Showing NP-Card for Bergofungin D (NP0001806)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:38:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:19 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001806 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bergofungin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bergofungin D is found in Emericellopsis donezkii and Emericellopsis donezkii HKI 0059. Based on a literature review very few articles have been published on 2-{[hydroxy({4-hydroxy-1-[2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-3-methylbutylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropylidene}amino)-2-methylpropanoyl]pyrrolidin-2-yl})methylidene]amino}-N-{1-[4-hydroxy-2-({1-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl}pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001806 (Bergofungin D)
Mrv1652307012117063D
215217 0 0 0 0 999 V2000
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38142 1 0 0 0 0
38143 1 0 0 0 0
39144 1 6 0 0 0
40145 1 0 0 0 0
40146 1 0 0 0 0
40147 1 0 0 0 0
41148 1 0 0 0 0
41149 1 0 0 0 0
41150 1 0 0 0 0
42151 1 0 0 0 0
45152 1 0 0 0 0
45153 1 0 0 0 0
46154 1 0 0 0 0
49155 1 6 0 0 0
50156 1 0 0 0 0
54157 1 0 0 0 0
54158 1 0 0 0 0
54159 1 0 0 0 0
55160 1 0 0 0 0
55161 1 0 0 0 0
55162 1 0 0 0 0
56163 1 0 0 0 0
60164 1 0 0 0 0
60165 1 0 0 0 0
60166 1 0 0 0 0
61167 1 0 0 0 0
61168 1 0 0 0 0
61169 1 0 0 0 0
62170 1 0 0 0 0
65171 1 1 0 0 0
66172 1 0 0 0 0
68173 1 0 0 0 0
68174 1 0 0 0 0
68175 1 0 0 0 0
70176 1 6 0 0 0
71177 1 0 0 0 0
71178 1 0 0 0 0
71179 1 0 0 0 0
72180 1 0 0 0 0
72181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 1 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
75187 1 0 0 0 0
75188 1 0 0 0 0
75189 1 0 0 0 0
79190 1 0 0 0 0
79191 1 0 0 0 0
80192 1 6 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
82195 1 0 0 0 0
83196 1 6 0 0 0
86197 1 0 0 0 0
88198 1 0 0 0 0
88199 1 0 0 0 0
88200 1 0 0 0 0
89201 1 0 0 0 0
89202 1 0 0 0 0
89203 1 0 0 0 0
92204 1 0 0 0 0
93205 1 6 0 0 0
94206 1 0 0 0 0
94207 1 0 0 0 0
95208 1 0 0 0 0
96209 1 0 0 0 0
96210 1 0 0 0 0
98211 1 0 0 0 0
99212 1 0 0 0 0
100213 1 0 0 0 0
101214 1 0 0 0 0
102215 1 0 0 0 0
M END
3D MOL for NP0001806 (Bergofungin D)
RDKit 3D
215217 0 0 0 0 0 0 0 0999 V2000
8.7935 -1.9405 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 -1.0037 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2396 -1.7005 -1.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5289 -2.4070 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1030 -2.4140 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1680 -3.2770 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 -3.7146 -2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -3.7466 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4533 -4.6080 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3805 -4.2235 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 -3.1231 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 -2.2566 3.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -3.0211 2.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 -2.5148 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -2.2145 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 -3.1084 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -0.8650 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5802 0.0153 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 0.7803 -0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7722 2.1107 -0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 0.1529 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 -0.1247 -0.9237 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3053 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 1.0127 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -0.0402 -0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6529 0.4793 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4615 -0.0024 4.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5431 0.2857 3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 0.0706 1.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0409 -2.1790 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6900 -1.5548 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.8759 0.3904 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8993 1.0713 -1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2719 0.8746 -1.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1236 2.3841 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8449 0.2717 -2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9934 0.5225 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3634 0.4613 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1611 0.7232 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9619 0.0219 1.1106 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0903 0.3377 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1624 -1.4866 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2500 0.7292 1.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.1300 2.0922 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9033 2.4923 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1798 3.0795 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4845 4.3131 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7807 5.4510 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6735 6.5263 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7949 5.8133 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.9712 2.6435 -0.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.4977 1.2086 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2674 3.4643 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0130 -3.0658 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5042 -3.6368 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0598 -3.2525 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 -0.5632 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3727 -0.5846 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2087 0.5211 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7771 1.4462 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2990 2.7732 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4198 3.6740 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6717 2.3862 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3862 1.0582 -0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6400 0.2532 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5234 0.4650 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7949 -0.6684 0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1493 -1.3328 0.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2682 -2.2127 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4270 -2.0486 2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0495 -0.1360 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6397 1.0226 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3209 -0.1930 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9688 1.1077 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9907 1.0309 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0138 0.1180 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4616 1.7518 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9888 3.0860 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2785 3.3757 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7358 4.6196 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7968 5.5853 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4482 5.3342 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0494 4.0901 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 -2.9062 -3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7833 -1.9830 -4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4142 -1.4237 -4.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4305 -0.0903 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7918 -0.6538 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4702 -3.3890 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0034 -2.6496 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3150 -1.8249 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9467 -2.2127 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -4.3448 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 -4.9833 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8895 -5.5695 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4089 -5.1013 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4144 -4.0579 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -2.6139 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2992 -1.2172 3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 -1.7311 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -1.0120 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 0.7745 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -0.3943 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2208 0.7011 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 2.4380 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 -0.8164 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 0.8824 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4751 -0.3599 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 1.0898 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 1.2043 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -2.0260 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -1.7836 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 -1.9468 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 1.1283 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 2.7233 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 2.7314 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 2.3712 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 1.0958 -3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -0.4163 -3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 1.2892 -3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1004 -4.3218 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -3.6759 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2812 -4.0459 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3443 -0.5122 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9601 -0.6274 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8609 1.1543 3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3498 0.8814 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8777 -1.3327 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8053 -1.4165 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.3937 0.3168 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6575 0.4766 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4205 -0.5688 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4225 1.2040 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.0840 0.2063 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4255 2.7239 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6712 1.4704 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1924 1.1019 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7271 3.2275 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3430 4.0148 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3161 2.1813 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0996 3.1267 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3099 1.3450 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1445 -0.9287 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5039 -3.0439 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.7877 -1.4035 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.3315 1.1922 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6711 1.8943 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0531 2.6175 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7639 4.8263 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0720 6.5909 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7789 6.1341 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0056 3.9074 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
8 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
25 23 1 6
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 2 0
31 29 1 1
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
37 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
53 51 1 1
53 54 1 0
53 55 1 0
53 56 1 0
56 57 1 0
57 58 2 0
59 57 1 6
59 60 1 0
59 61 1 0
59 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 2 0
65 70 1 0
70 71 1 0
70 72 1 0
49 73 1 0
73 74 1 0
73 75 1 0
3 76 1 1
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
87 89 1 0
87 90 1 6
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
93 96 1 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 2 0
100101 1 0
101102 2 0
22 17 1 0
83 78 1 0
102 97 1 0
1103 1 0
1104 1 0
1105 1 0
2106 1 0
2107 1 0
4108 1 0
4109 1 0
4110 1 0
5111 1 0
8112 1 6
9113 1 0
9114 1 0
10115 1 0
10116 1 0
12117 1 0
12118 1 0
14119 1 0
17120 1 1
18121 1 0
18122 1 0
19123 1 6
20124 1 0
21125 1 0
21126 1 0
26127 1 0
26128 1 0
26129 1 0
27130 1 0
27131 1 0
27132 1 0
28133 1 0
32134 1 0
32135 1 0
32136 1 0
33137 1 0
33138 1 0
33139 1 0
34140 1 0
37141 1 6
38142 1 0
38143 1 0
39144 1 6
40145 1 0
40146 1 0
40147 1 0
41148 1 0
41149 1 0
41150 1 0
42151 1 0
45152 1 0
45153 1 0
46154 1 0
49155 1 6
50156 1 0
54157 1 0
54158 1 0
54159 1 0
55160 1 0
55161 1 0
55162 1 0
56163 1 0
60164 1 0
60165 1 0
60166 1 0
61167 1 0
61168 1 0
61169 1 0
62170 1 0
65171 1 1
66172 1 0
68173 1 0
68174 1 0
68175 1 0
70176 1 6
71177 1 0
71178 1 0
71179 1 0
72180 1 0
72181 1 0
72182 1 0
73183 1 1
74184 1 0
74185 1 0
74186 1 0
75187 1 0
75188 1 0
75189 1 0
79190 1 0
79191 1 0
80192 1 6
81193 1 0
82194 1 0
82195 1 0
83196 1 6
86197 1 0
88198 1 0
88199 1 0
88200 1 0
89201 1 0
89202 1 0
89203 1 0
92204 1 0
93205 1 6
94206 1 0
94207 1 0
95208 1 0
96209 1 0
96210 1 0
98211 1 0
99212 1 0
100213 1 0
101214 1 0
102215 1 0
M END
3D SDF for NP0001806 (Bergofungin D)
Mrv1652307012117063D
215217 0 0 0 0 999 V2000
8.7935 -1.9405 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 -1.0037 -2.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2396 -1.7005 -1.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5289 -2.4070 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1030 -2.4140 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1680 -3.2770 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 -3.7146 -2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -3.7466 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4533 -4.6080 0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3805 -4.2235 2.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7754 -3.1231 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 -2.2566 3.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -3.0211 2.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 -2.5148 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -2.2145 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 -3.1084 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -0.8650 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5802 0.0153 0.8578 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1554 0.7803 -0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7722 2.1107 -0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 0.1529 -1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1342 -0.1247 -0.9237 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3053 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 1.0127 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -0.0402 -0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6529 0.4793 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -1.5389 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 0.5555 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9533 0.7409 -1.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9909 2.2185 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 0.6057 -3.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 0.1163 -1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 0.0255 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 0.5118 1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0472 -0.6776 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0397 -2.0892 0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4206 -3.3987 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -3.0178 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5439 -0.3767 1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0763 -0.0480 2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4615 -0.0024 4.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5431 0.2857 3.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0926 0.0706 1.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2667 -1.2446 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0409 -2.1790 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6900 -1.5548 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8954 -0.9553 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8993 1.0713 -1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1236 2.3841 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.1611 0.7232 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9619 0.0219 1.1106 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0903 0.3377 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1624 -1.4866 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2500 0.7292 1.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.1300 2.0922 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9033 2.4923 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1798 3.0795 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4845 4.3131 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7807 5.4510 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6735 6.5263 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7949 5.8133 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
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-19.2674 3.4643 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0598 -3.2525 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 -0.5632 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3727 -0.5846 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2087 0.5211 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7771 1.4462 1.2373 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2990 2.7732 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4198 3.6740 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.6400 0.2532 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5234 0.4650 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7949 -0.6684 0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1493 -1.3328 0.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2682 -2.2127 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4270 -2.0486 2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0495 -0.1360 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6397 1.0226 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3209 -0.1930 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9688 1.1077 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9907 1.0309 -1.2843 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0138 0.1180 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4616 1.7518 1.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9888 3.0860 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2785 3.3757 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7358 4.6196 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7968 5.5853 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4482 5.3342 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0494 4.0901 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 -2.9062 -3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7833 -1.9830 -4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4142 -1.4237 -4.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4305 -0.0903 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7918 -0.6538 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4702 -3.3890 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0034 -2.6496 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3150 -1.8249 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9467 -2.2127 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -4.3448 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 -4.9833 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8895 -5.5695 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4089 -5.1013 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4144 -4.0579 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -2.6139 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2992 -1.2172 3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 -1.7311 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -1.0120 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 0.7745 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -0.3943 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2208 0.7011 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 2.4380 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 -0.8164 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 0.8824 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4751 -0.3599 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 1.0898 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 1.2043 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -2.0260 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1046 -1.9468 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0001806
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[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])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H113N15O18/c1-20-69(19,63(102)84-34-43(88)31-47(84)55(94)78-64(9,10)58(97)73-41(35-85)29-40-24-22-21-23-25-40)80-52(91)44(26-27-48(70)89)75-54(93)46-30-42(87)33-83(46)62(101)68(17,18)82-61(100)66(13,14)77-53(92)45(28-36(2)3)74-49(90)32-71-56(95)50(37(4)5)76-59(98)65(11,12)81-60(99)67(15,16)79-57(96)51(38(6)7)72-39(8)86/h21-25,36-38,41-47,50-51,85,87-88H,20,26-35H2,1-19H3,(H2,70,89)(H,71,95)(H,72,86)(H,73,97)(H,74,90)(H,75,93)(H,76,98)(H,77,92)(H,78,94)(H,79,96)(H,80,91)(H,81,99)(H,82,100)/t41-,42-,43-,44+,45+,46+,47-,50+,51-,69-/m0/s1
> <INCHI_KEY>
TWECEMYZYGHZNE-UHFFFAOYSA-N
> <FORMULA>
C69H113N15O18
> <MOLECULAR_WEIGHT>
1440.75
> <EXACT_MASS>
1439.838801859
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
155.25145800196307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
-3.729263168999994
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.757879609870246
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38445600647858
> <JCHEM_POLAR_SURFACE_AREA>
493.5999999999998
> <JCHEM_REFRACTIVITY>
370.1602000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.26e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001806 (Bergofungin D)
RDKit 3D
215217 0 0 0 0 0 0 0 0999 V2000
8.7935 -1.9405 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8621 -1.0037 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2396 -1.7005 -1.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5289 -2.4070 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1030 -2.4140 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1680 -3.2770 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 -3.7146 -2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -3.7466 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4533 -4.6080 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3805 -4.2235 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 -3.1231 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 -2.2566 3.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -3.0211 2.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 -2.5148 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -2.2145 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 -3.1084 -0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 -0.8650 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5802 0.0153 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 0.7803 -0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7722 2.1107 -0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 0.1529 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 -0.1247 -0.9237 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.3053 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 1.0127 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -0.0402 -0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6529 0.4793 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -1.5389 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 0.5555 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7435 0.2145 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -0.4643 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 0.7409 -1.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9909 2.2185 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 0.6057 -3.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 0.1163 -1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 0.0255 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 0.5118 1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0472 -0.6776 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0397 -2.0892 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 -3.1139 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4206 -3.3987 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -3.0178 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5439 -0.3767 1.6696 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0763 -0.0480 2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4615 -0.0024 4.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5431 0.2857 3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 0.0706 1.7004 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2667 -1.2446 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0409 -2.1790 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6900 -1.5548 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8954 -0.9553 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8759 0.3904 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8993 1.0713 -1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2719 0.8746 -1.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1236 2.3841 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8449 0.2717 -2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9934 0.5225 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.3634 0.4613 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1611 0.7232 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9619 0.0219 1.1106 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0903 0.3377 2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1624 -1.4866 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2500 0.7292 1.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.1300 2.0922 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9033 2.4923 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1798 3.0795 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4845 4.3131 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7807 5.4510 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6735 6.5263 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7949 5.8133 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.9712 2.6435 -0.7394 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.4977 1.2086 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2674 3.4643 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0130 -3.0658 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5042 -3.6368 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0598 -3.2525 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 -0.5632 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3727 -0.5846 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2087 0.5211 0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7771 1.4462 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2990 2.7732 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4198 3.6740 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6717 2.3862 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3862 1.0582 -0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6400 0.2532 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5234 0.4650 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7949 -0.6684 0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1493 -1.3328 0.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2682 -2.2127 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4270 -2.0486 2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0495 -0.1360 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6397 1.0226 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3209 -0.1930 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9688 1.1077 -0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9907 1.0309 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0138 0.1180 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4616 1.7518 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9888 3.0860 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2785 3.3757 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7358 4.6196 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7968 5.5853 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4482 5.3342 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0494 4.0901 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 -2.9062 -3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7833 -1.9830 -4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4142 -1.4237 -4.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4305 -0.0903 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7918 -0.6538 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4702 -3.3890 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0034 -2.6496 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3150 -1.8249 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9467 -2.2127 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -4.3448 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 -4.9833 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8895 -5.5695 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4089 -5.1013 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4144 -4.0579 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -2.6139 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2992 -1.2172 3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 -1.7311 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -1.0120 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 0.7745 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -0.3943 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2208 0.7011 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 2.4380 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 -0.8164 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3692 0.8824 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4751 -0.3599 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 1.0898 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 1.2043 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -2.0260 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -1.7836 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 -1.9468 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 1.1283 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 2.7233 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 2.7314 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 2.3712 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 1.0958 -3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -0.4163 -3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 1.2892 -3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 -0.3523 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6758 -0.1383 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7617 -2.0211 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0687 -2.5015 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 -4.0938 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 -2.6387 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1004 -4.3218 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -3.6759 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 -2.4915 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 -2.6426 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -4.0459 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3443 -0.5122 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9601 -0.6274 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8609 1.1543 3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3498 0.8814 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8777 -1.3327 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8053 -1.4165 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1220 2.7032 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8713 2.9505 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1139 2.7334 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2803 -0.7459 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1360 0.2305 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6671 0.9501 -3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3937 0.3168 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6575 0.4766 3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4205 -0.5688 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4225 1.2040 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6712 1.4704 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1924 1.1019 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7271 3.2275 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3430 4.0148 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3161 2.1813 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.1445 -0.9287 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.0531 2.6175 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.0720 6.5909 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7789 6.1341 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0056 3.9074 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
8 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
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18 19 1 0
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M END
PDB for NP0001806 (Bergofungin D)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 8.793 -1.940 -3.535 0.00 0.00 C+0 HETATM 2 C UNK 0 8.862 -1.004 -2.369 0.00 0.00 C+0 HETATM 3 C UNK 0 9.240 -1.700 -1.051 0.00 0.00 C+0 HETATM 4 C UNK 0 10.529 -2.407 -1.138 0.00 0.00 C+0 HETATM 5 N UNK 0 8.103 -2.414 -0.586 0.00 0.00 N+0 HETATM 6 C UNK 0 7.168 -3.277 -1.090 0.00 0.00 C+0 HETATM 7 O UNK 0 7.077 -3.715 -2.219 0.00 0.00 O+0 HETATM 8 C UNK 0 6.059 -3.747 -0.131 0.00 0.00 C+0 HETATM 9 C UNK 0 6.453 -4.608 0.950 0.00 0.00 C+0 HETATM 10 C UNK 0 7.380 -4.223 2.020 0.00 0.00 C+0 HETATM 11 C UNK 0 6.775 -3.123 2.850 0.00 0.00 C+0 HETATM 12 N UNK 0 7.492 -2.257 3.674 0.00 0.00 N+0 HETATM 13 O UNK 0 5.496 -3.021 2.753 0.00 0.00 O+0 HETATM 14 N UNK 0 5.353 -2.515 0.133 0.00 0.00 N+0 HETATM 15 C UNK 0 4.009 -2.215 -0.042 0.00 0.00 C+0 HETATM 16 O UNK 0 3.231 -3.108 -0.493 0.00 0.00 O+0 HETATM 17 C UNK 0 3.512 -0.865 0.301 0.00 0.00 C+0 HETATM 18 C UNK 0 4.580 0.015 0.858 0.00 0.00 C+0 HETATM 19 C UNK 0 5.155 0.780 -0.329 0.00 0.00 C+0 HETATM 20 O UNK 0 4.772 2.111 -0.244 0.00 0.00 O+0 HETATM 21 C UNK 0 4.458 0.153 -1.541 0.00 0.00 C+0 HETATM 22 N UNK 0 3.134 -0.125 -0.924 0.00 0.00 N+0 HETATM 23 C UNK 0 1.919 0.305 -1.418 0.00 0.00 C+0 HETATM 24 O UNK 0 1.871 1.013 -2.489 0.00 0.00 O+0 HETATM 25 C UNK 0 0.666 -0.040 -0.730 0.00 0.00 C+0 HETATM 26 C UNK 0 0.653 0.479 0.680 0.00 0.00 C+0 HETATM 27 C UNK 0 0.409 -1.539 -0.825 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.493 0.556 -1.444 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.744 0.215 -0.865 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.827 -0.464 0.132 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.953 0.741 -1.556 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.991 2.219 -1.242 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.808 0.606 -3.068 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.175 0.116 -1.095 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.699 0.026 0.185 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.127 0.512 1.162 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.047 -0.678 0.482 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.040 -2.089 0.027 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.174 -3.114 0.616 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.421 -3.399 2.100 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.695 -3.018 0.380 0.00 0.00 C+0 HETATM 42 N UNK 0 -6.544 -0.377 1.670 0.00 0.00 N+0 HETATM 43 C UNK 0 -7.076 -0.048 2.978 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.462 -0.002 4.005 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.543 0.286 3.075 0.00 0.00 C+0 HETATM 46 N UNK 0 -9.093 0.071 1.700 0.00 0.00 N+0 HETATM 47 C UNK 0 -9.267 -1.245 1.237 0.00 0.00 C+0 HETATM 48 O UNK 0 -9.041 -2.179 2.089 0.00 0.00 O+0 HETATM 49 C UNK 0 -9.690 -1.555 -0.162 0.00 0.00 C+0 HETATM 50 N UNK 0 -10.895 -0.955 -0.594 0.00 0.00 N+0 HETATM 51 C UNK 0 -10.876 0.390 -1.158 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.899 1.071 -1.286 0.00 0.00 O+0 HETATM 53 C UNK 0 -12.272 0.875 -1.551 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.124 2.384 -1.699 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.845 0.272 -2.735 0.00 0.00 C+0 HETATM 56 N UNK 0 -12.993 0.523 -0.323 0.00 0.00 N+0 HETATM 57 C UNK 0 -14.363 0.461 -0.235 0.00 0.00 C+0 HETATM 58 O UNK 0 -15.161 0.723 -1.149 0.00 0.00 O+0 HETATM 59 C UNK 0 -14.962 0.022 1.111 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.090 0.338 2.229 0.00 0.00 C+0 HETATM 61 C UNK 0 -15.162 -1.487 1.017 0.00 0.00 C+0 HETATM 62 N UNK 0 -16.250 0.729 1.073 0.00 0.00 N+0 HETATM 63 C UNK 0 -16.130 2.092 0.742 0.00 0.00 C+0 HETATM 64 O UNK 0 -14.903 2.492 0.606 0.00 0.00 O+0 HETATM 65 C UNK 0 -17.180 3.079 0.526 0.00 0.00 C+0 HETATM 66 N UNK 0 -16.485 4.313 0.190 0.00 0.00 N+0 HETATM 67 C UNK 0 -16.781 5.451 -0.493 0.00 0.00 C+0 HETATM 68 C UNK 0 -15.674 6.526 -0.551 0.00 0.00 C+0 HETATM 69 O UNK 0 -17.795 5.813 -1.105 0.00 0.00 O+0 HETATM 70 C UNK 0 -17.971 2.644 -0.739 0.00 0.00 C+0 HETATM 71 C UNK 0 -18.498 1.209 -0.561 0.00 0.00 C+0 HETATM 72 C UNK 0 -19.267 3.464 -0.725 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.013 -3.066 -0.076 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.504 -3.637 -1.350 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.060 -3.252 1.038 0.00 0.00 C+0 HETATM 76 C UNK 0 9.378 -0.563 -0.105 0.00 0.00 C+0 HETATM 77 O UNK 0 8.373 -0.585 0.818 0.00 0.00 O+0 HETATM 78 N UNK 0 10.209 0.521 0.112 0.00 0.00 N+0 HETATM 79 C UNK 0 9.777 1.446 1.237 0.00 0.00 C+0 HETATM 80 C UNK 0 10.299 2.773 0.802 0.00 0.00 C+0 HETATM 81 O UNK 0 10.420 3.674 1.856 0.00 0.00 O+0 HETATM 82 C UNK 0 11.672 2.386 0.281 0.00 0.00 C+0 HETATM 83 C UNK 0 11.386 1.058 -0.427 0.00 0.00 C+0 HETATM 84 C UNK 0 12.640 0.253 -0.217 0.00 0.00 C+0 HETATM 85 O UNK 0 13.523 0.465 -1.071 0.00 0.00 O+0 HETATM 86 N UNK 0 12.795 -0.668 0.850 0.00 0.00 N+0 HETATM 87 C UNK 0 14.149 -1.333 0.876 0.00 0.00 C+0 HETATM 88 C UNK 0 14.268 -2.213 -0.321 0.00 0.00 C+0 HETATM 89 C UNK 0 14.427 -2.049 2.123 0.00 0.00 C+0 HETATM 90 C UNK 0 15.050 -0.136 0.652 0.00 0.00 C+0 HETATM 91 O UNK 0 14.640 1.023 1.031 0.00 0.00 O+0 HETATM 92 N UNK 0 16.321 -0.193 0.022 0.00 0.00 N+0 HETATM 93 C UNK 0 16.969 1.108 -0.207 0.00 0.00 C+0 HETATM 94 C UNK 0 17.991 1.031 -1.284 0.00 0.00 C+0 HETATM 95 O UNK 0 19.014 0.118 -0.985 0.00 0.00 O+0 HETATM 96 C UNK 0 17.462 1.752 1.051 0.00 0.00 C+0 HETATM 97 C UNK 0 17.989 3.086 0.630 0.00 0.00 C+0 HETATM 98 C UNK 0 19.279 3.376 0.434 0.00 0.00 C+0 HETATM 99 C UNK 0 19.736 4.620 -0.018 0.00 0.00 C+0 HETATM 100 C UNK 0 18.797 5.585 -0.266 0.00 0.00 C+0 HETATM 101 C UNK 0 17.448 5.334 -0.076 0.00 0.00 C+0 HETATM 102 C UNK 0 17.049 4.090 0.369 0.00 0.00 C+0 HETATM 103 H UNK 0 9.279 -2.906 -3.418 0.00 0.00 H+0 HETATM 104 H UNK 0 7.783 -1.983 -4.026 0.00 0.00 H+0 HETATM 105 H UNK 0 9.414 -1.424 -4.354 0.00 0.00 H+0 HETATM 106 H UNK 0 9.431 -0.090 -2.544 0.00 0.00 H+0 HETATM 107 H UNK 0 7.792 -0.654 -2.199 0.00 0.00 H+0 HETATM 108 H UNK 0 10.470 -3.389 -1.683 0.00 0.00 H+0 HETATM 109 H UNK 0 11.003 -2.650 -0.176 0.00 0.00 H+0 HETATM 110 H UNK 0 11.315 -1.825 -1.702 0.00 0.00 H+0 HETATM 111 H UNK 0 7.947 -2.213 0.494 0.00 0.00 H+0 HETATM 112 H UNK 0 5.290 -4.345 -0.747 0.00 0.00 H+0 HETATM 113 H UNK 0 5.473 -4.983 1.446 0.00 0.00 H+0 HETATM 114 H UNK 0 6.890 -5.569 0.478 0.00 0.00 H+0 HETATM 115 H UNK 0 7.409 -5.101 2.758 0.00 0.00 H+0 HETATM 116 H UNK 0 8.414 -4.058 1.731 0.00 0.00 H+0 HETATM 117 H UNK 0 8.201 -2.614 4.350 0.00 0.00 H+0 HETATM 118 H UNK 0 7.299 -1.217 3.611 0.00 0.00 H+0 HETATM 119 H UNK 0 5.995 -1.731 0.491 0.00 0.00 H+0 HETATM 120 H UNK 0 2.671 -1.012 0.992 0.00 0.00 H+0 HETATM 121 H UNK 0 4.022 0.775 1.529 0.00 0.00 H+0 HETATM 122 H UNK 0 5.354 -0.394 1.466 0.00 0.00 H+0 HETATM 123 H UNK 0 6.221 0.701 -0.452 0.00 0.00 H+0 HETATM 124 H UNK 0 4.579 2.438 0.644 0.00 0.00 H+0 HETATM 125 H UNK 0 4.908 -0.816 -1.772 0.00 0.00 H+0 HETATM 126 H UNK 0 4.369 0.882 -2.330 0.00 0.00 H+0 HETATM 127 H UNK 0 0.475 -0.360 1.419 0.00 0.00 H+0 HETATM 128 H UNK 0 1.537 1.090 0.937 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.212 1.204 0.830 0.00 0.00 H+0 HETATM 130 H UNK 0 0.507 -2.026 0.148 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.598 -1.784 -1.226 0.00 0.00 H+0 HETATM 132 H UNK 0 1.105 -1.947 -1.609 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.288 1.128 -2.250 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.848 2.723 -1.680 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.055 2.731 -1.601 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.945 2.371 -0.124 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.856 1.096 -3.344 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.873 -0.416 -3.436 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.596 1.289 -3.508 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.798 -0.352 -1.858 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.676 -0.138 -0.335 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.762 -2.021 -1.097 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.069 -2.502 -0.010 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.467 -4.094 0.098 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.979 -2.639 2.625 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.100 -4.322 2.160 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.502 -3.676 2.631 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.168 -2.491 1.204 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.518 -2.643 -0.625 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.281 -4.046 0.404 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.344 -0.512 2.250 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.960 -0.627 3.626 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.861 1.154 3.527 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.350 0.881 1.163 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.878 -1.333 -0.831 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.805 -1.417 -0.524 0.00 0.00 H+0 HETATM 157 H UNK 0 -12.122 2.703 -2.752 0.00 0.00 H+0 HETATM 158 H UNK 0 -12.871 2.950 -1.154 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.114 2.733 -1.298 0.00 0.00 H+0 HETATM 160 H UNK 0 -13.280 -0.746 -2.603 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.136 0.231 -3.607 0.00 0.00 H+0 HETATM 162 H UNK 0 -13.667 0.950 -3.104 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.394 0.317 0.517 0.00 0.00 H+0 HETATM 164 H UNK 0 -14.658 0.477 3.182 0.00 0.00 H+0 HETATM 165 H UNK 0 -13.421 -0.569 2.405 0.00 0.00 H+0 HETATM 166 H UNK 0 -13.422 1.204 2.023 0.00 0.00 H+0 HETATM 167 H UNK 0 -14.881 -1.984 1.963 0.00 0.00 H+0 HETATM 168 H UNK 0 -16.149 -1.779 0.659 0.00 0.00 H+0 HETATM 169 H UNK 0 -14.408 -1.865 0.256 0.00 0.00 H+0 HETATM 170 H UNK 0 -17.084 0.206 1.303 0.00 0.00 H+0 HETATM 171 H UNK 0 -17.942 3.228 1.272 0.00 0.00 H+0 HETATM 172 H UNK 0 -15.464 4.295 0.634 0.00 0.00 H+0 HETATM 173 H UNK 0 -16.154 7.508 -0.520 0.00 0.00 H+0 HETATM 174 H UNK 0 -15.112 6.414 -1.463 0.00 0.00 H+0 HETATM 175 H UNK 0 -15.054 6.430 0.372 0.00 0.00 H+0 HETATM 176 H UNK 0 -17.425 2.724 -1.647 0.00 0.00 H+0 HETATM 177 H UNK 0 -19.331 1.119 -1.322 0.00 0.00 H+0 HETATM 178 H UNK 0 -17.761 0.468 -0.870 0.00 0.00 H+0 HETATM 179 H UNK 0 -18.973 1.086 0.405 0.00 0.00 H+0 HETATM 180 H UNK 0 -19.304 4.103 0.149 0.00 0.00 H+0 HETATM 181 H UNK 0 -20.123 2.725 -0.615 0.00 0.00 H+0 HETATM 182 H UNK 0 -19.341 3.924 -1.710 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.112 -3.566 0.283 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.998 -3.329 -2.253 0.00 0.00 H+0 HETATM 185 H UNK 0 -11.617 -3.441 -1.412 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.455 -4.757 -1.241 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.729 -3.991 1.783 0.00 0.00 H+0 HETATM 188 H UNK 0 -11.290 -2.283 1.474 0.00 0.00 H+0 HETATM 189 H UNK 0 -11.975 -3.659 0.564 0.00 0.00 H+0 HETATM 190 H UNK 0 8.671 1.470 1.284 0.00 0.00 H+0 HETATM 191 H UNK 0 10.192 1.102 2.173 0.00 0.00 H+0 HETATM 192 H UNK 0 9.727 3.228 -0.024 0.00 0.00 H+0 HETATM 193 H UNK 0 11.343 4.015 1.808 0.00 0.00 H+0 HETATM 194 H UNK 0 12.316 2.181 1.186 0.00 0.00 H+0 HETATM 195 H UNK 0 12.100 3.127 -0.374 0.00 0.00 H+0 HETATM 196 H UNK 0 11.310 1.345 -1.504 0.00 0.00 H+0 HETATM 197 H UNK 0 12.145 -0.929 1.566 0.00 0.00 H+0 HETATM 198 H UNK 0 13.504 -3.044 -0.184 0.00 0.00 H+0 HETATM 199 H UNK 0 13.931 -1.737 -1.272 0.00 0.00 H+0 HETATM 200 H UNK 0 15.238 -2.712 -0.435 0.00 0.00 H+0 HETATM 201 H UNK 0 15.220 -2.831 1.901 0.00 0.00 H+0 HETATM 202 H UNK 0 14.788 -1.403 2.967 0.00 0.00 H+0 HETATM 203 H UNK 0 13.529 -2.571 2.482 0.00 0.00 H+0 HETATM 204 H UNK 0 16.775 -1.075 -0.261 0.00 0.00 H+0 HETATM 205 H UNK 0 16.147 1.824 -0.546 0.00 0.00 H+0 HETATM 206 H UNK 0 18.443 2.035 -1.430 0.00 0.00 H+0 HETATM 207 H UNK 0 17.492 0.725 -2.247 0.00 0.00 H+0 HETATM 208 H UNK 0 18.712 -0.511 -0.299 0.00 0.00 H+0 HETATM 209 H UNK 0 18.331 1.192 1.466 0.00 0.00 H+0 HETATM 210 H UNK 0 16.671 1.894 1.777 0.00 0.00 H+0 HETATM 211 H UNK 0 20.053 2.618 0.630 0.00 0.00 H+0 HETATM 212 H UNK 0 20.764 4.826 -0.167 0.00 0.00 H+0 HETATM 213 H UNK 0 19.072 6.591 -0.626 0.00 0.00 H+0 HETATM 214 H UNK 0 16.779 6.134 -0.301 0.00 0.00 H+0 HETATM 215 H UNK 0 16.006 3.907 0.511 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 106 107 CONECT 3 2 4 5 76 CONECT 4 3 108 109 110 CONECT 5 3 6 111 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 112 CONECT 9 8 10 113 114 CONECT 10 9 11 115 116 CONECT 11 10 12 13 CONECT 12 11 117 118 CONECT 13 11 CONECT 14 8 15 119 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 120 CONECT 18 17 19 121 122 CONECT 19 18 20 21 123 CONECT 20 19 124 CONECT 21 19 22 125 126 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 127 128 129 CONECT 27 25 130 131 132 CONECT 28 25 29 133 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 134 135 136 CONECT 33 31 137 138 139 CONECT 34 31 35 140 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 141 CONECT 38 37 39 142 143 CONECT 39 38 40 41 144 CONECT 40 39 145 146 147 CONECT 41 39 148 149 150 CONECT 42 37 43 151 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 152 153 CONECT 46 45 47 154 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 73 155 CONECT 50 49 51 156 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 157 158 159 CONECT 55 53 160 161 162 CONECT 56 53 57 163 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 62 CONECT 60 59 164 165 166 CONECT 61 59 167 168 169 CONECT 62 59 63 170 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 171 CONECT 66 65 67 172 CONECT 67 66 68 69 CONECT 68 67 173 174 175 CONECT 69 67 CONECT 70 65 71 72 176 CONECT 71 70 177 178 179 CONECT 72 70 180 181 182 CONECT 73 49 74 75 183 CONECT 74 73 184 185 186 CONECT 75 73 187 188 189 CONECT 76 3 77 78 CONECT 77 76 CONECT 78 76 79 83 CONECT 79 78 80 190 191 CONECT 80 79 81 82 192 CONECT 81 80 193 CONECT 82 80 83 194 195 CONECT 83 82 84 78 196 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 197 CONECT 87 86 88 89 90 CONECT 88 87 198 199 200 CONECT 89 87 201 202 203 CONECT 90 87 91 92 CONECT 91 90 CONECT 92 90 93 204 CONECT 93 92 94 96 205 CONECT 94 93 95 206 207 CONECT 95 94 208 CONECT 96 93 97 209 210 CONECT 97 96 98 102 CONECT 98 97 99 211 CONECT 99 98 100 212 CONECT 100 99 101 213 CONECT 101 100 102 214 CONECT 102 101 97 215 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 2 CONECT 108 4 CONECT 109 4 CONECT 110 4 CONECT 111 5 CONECT 112 8 CONECT 113 9 CONECT 114 9 CONECT 115 10 CONECT 116 10 CONECT 117 12 CONECT 118 12 CONECT 119 14 CONECT 120 17 CONECT 121 18 CONECT 122 18 CONECT 123 19 CONECT 124 20 CONECT 125 21 CONECT 126 21 CONECT 127 26 CONECT 128 26 CONECT 129 26 CONECT 130 27 CONECT 131 27 CONECT 132 27 CONECT 133 28 CONECT 134 32 CONECT 135 32 CONECT 136 32 CONECT 137 33 CONECT 138 33 CONECT 139 33 CONECT 140 34 CONECT 141 37 CONECT 142 38 CONECT 143 38 CONECT 144 39 CONECT 145 40 CONECT 146 40 CONECT 147 40 CONECT 148 41 CONECT 149 41 CONECT 150 41 CONECT 151 42 CONECT 152 45 CONECT 153 45 CONECT 154 46 CONECT 155 49 CONECT 156 50 CONECT 157 54 CONECT 158 54 CONECT 159 54 CONECT 160 55 CONECT 161 55 CONECT 162 55 CONECT 163 56 CONECT 164 60 CONECT 165 60 CONECT 166 60 CONECT 167 61 CONECT 168 61 CONECT 169 61 CONECT 170 62 CONECT 171 65 CONECT 172 66 CONECT 173 68 CONECT 174 68 CONECT 175 68 CONECT 176 70 CONECT 177 71 CONECT 178 71 CONECT 179 71 CONECT 180 72 CONECT 181 72 CONECT 182 72 CONECT 183 73 CONECT 184 74 CONECT 185 74 CONECT 186 74 CONECT 187 75 CONECT 188 75 CONECT 189 75 CONECT 190 79 CONECT 191 79 CONECT 192 80 CONECT 193 81 CONECT 194 82 CONECT 195 82 CONECT 196 83 CONECT 197 86 CONECT 198 88 CONECT 199 88 CONECT 200 88 CONECT 201 89 CONECT 202 89 CONECT 203 89 CONECT 204 92 CONECT 205 93 CONECT 206 94 CONECT 207 94 CONECT 208 95 CONECT 209 96 CONECT 210 96 CONECT 211 98 CONECT 212 99 CONECT 213 100 CONECT 214 101 CONECT 215 102 MASTER 0 0 0 0 0 0 0 0 215 0 434 0 END SMILES for NP0001806 (Bergofungin D)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[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])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0001806 (Bergofungin D)InChI=1S/C69H113N15O18/c1-20-69(19,63(102)84-34-43(88)31-47(84)55(94)78-64(9,10)58(97)73-41(35-85)29-40-24-22-21-23-25-40)80-52(91)44(26-27-48(70)89)75-54(93)46-30-42(87)33-83(46)62(101)68(17,18)82-61(100)66(13,14)77-53(92)45(28-36(2)3)74-49(90)32-71-56(95)50(37(4)5)76-59(98)65(11,12)81-60(99)67(15,16)79-57(96)51(38(6)7)72-39(8)86/h21-25,36-38,41-47,50-51,85,87-88H,20,26-35H2,1-19H3,(H2,70,89)(H,71,95)(H,72,86)(H,73,97)(H,74,90)(H,75,93)(H,76,98)(H,77,92)(H,78,94)(H,79,96)(H,80,91)(H,81,99)(H,82,100)/t41-,42-,43-,44+,45+,46+,47-,50+,51-,69-/m0/s1 3D Structure for NP0001806 (Bergofungin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H113N15O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1440.7500 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1439.83880 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2S,4S)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(NC(C)=O)C(C)C)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H113N15O18/c1-20-69(19,63(102)84-34-43(88)31-47(84)55(94)78-64(9,10)58(97)73-41(35-85)29-40-24-22-21-23-25-40)80-52(91)44(26-27-48(70)89)75-54(93)46-30-42(87)33-83(46)62(101)68(17,18)82-61(100)66(13,14)77-53(92)45(28-36(2)3)74-49(90)32-71-56(95)50(37(4)5)76-59(98)65(11,12)81-60(99)67(15,16)79-57(96)51(38(6)7)72-39(8)86/h21-25,36-38,41-47,50-51,85,87-88H,20,26-35H2,1-19H3,(H2,70,89)(H,71,95)(H,72,86)(H,73,97)(H,74,90)(H,75,93)(H,76,98)(H,77,92)(H,78,94)(H,79,96)(H,80,91)(H,81,99)(H,82,100) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TWECEMYZYGHZNE-UHFFFAOYSA-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 | NPA012589 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444834 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85099501 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
