -2.0904 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2173 -1.7250 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 -0.5393 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -1.1165 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3562 0.7885 0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3316 1.7488 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3103 1.6561 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2621 2.2840 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3022 4.0061 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8104 3.3964 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7114 2.2721 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1274 1.2013 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1211 0.4572 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7705 0.2704 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3345 0.9326 -3.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 3.1307 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 2.4537 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 0.5401 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 4.3031 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 3.4444 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1322 4.7148 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3232 5.0584 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 6.2827 -3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9898 6.6549 -3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 6.9672 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 5.8900 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3430 6.9125 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 6.8474 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 6.6115 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 6.7529 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 5.9746 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 8.2697 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2307 10.5412 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 12.0765 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 11.2978 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 8.9304 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 3.9605 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 3.1668 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 3.7076 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 5.7878 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 4.1226 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 4.8708 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 5.6719 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 6.4322 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 5.3815 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 1.4632 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 0.7989 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 0.6350 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 -0.8278 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -0.8311 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 0.7685 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3351 1.6868 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4610 1.2016 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1744 0.2606 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4844 2.4849 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7032 2.8336 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5251 4.0463 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0429 3.9241 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6671 3.5039 3.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2560 2.6458 4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7176 1.6831 3.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2086 0.4539 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5823 2.0917 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3105 1.0658 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9155 -1.4119 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4000 -1.4582 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9427 -1.1001 3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1851 -1.2085 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 -0.9888 -3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 -0.8901 -4.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 0.5968 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0801 -0.2486 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4059 1.4254 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9757 0.6327 -4.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 -2.0633 -4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 -3.6639 -4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 -2.1336 -4.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 -4.5651 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 -2.8436 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2749 -5.0264 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 -5.8569 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 -5.0439 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 -4.6401 -3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -3.4341 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 -5.3364 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 -6.3050 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 -6.7809 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -5.7185 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012282 (Ohmyungsamycin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.666 3.118 2.015 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.083 2.673 0.803 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.892 2.088 -0.145 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.260 1.936 0.074 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.063 1.351 -0.882 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.487 0.915 -2.069 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.131 1.074 -2.265 0.00 0.00 C+0 HETATM 8 N UNK 0 -8.410 0.735 -3.344 0.00 0.00 N+0 HETATM 9 C UNK 0 -7.142 1.094 -3.103 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.029 1.682 -1.833 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.804 2.157 -1.281 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.921 1.369 -0.430 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.731 2.249 -0.027 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.901 1.611 0.706 0.00 0.00 O+0 HETATM 15 N UNK 0 -3.487 3.575 -0.353 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.104 4.223 -1.578 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.178 5.181 -2.098 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.702 5.828 -3.395 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.493 6.283 -1.111 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.770 4.890 -1.529 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.953 4.409 -2.435 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.232 5.884 -0.749 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.728 6.007 0.584 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.524 6.994 1.462 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.842 6.686 1.600 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.173 8.390 1.227 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.066 8.922 1.901 0.00 0.00 C+0 HETATM 28 C UNK 0 0.368 10.205 1.778 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.306 11.061 0.942 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.408 10.585 0.251 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.823 9.276 0.398 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.388 4.805 1.326 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.395 4.315 1.996 0.00 0.00 O+0 HETATM 34 N UNK 0 0.819 4.100 1.443 0.00 0.00 N+0 HETATM 35 C UNK 0 1.665 3.507 0.461 0.00 0.00 C+0 HETATM 36 C UNK 0 2.818 4.366 -0.006 0.00 0.00 C+0 HETATM 37 C UNK 0 3.743 4.765 1.128 0.00 0.00 C+0 HETATM 38 C UNK 0 2.435 5.501 -0.906 0.00 0.00 C+0 HETATM 39 C UNK 0 2.339 2.270 1.016 0.00 0.00 C+0 HETATM 40 O UNK 0 2.248 2.113 2.256 0.00 0.00 O+0 HETATM 41 O UNK 0 3.011 1.365 0.255 0.00 0.00 O+0 HETATM 42 C UNK 0 2.604 0.751 -0.951 0.00 0.00 C+0 HETATM 43 C UNK 0 1.193 0.271 -0.823 0.00 0.00 C+0 HETATM 44 C UNK 0 3.593 -0.380 -1.252 0.00 0.00 C+0 HETATM 45 N UNK 0 4.854 0.254 -1.702 0.00 0.00 N+0 HETATM 46 C UNK 0 6.017 0.196 -0.921 0.00 0.00 C+0 HETATM 47 O UNK 0 5.882 -0.416 0.215 0.00 0.00 O+0 HETATM 48 C UNK 0 7.331 0.750 -1.260 0.00 0.00 C+0 HETATM 49 N UNK 0 8.118 0.852 -0.040 0.00 0.00 N+0 HETATM 50 C UNK 0 9.445 0.625 0.269 0.00 0.00 C+0 HETATM 51 O UNK 0 10.374 0.230 -0.450 0.00 0.00 O+0 HETATM 52 C UNK 0 9.881 0.886 1.698 0.00 0.00 C+0 HETATM 53 C UNK 0 9.579 2.325 2.071 0.00 0.00 C+0 HETATM 54 C UNK 0 10.299 3.302 1.166 0.00 0.00 C+0 HETATM 55 C UNK 0 10.111 2.545 3.471 0.00 0.00 C+0 HETATM 56 N UNK 0 11.185 0.497 2.007 0.00 0.00 N+0 HETATM 57 C UNK 0 12.304 1.088 1.391 0.00 0.00 C+0 HETATM 58 C UNK 0 11.363 -0.921 2.203 0.00 0.00 C+0 HETATM 59 C UNK 0 8.004 -0.229 -2.235 0.00 0.00 C+0 HETATM 60 C UNK 0 7.036 -0.391 -3.421 0.00 0.00 C+0 HETATM 61 C UNK 0 9.218 0.421 -2.909 0.00 0.00 C+0 HETATM 62 C UNK 0 3.047 -1.282 -2.282 0.00 0.00 C+0 HETATM 63 O UNK 0 1.916 -0.936 -2.808 0.00 0.00 O+0 HETATM 64 N UNK 0 3.581 -2.465 -2.775 0.00 0.00 N+0 HETATM 65 C UNK 0 3.640 -2.616 -4.258 0.00 0.00 C+0 HETATM 66 C UNK 0 4.098 -3.622 -2.075 0.00 0.00 C+0 HETATM 67 C UNK 0 5.613 -3.660 -2.277 0.00 0.00 C+0 HETATM 68 C UNK 0 6.184 -4.952 -1.696 0.00 0.00 C+0 HETATM 69 O UNK 0 5.920 -3.728 -3.650 0.00 0.00 O+0 HETATM 70 C UNK 0 3.826 -3.679 -0.648 0.00 0.00 C+0 HETATM 71 O UNK 0 4.774 -3.268 0.137 0.00 0.00 O+0 HETATM 72 N UNK 0 2.665 -4.121 0.014 0.00 0.00 N+0 HETATM 73 C UNK 0 1.994 -5.389 -0.101 0.00 0.00 C+0 HETATM 74 C UNK 0 3.011 -6.526 -0.246 0.00 0.00 C+0 HETATM 75 C UNK 0 3.931 -6.594 0.956 0.00 0.00 C+0 HETATM 76 C UNK 0 2.355 -7.848 -0.529 0.00 0.00 C+0 HETATM 77 C UNK 0 1.169 -5.607 1.123 0.00 0.00 C+0 HETATM 78 O UNK 0 1.705 -6.411 1.978 0.00 0.00 O+0 HETATM 79 N UNK 0 -0.072 -5.037 1.395 0.00 0.00 N+0 HETATM 80 C UNK 0 -0.300 -4.618 2.795 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.160 -4.798 0.478 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.651 -6.006 -0.175 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.167 -7.152 0.613 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.628 -8.235 -0.418 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.086 -7.900 1.403 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.055 -3.780 1.009 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.530 -2.584 0.910 0.00 0.00 O+0 HETATM 88 N UNK 0 -3.308 -3.796 1.587 0.00 0.00 N+0 HETATM 89 C UNK 0 -4.588 -4.295 1.115 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.499 -4.661 2.229 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.787 -5.197 1.732 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.821 -5.793 3.030 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.117 -3.422 0.051 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.244 -3.436 -0.973 0.00 0.00 O+0 HETATM 95 N UNK 0 -6.228 -2.620 -0.175 0.00 0.00 N+0 HETATM 96 C UNK 0 -7.061 -3.094 -1.341 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.724 -1.408 0.381 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.945 -1.371 1.200 0.00 0.00 C+0 HETATM 99 C UNK 0 -8.017 -2.090 2.487 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.217 -1.725 0.438 0.00 0.00 C+0 HETATM 101 C UNK 0 -5.729 -0.539 1.068 0.00 0.00 C+0 HETATM 102 O UNK 0 -5.132 -1.117 2.056 0.00 0.00 O+0 HETATM 103 N UNK 0 -5.356 0.789 0.803 0.00 0.00 N+0 HETATM 104 C UNK 0 -5.332 1.749 1.945 0.00 0.00 C+0 HETATM 105 C UNK 0 -8.310 1.656 -1.322 0.00 0.00 C+0 HETATM 106 H UNK 0 -9.262 2.284 2.489 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.302 4.006 1.838 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.810 3.396 2.675 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.711 2.272 0.993 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.127 1.201 -0.776 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.121 0.457 -2.818 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.771 0.270 -4.230 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.335 0.933 -3.813 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.054 3.131 -0.728 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.160 2.454 -2.180 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.479 0.540 -1.088 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.575 4.303 0.461 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.098 3.444 -2.419 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.132 4.715 -2.343 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.323 5.058 -4.109 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.588 6.283 -3.911 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.990 6.655 -3.212 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.632 6.967 -1.013 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.825 5.890 -0.132 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.343 6.912 -1.476 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.130 6.847 -1.274 0.00 0.00 H+0 HETATM 127 H UNK 0 0.266 6.612 0.547 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.087 6.753 2.502 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.070 5.975 2.216 0.00 0.00 H+0 HETATM 130 H UNK 0 0.496 8.270 2.574 0.00 0.00 H+0 HETATM 131 H UNK 0 1.231 10.541 2.333 0.00 0.00 H+0 HETATM 132 H UNK 0 0.053 12.076 0.853 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.900 11.298 -0.394 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.679 8.930 -0.143 0.00 0.00 H+0 HETATM 135 H UNK 0 1.175 3.961 2.458 0.00 0.00 H+0 HETATM 136 H UNK 0 1.146 3.167 -0.450 0.00 0.00 H+0 HETATM 137 H UNK 0 3.487 3.708 -0.663 0.00 0.00 H+0 HETATM 138 H UNK 0 4.140 5.788 0.881 0.00 0.00 H+0 HETATM 139 H UNK 0 4.631 4.123 1.221 0.00 0.00 H+0 HETATM 140 H UNK 0 3.230 4.871 2.098 0.00 0.00 H+0 HETATM 141 H UNK 0 3.212 5.672 -1.706 0.00 0.00 H+0 HETATM 142 H UNK 0 2.507 6.432 -0.271 0.00 0.00 H+0 HETATM 143 H UNK 0 1.434 5.381 -1.347 0.00 0.00 H+0 HETATM 144 H UNK 0 2.702 1.463 -1.804 0.00 0.00 H+0 HETATM 145 H UNK 0 0.738 0.799 0.062 0.00 0.00 H+0 HETATM 146 H UNK 0 0.613 0.635 -1.702 0.00 0.00 H+0 HETATM 147 H UNK 0 1.099 -0.828 -0.667 0.00 0.00 H+0 HETATM 148 H UNK 0 3.805 -0.831 -0.286 0.00 0.00 H+0 HETATM 149 H UNK 0 4.838 0.769 -2.612 0.00 0.00 H+0 HETATM 150 H UNK 0 7.335 1.687 -1.782 0.00 0.00 H+0 HETATM 151 H UNK 0 7.461 1.202 0.774 0.00 0.00 H+0 HETATM 152 H UNK 0 9.174 0.261 2.297 0.00 0.00 H+0 HETATM 153 H UNK 0 8.484 2.485 2.092 0.00 0.00 H+0 HETATM 154 H UNK 0 10.703 2.834 0.253 0.00 0.00 H+0 HETATM 155 H UNK 0 9.525 4.046 0.810 0.00 0.00 H+0 HETATM 156 H UNK 0 11.043 3.924 1.706 0.00 0.00 H+0 HETATM 157 H UNK 0 10.667 3.504 3.552 0.00 0.00 H+0 HETATM 158 H UNK 0 9.256 2.646 4.200 0.00 0.00 H+0 HETATM 159 H UNK 0 10.718 1.683 3.791 0.00 0.00 H+0 HETATM 160 H UNK 0 13.209 0.454 1.678 0.00 0.00 H+0 HETATM 161 H UNK 0 12.582 2.092 1.800 0.00 0.00 H+0 HETATM 162 H UNK 0 12.310 1.066 0.295 0.00 0.00 H+0 HETATM 163 H UNK 0 11.915 -1.412 1.381 0.00 0.00 H+0 HETATM 164 H UNK 0 10.400 -1.458 2.302 0.00 0.00 H+0 HETATM 165 H UNK 0 11.943 -1.100 3.136 0.00 0.00 H+0 HETATM 166 H UNK 0 8.185 -1.208 -1.821 0.00 0.00 H+0 HETATM 167 H UNK 0 6.168 -0.989 -3.202 0.00 0.00 H+0 HETATM 168 H UNK 0 7.617 -0.890 -4.269 0.00 0.00 H+0 HETATM 169 H UNK 0 6.790 0.597 -3.845 0.00 0.00 H+0 HETATM 170 H UNK 0 10.080 -0.249 -2.983 0.00 0.00 H+0 HETATM 171 H UNK 0 9.406 1.425 -2.516 0.00 0.00 H+0 HETATM 172 H UNK 0 8.976 0.633 -4.014 0.00 0.00 H+0 HETATM 173 H UNK 0 2.789 -2.063 -4.718 0.00 0.00 H+0 HETATM 174 H UNK 0 3.553 -3.664 -4.559 0.00 0.00 H+0 HETATM 175 H UNK 0 4.560 -2.134 -4.641 0.00 0.00 H+0 HETATM 176 H UNK 0 3.737 -4.565 -2.611 0.00 0.00 H+0 HETATM 177 H UNK 0 6.128 -2.844 -1.750 0.00 0.00 H+0 HETATM 178 H UNK 0 7.275 -5.026 -1.933 0.00 0.00 H+0 HETATM 179 H UNK 0 5.744 -5.857 -2.188 0.00 0.00 H+0 HETATM 180 H UNK 0 5.984 -5.044 -0.622 0.00 0.00 H+0 HETATM 181 H UNK 0 5.669 -4.640 -3.927 0.00 0.00 H+0 HETATM 182 H UNK 0 2.191 -3.434 0.706 0.00 0.00 H+0 HETATM 183 H UNK 0 1.368 -5.336 -1.018 0.00 0.00 H+0 HETATM 184 H UNK 0 3.668 -6.305 -1.105 0.00 0.00 H+0 HETATM 185 H UNK 0 5.003 -6.781 0.650 0.00 0.00 H+0 HETATM 186 H UNK 0 3.894 -5.718 1.601 0.00 0.00 H+0 HETATM 187 H UNK 0 3.675 -7.530 1.528 0.00 0.00 H+0 HETATM 188 H UNK 0 1.481 -7.736 -1.191 0.00 0.00 H+0 HETATM 189 H UNK 0 2.151 -8.427 0.398 0.00 0.00 H+0 HETATM 190 H UNK 0 3.087 -8.462 -1.134 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.370 -4.575 3.041 0.00 0.00 H+0 HETATM 192 H UNK 0 0.108 -3.590 2.903 0.00 0.00 H+0 HETATM 193 H UNK 0 0.291 -5.268 3.478 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.620 -4.231 -0.416 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.741 -6.439 -0.727 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.316 -5.757 -1.049 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.044 -7.003 1.229 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.378 -7.829 -1.100 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.109 -9.016 0.204 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.749 -8.685 -0.887 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.500 -8.929 1.648 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.189 -8.096 0.819 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.835 -7.399 2.333 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.387 -3.363 2.575 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.428 -5.298 0.583 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.601 -3.803 2.948 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.640 -6.166 1.203 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.370 -4.536 1.084 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.437 -5.479 2.620 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.738 -5.600 3.086 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.005 -6.763 2.562 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.278 -5.845 4.048 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.792 -3.830 -1.073 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.412 -3.468 -2.159 0.00 0.00 H+0 HETATM 215 H UNK 0 -7.596 -2.236 -1.806 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.002 -0.772 -0.540 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.099 -0.269 1.441 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.549 -3.058 2.432 0.00 0.00 H+0 HETATM 219 H UNK 0 -7.085 -2.107 3.066 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.717 -1.496 3.201 0.00 0.00 H+0 HETATM 221 H UNK 0 -9.398 -2.807 0.384 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.315 -1.193 -0.522 0.00 0.00 H+0 HETATM 223 H UNK 0 -10.051 -1.319 1.086 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.393 1.590 2.534 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.412 2.763 1.573 0.00 0.00 H+0 HETATM 226 H UNK 0 -6.154 1.595 2.654 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 CONECT 3 2 4 105 CONECT 4 3 5 109 CONECT 5 4 6 110 CONECT 6 5 7 111 CONECT 7 6 8 105 CONECT 8 7 9 112 CONECT 9 8 10 113 CONECT 10 9 11 105 CONECT 11 10 12 114 115 CONECT 12 11 13 103 116 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 117 CONECT 16 15 17 20 118 CONECT 17 16 18 19 119 CONECT 18 17 120 121 122 CONECT 19 17 123 124 125 CONECT 20 16 21 22 CONECT 21 20 CONECT 22 20 23 126 CONECT 23 22 24 32 127 CONECT 24 23 25 26 128 CONECT 25 24 129 CONECT 26 24 27 31 CONECT 27 26 28 130 CONECT 28 27 29 131 CONECT 29 28 30 132 CONECT 30 29 31 133 CONECT 31 30 26 134 CONECT 32 23 33 34 CONECT 33 32 CONECT 34 32 35 135 CONECT 35 34 36 39 136 CONECT 36 35 37 38 137 CONECT 37 36 138 139 140 CONECT 38 36 141 142 143 CONECT 39 35 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 44 144 CONECT 43 42 145 146 147 CONECT 44 42 45 62 148 CONECT 45 44 46 149 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 59 150 CONECT 49 48 50 151 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 152 CONECT 53 52 54 55 153 CONECT 54 53 154 155 156 CONECT 55 53 157 158 159 CONECT 56 52 57 58 CONECT 57 56 160 161 162 CONECT 58 56 163 164 165 CONECT 59 48 60 61 166 CONECT 60 59 167 168 169 CONECT 61 59 170 171 172 CONECT 62 44 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 173 174 175 CONECT 66 64 67 70 176 CONECT 67 66 68 69 177 CONECT 68 67 178 179 180 CONECT 69 67 181 CONECT 70 66 71 72 CONECT 71 70 CONECT 72 70 73 182 CONECT 73 72 74 77 183 CONECT 74 73 75 76 184 CONECT 75 74 185 186 187 CONECT 76 74 188 189 190 CONECT 77 73 78 79 CONECT 78 77 CONECT 79 77 80 81 CONECT 80 79 191 192 193 CONECT 81 79 82 86 194 CONECT 82 81 83 195 196 CONECT 83 82 84 85 197 CONECT 84 83 198 199 200 CONECT 85 83 201 202 203 CONECT 86 81 87 88 CONECT 87 86 CONECT 88 86 89 204 CONECT 89 88 90 93 205 CONECT 90 89 91 92 206 CONECT 91 90 207 208 209 CONECT 92 90 210 211 212 CONECT 93 89 94 95 CONECT 94 93 CONECT 95 93 96 97 CONECT 96 95 213 214 215 CONECT 97 95 98 101 216 CONECT 98 97 99 100 217 CONECT 99 98 218 219 220 CONECT 100 98 221 222 223 CONECT 101 97 102 103 CONECT 102 101 CONECT 103 101 104 12 CONECT 104 103 224 225 226 CONECT 105 10 3 7 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 4 CONECT 110 5 CONECT 111 6 CONECT 112 8 CONECT 113 9 CONECT 114 11 CONECT 115 11 CONECT 116 12 CONECT 117 15 CONECT 118 16 CONECT 119 17 CONECT 120 18 CONECT 121 18 CONECT 122 18 CONECT 123 19 CONECT 124 19 CONECT 125 19 CONECT 126 22 CONECT 127 23 CONECT 128 24 CONECT 129 25 CONECT 130 27 CONECT 131 28 CONECT 132 29 CONECT 133 30 CONECT 134 31 CONECT 135 34 CONECT 136 35 CONECT 137 36 CONECT 138 37 CONECT 139 37 CONECT 140 37 CONECT 141 38 CONECT 142 38 CONECT 143 38 CONECT 144 42 CONECT 145 43 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 45 CONECT 150 48 CONECT 151 49 CONECT 152 52 CONECT 153 53 CONECT 154 54 CONECT 155 54 CONECT 156 54 CONECT 157 55 CONECT 158 55 CONECT 159 55 CONECT 160 57 CONECT 161 57 CONECT 162 57 CONECT 163 58 CONECT 164 58 CONECT 165 58 CONECT 166 59 CONECT 167 60 CONECT 168 60 CONECT 169 60 CONECT 170 61 CONECT 171 61 CONECT 172 61 CONECT 173 65 CONECT 174 65 CONECT 175 65 CONECT 176 66 CONECT 177 67 CONECT 178 68 CONECT 179 68 CONECT 180 68 CONECT 181 69 CONECT 182 72 CONECT 183 73 CONECT 184 74 CONECT 185 75 CONECT 186 75 CONECT 187 75 CONECT 188 76 CONECT 189 76 CONECT 190 76 CONECT 191 80 CONECT 192 80 CONECT 193 80 CONECT 194 81 CONECT 195 82 CONECT 196 82 CONECT 197 83 CONECT 198 84 CONECT 199 84 CONECT 200 84 CONECT 201 85 CONECT 202 85 CONECT 203 85 CONECT 204 88 CONECT 205 89 CONECT 206 90 CONECT 207 91 CONECT 208 91 CONECT 209 91 CONECT 210 92 CONECT 211 92 CONECT 212 92 CONECT 213 96 CONECT 214 96 CONECT 215 96 CONECT 216 97 CONECT 217 98 CONECT 218 99 CONECT 219 99 CONECT 220 99 CONECT 221 100 CONECT 222 100 CONECT 223 100 CONECT 224 104 CONECT 225 104 CONECT 226 104 MASTER 0 0 0 0 0 0 0 0 226 0 458 0 END SMILES for NP0012282 (Ohmyungsamycin B)[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C1C(OC([H])([H])[H])=C([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0012282 (Ohmyungsamycin B)InChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95)/t45-,46-,50+,51+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 3D Structure for NP0012282 (Ohmyungsamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H121N13O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1472.8790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1471.90542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-(dimethylamino)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-pentakis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-(dimethylamino)-N-[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-6-[(R)-hydroxy(phenyl)methyl]-27-[(1R)-1-hydroxyethyl]-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-methylpropyl]-3-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC=CC2=C1C(C[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@H](O)C1=CC=CC=C1)C(C)C)C(C)C)C(C)C)=CN2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95)/t45-,46-,50+,51+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZPVRUILMJQYFOY-RBUFGWINSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002531 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440785 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73292643 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
