Showing NP-Card for Atroviridin B (NP0061016)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:57:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:57:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061016 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atroviridin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropylidene)amino]-3-methylbutylidene]amino}-2-methylpropylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylbutylidene]amino}-N-[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]pentanediimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Atroviridin B is found in Trichoderma atroviride and Trichoderma atroviride F80317. Based on a literature review very few articles have been published on (2S)-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropylidene)amino]-3-methylbutylidene]amino}-2-methylpropylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylbutylidene]amino}-N-[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061016 (Atroviridin B)
Mrv1652304282207572D
140142 0 0 1 0 999 V2000
22.6069 -32.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8498 -32.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9276 -31.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3089 -30.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5269 -30.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4722 -29.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8535 -29.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2347 -28.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4528 -29.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3980 -27.9337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7793 -27.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9425 -26.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7245 -26.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3238 -26.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4871 -25.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6503 -24.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4323 -24.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0316 -23.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1949 -23.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5761 -22.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.7394 -21.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1207 -21.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2839 -20.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0659 -20.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6652 -19.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8285 -18.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9917 -18.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7737 -17.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.5363 -16.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9176 -16.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.4621 -14.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0614 -14.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.4770 -10.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0078 -7.0102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.5822 -4.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0423 -4.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7957 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6153 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 -0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6085 -4.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8387 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4115 -5.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 -7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0409 -7.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7296 -7.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4758 -9.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5673 -8.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8777 -10.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0409 -9.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4222 -9.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8229 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9164 -15.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0078 -14.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3182 -16.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4815 -15.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9370 -17.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0198 -18.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6372 -19.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3387 -21.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7200 -20.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9380 -21.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7748 -21.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.9768 -22.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6784 -25.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2958 -25.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9973 -27.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3077 -29.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3992 -28.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7328 -31.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1526 -31.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1396 -32.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.1480 -33.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.7276 -34.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9730 -33.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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8 9 2 0 0 0 0
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10 11 1 0 0 0 0
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28 30 1 0 0 0 0
31 30 1 6 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
43 42 1 6 0 0 0
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44 46 1 0 0 0 0
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47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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53 54 1 0 0 0 0
50 54 1 0 0 0 0
51 55 1 6 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
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68 70 1 0 0 0 0
71 70 1 6 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
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75 74 1 1 0 0 0
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71 94 1 0 0 0 0
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134140 1 0 0 0 0
M END
3D MOL for NP0061016 (Atroviridin B)
RDKit 3D
293295 0 0 0 0 0 0 0 0999 V2000
-8.6725 -0.9365 -2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8647 0.1167 -3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3809 -0.2284 -3.5805 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6379 0.8590 -4.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9592 -0.3297 -2.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 -0.6790 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.8860 -2.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 -0.8098 -0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6516 0.5376 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3814 -1.1128 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 -1.8394 -0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -1.7941 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -0.8004 -1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 -2.9196 -0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2885 -2.6814 -1.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -3.0037 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -3.5681 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 -2.6680 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5235 -3.2947 -3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 -4.5595 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -4.7159 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -3.3006 -1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 -2.7396 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0264 -1.4936 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4138 -3.3692 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2386 -4.3690 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 -4.1026 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4088 -2.3819 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7366 -1.2859 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1402 -1.1486 -1.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7229 -0.2658 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7525 0.1250 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8381 1.1813 1.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1856 0.6304 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8270 1.5867 2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5848 0.8830 -1.2685 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 1.6654 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 1.3167 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0685 2.8166 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 3.2786 -1.6388 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 2.4303 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 1.2181 -2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 2.7425 -1.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3648 2.7455 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 4.0504 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 1.6483 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 1.5628 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 2.4840 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 0.5614 1.9897 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4316 1.0104 3.3017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 1.3774 3.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 1.3503 2.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 1.8395 5.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0783 0.8162 5.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 1.9831 5.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 3.0910 4.9259 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 4.1606 4.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 3.9699 3.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 5.4798 4.1092 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0399 6.0822 5.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 6.2090 6.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
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106258 1 0
107259 1 1
108260 1 0
108261 1 0
108262 1 0
109263 1 0
109264 1 0
109265 1 0
112266 1 0
113267 1 1
114268 1 0
114269 1 0
115270 1 0
115271 1 0
117272 1 0
117273 1 0
121274 1 0
122275 1 6
123276 1 0
123277 1 0
124278 1 0
124279 1 0
126280 1 0
126281 1 0
130282 1 0
131283 1 1
132284 1 0
132285 1 0
133286 1 0
134287 1 0
134288 1 0
136289 1 0
137290 1 0
138291 1 0
139292 1 0
140293 1 0
M END
3D SDF for NP0061016 (Atroviridin B)
Mrv1652304282207572D
140142 0 0 1 0 999 V2000
22.6069 -32.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8498 -32.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9276 -31.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3089 -30.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5269 -30.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4722 -29.8339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8535 -29.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2347 -28.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4528 -29.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3980 -27.9337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7793 -27.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9425 -26.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7245 -26.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3238 -26.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4871 -25.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6503 -24.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4323 -24.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0316 -23.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1949 -23.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5761 -22.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7942 -22.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7394 -21.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1207 -21.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2839 -20.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0659 -20.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6652 -19.8073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8285 -18.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9917 -18.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7737 -17.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3730 -17.6442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5363 -16.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9176 -16.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1356 -16.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0808 -15.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4621 -14.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8434 -14.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0614 -14.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0066 -13.5810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3879 -13.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5512 -12.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3331 -11.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9325 -11.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0957 -10.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4770 -10.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6950 -10.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6402 -9.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0215 -8.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4028 -8.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6208 -8.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -7.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0078 -7.0102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4129 -6.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2216 -6.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3163 -7.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1882 -7.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8604 -7.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6965 -6.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8769 -6.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3852 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7130 -5.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5657 -5.9692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0739 -5.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7364 -4.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5822 -4.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9100 -3.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -4.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2709 -4.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7792 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1070 -2.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9596 -3.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 -2.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6483 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -3.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -2.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 -2.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8453 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8618 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5506 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 -3.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -3.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -4.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -4.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7957 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6153 -1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4514 -0.5751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 -1.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6085 -4.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 -3.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 -2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4115 -5.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 -7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0409 -7.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7296 -7.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4758 -9.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5673 -8.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8777 -10.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0409 -9.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4222 -9.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8229 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9164 -15.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0078 -14.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3182 -16.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4815 -15.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9370 -17.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0198 -18.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6372 -19.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3387 -21.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7200 -20.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9380 -21.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7748 -21.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3193 -20.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9768 -22.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6784 -25.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2958 -25.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9973 -27.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3077 -29.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3992 -28.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7328 -31.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1526 -31.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1396 -32.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4209 -32.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1480 -33.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3231 -33.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1565 -34.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4463 -34.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4547 -35.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7276 -34.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9730 -33.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
31 30 1 6 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
43 42 1 6 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
50 54 1 0 0 0 0
51 55 1 6 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
58 57 1 6 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
67 66 1 1 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
71 70 1 6 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
75 74 1 1 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
79 78 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
83 88 1 0 0 0 0
75 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
71 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
67 99 1 6 0 0 0
67100 1 0 0 0 0
100101 1 0 0 0 0
62102 1 0 0 0 0
58103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
47106 1 0 0 0 0
47107 1 0 0 0 0
43108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
31114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
23119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
121123 1 0 0 0 0
19124 1 6 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
11127 1 1 0 0 0
7128 1 0 0 0 0
7129 1 0 0 0 0
3130 1 0 0 0 0
130131 1 0 0 0 0
1131 1 0 0 0 0
2132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
134136 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
137139 1 0 0 0 0
134140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0061016
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,66+,67-,93+/m0/s1
> <INCHI_KEY>
IPZQBZAEWOVJOO-PLEYFSSGSA-N
> <FORMULA>
C93H153N23O24
> <MOLECULAR_WEIGHT>
1977.384
> <EXACT_MASS>
1976.145882899
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
293
> <JCHEM_AVERAGE_POLARIZABILITY>
207.80742675925177
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide
> <ALOGPS_LOGP>
2.00
> <JCHEM_LOGP>
-6.107636792333332
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.737931708205576
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.368636048316754
> <JCHEM_POLAR_SURFACE_AREA>
713.92
> <JCHEM_REFRACTIVITY>
505.9605999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061016 (Atroviridin B)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 42.200 -60.363 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 40.786 -59.751 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 40.932 -58.218 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 39.777 -57.199 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 38.317 -57.690 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 40.081 -55.690 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 38.926 -54.671 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 37.772 -53.653 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 36.312 -54.143 0.000 0.00 0.00 O+0 HETATM 10 N UNK 0 38.076 -52.143 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 36.921 -51.124 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 37.226 -49.615 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 38.686 -49.124 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 36.071 -48.596 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 36.376 -47.087 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 36.681 -45.577 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 38.140 -45.086 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 35.526 -44.558 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 35.830 -43.049 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 34.675 -42.030 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 33.216 -42.521 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 34.980 -40.521 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 33.825 -39.502 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.130 -37.992 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 35.590 -37.501 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 32.975 -36.974 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 33.280 -35.464 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 33.585 -33.955 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 35.044 -33.464 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 32.430 -32.936 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 32.734 -31.426 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.579 -30.408 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 30.120 -30.898 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 31.884 -28.898 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 30.729 -27.879 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.574 -26.861 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 28.115 -27.352 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 29.879 -25.351 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 28.724 -24.332 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.029 -22.823 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 30.489 -22.332 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 27.874 -21.804 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 28.179 -20.295 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.024 -19.276 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 25.564 -19.767 0.000 0.00 0.00 O+0 HETATM 46 N UNK 0 27.328 -17.766 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 26.174 -16.748 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.019 -15.729 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 23.559 -16.220 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 25.323 -14.219 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 24.281 -13.086 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 25.038 -11.744 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.547 -12.049 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 26.724 -13.579 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 22.751 -13.262 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 22.139 -14.676 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 21.833 -12.026 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 20.304 -12.202 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.386 -10.966 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 19.998 -9.553 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 17.856 -11.143 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 16.938 -9.906 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 18.175 -8.988 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.020 -8.669 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 16.632 -7.256 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 14.490 -8.846 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 13.572 -7.610 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.654 -6.373 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 13.266 -4.960 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 11.125 -6.550 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 10.207 -5.313 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.677 -5.490 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 8.065 -6.903 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 7.759 -4.253 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 6.229 -4.430 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.311 -3.193 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 5.923 -1.780 0.000 0.00 0.00 O+0 HETATM 78 N UNK 0 3.781 -3.370 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 2.864 -2.133 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 3.475 -0.720 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 2.558 0.516 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.416 -1.073 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.114 -1.250 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.032 -0.014 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.420 1.400 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.110 1.576 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 1.028 0.340 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.617 -5.843 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 4.087 -6.020 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 3.475 -7.433 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 4.393 -8.669 0.000 0.00 0.00 O+0 HETATM 93 N UNK 0 1.946 -7.610 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 10.819 -3.900 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 12.348 -3.723 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 12.960 -2.310 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 12.043 -1.073 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 14.490 -2.133 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 12.336 -8.527 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 14.809 -6.692 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 14.632 -5.162 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 15.701 -10.824 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 19.692 -13.616 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 20.610 -14.852 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 18.162 -13.792 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 25.155 -17.903 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 27.192 -15.593 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 29.638 -19.804 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 29.943 -18.294 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 28.788 -17.276 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 31.403 -17.803 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 29.711 -29.034 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 31.748 -26.724 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 34.194 -30.935 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 34.499 -29.426 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 35.349 -31.954 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 31.770 -35.159 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 34.789 -35.769 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 32.366 -39.993 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 31.211 -38.974 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 29.751 -39.465 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 29.446 -40.974 0.000 0.00 0.00 O+0 HETATM 123 N UNK 0 28.596 -38.446 0.000 0.00 0.00 N+0 HETATM 124 C UNK 0 37.290 -42.558 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 34.866 -46.782 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 37.885 -47.391 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 35.462 -51.615 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 37.908 -55.826 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 39.945 -53.516 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 42.435 -57.883 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 43.218 -59.208 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 39.461 -60.535 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 38.119 -59.779 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 39.476 -62.075 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 37.936 -62.091 0.000 0.00 0.00 C+0 HETATM 136 N UNK 0 39.492 -63.615 0.000 0.00 0.00 N+0 HETATM 137 C UNK 0 38.166 -64.398 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 38.182 -65.938 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 36.825 -63.642 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 41.016 -62.059 0.000 0.00 0.00 C+0 CONECT 1 2 131 CONECT 2 1 3 132 CONECT 3 2 4 130 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 128 129 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 127 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 125 126 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 124 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 119 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 117 118 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 114 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 112 113 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 108 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 106 107 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 CONECT 51 50 52 55 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 50 CONECT 55 51 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 103 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 64 102 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 99 100 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 94 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 89 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 83 CONECT 83 82 84 88 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 83 CONECT 89 75 90 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 CONECT 94 71 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 67 CONECT 100 67 101 CONECT 101 100 CONECT 102 62 CONECT 103 58 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 47 CONECT 107 47 CONECT 108 43 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 35 CONECT 113 35 CONECT 114 31 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 27 CONECT 118 27 CONECT 119 23 120 CONECT 120 119 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 19 CONECT 125 15 CONECT 126 15 CONECT 127 11 CONECT 128 7 CONECT 129 7 CONECT 130 3 131 CONECT 131 130 1 CONECT 132 2 133 134 CONECT 133 132 CONECT 134 132 135 136 140 CONECT 135 134 CONECT 136 134 137 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 134 MASTER 0 0 0 0 0 0 0 0 140 0 284 0 END SMILES for NP0061016 (Atroviridin B)CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1 INCHI for NP0061016 (Atroviridin B)InChI=1S/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,66+,67-,93+/m0/s1 3D Structure for NP0061016 (Atroviridin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C93H153N23O24 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1977.3840 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1976.14588 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-[(1-{[(1R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H153N23O24/c1-26-93(25,83(138)104-57(37-40-63(95)120)71(126)103-56(36-39-62(94)119)70(125)100-55(47-117)45-54-32-28-27-29-33-54)114-82(137)90(19,20)113-76(131)66(49(4)5)105-74(129)60-34-30-42-115(60)85(140)92(23,24)110-73(128)59(44-48(2)3)101-65(122)46-97-78(133)86(11,12)112-77(132)67(50(6)7)106-81(136)89(17,18)109-72(127)58(38-41-64(96)121)102-68(123)51(8)98-79(134)87(13,14)108-69(124)52(9)99-80(135)88(15,16)111-75(130)61-35-31-43-116(61)84(139)91(21,22)107-53(10)118/h27-29,32-33,48-52,55-61,66-67,117H,26,30-31,34-47H2,1-25H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,133)(H,98,134)(H,99,135)(H,100,125)(H,101,122)(H,102,123)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,118)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,66+,67-,93+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IPZQBZAEWOVJOO-PLEYFSSGSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163064629 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
