Showing NP-Card for MTC A (NP0011777)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:21:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011777 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MTC A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-{[1-Hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[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-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]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-methylpropylidene]amino}-N3-(1-hydroxy-3-phenylpropan-2-yl)-5-oxooctane-1,3,8-tricarboximidic 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. MTC A is found in Unknown-fungus sp. CBS 597.80. MTC A was first documented in 2013 (PMID: 23681727). Based on a literature review very few articles have been published on 6-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[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-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]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-methylpropylidene]amino}-N3-(1-hydroxy-3-phenylpropan-2-yl)-5-oxooctane-1,3,8-tricarboximidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011777 (MTC A)
Mrv1652307012121563D
287288 0 0 0 0 999 V2000
10.0475 2.6262 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9243 2.7564 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011777 (MTC A)
RDKit 3D
287288 0 0 0 0 0 0 0 0999 V2000
10.0475 2.6262 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9243 2.7564 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2556 0.4497 -6.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6809 -0.7113 -7.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4185 -3.2064 -8.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 -2.4935 -6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8918 -3.0224 -9.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6001 -1.3865 -10.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7201 -2.3910 -10.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7774 0.4452 -9.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 -1.7198 -11.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.0757 -11.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 -0.8977 -12.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 0.8172 -9.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 1.6766 -7.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 0.5350 -7.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 1.2679 -8.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -1.3045 -6.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5831 -1.4571 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 0.1652 -3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -0.0321 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9671 0.8813 -3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2600 -0.7372 -3.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 1.5459 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 2.2064 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 4.9817 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 7.5279 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 5.9791 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 6.8168 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 6.3300 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4116 6.1199 8.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9951 6.9832 5.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 5.1018 4.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 5.7479 4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 3.8891 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7068 3.6743 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1715 -0.5184 4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5992 -5.6692 5.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0839 -0.0022 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -2.6497 6.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 -2.1854 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6701 -2.1809 6.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -0.9278 8.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1726 0.7675 7.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 0.0257 8.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 3.5768 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 4.6906 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 5.3756 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 4.2440 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 1.8063 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 3.0218 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 1.7323 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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4 5 1 0
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8 9 2 0
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136283 1 0
136284 1 0
137285 1 0
137286 1 0
137287 1 0
M END
3D SDF for NP0011777 (MTC A)
Mrv1652307012121563D
287288 0 0 0 0 999 V2000
10.0475 2.6262 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9243 2.7564 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9541 2.8974 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6715 2.7250 -1.2690 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4560 2.8421 -2.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0456 4.1746 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 2.9176 -2.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0316 1.7273 -3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7082 0.8352 -2.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8078 1.7020 -4.8755 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3761 0.6800 -5.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4288 1.1878 -6.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3524 -0.1481 -6.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1741 -0.2421 -5.9713 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6828 -0.8162 -7.6180 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7953 -1.6187 -8.3909 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3017 -2.8349 -7.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4810 -2.1777 -9.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 -0.8621 -8.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 0.2994 -8.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6481 -1.4458 -9.7163 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 -0.6295 -10.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9774 -0.8296 -11.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 -0.9338 -9.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -2.0419 -8.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -0.0364 -8.7771 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 -0.2851 -7.7249 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4497 0.8645 -7.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -0.3051 -6.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -1.5731 -7.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 -1.9453 -8.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 -2.3231 -6.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1607 -3.5726 -6.2808 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7461 -4.6359 -7.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 -3.8425 -4.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 -3.4866 -4.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1813 -4.2743 -2.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2417 -3.9933 0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.2094 -2.7892 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 -2.1459 -2.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -2.1166 -2.1790 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 -0.7510 -2.1128 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1084 -0.4995 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 -0.0564 -2.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 0.0233 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 -0.4733 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 1.3766 -1.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 2.5443 -0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1853 3.5128 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 3.0987 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 4.7835 -0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 5.8441 -0.7741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6318 6.5567 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 6.7709 -1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 5.2051 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5030 4.2713 -1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 5.7089 0.6364 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 5.1757 1.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2303 5.8113 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 6.7785 2.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 5.3487 3.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 5.9725 4.7555 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3820 5.4961 5.5470 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6965 5.8380 4.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9506 7.2743 4.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8164 5.1815 5.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 5.8361 5.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 5.1857 4.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 6.2464 6.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 6.0546 6.5491 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5672 6.4803 8.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 7.1630 5.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 4.7296 6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 3.8962 7.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 4.2418 5.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 4.9752 4.4203 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9774 3.7538 3.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5287 2.6055 4.2163 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6554 3.1897 5.6400 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6205 2.0479 6.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
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125268 1 0 0 0 0
127269 1 0 0 0 0
128270 1 0 0 0 0
129271 1 0 0 0 0
130272 1 0 0 0 0
131273 1 0 0 0 0
132274 1 6 0 0 0
133275 1 0 0 0 0
133276 1 0 0 0 0
133277 1 0 0 0 0
134278 1 0 0 0 0
134279 1 0 0 0 0
134280 1 0 0 0 0
135281 1 6 0 0 0
136282 1 0 0 0 0
136283 1 0 0 0 0
136284 1 0 0 0 0
137285 1 0 0 0 0
137286 1 0 0 0 0
137287 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011777
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([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@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)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])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[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])C([H])([H])C1([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])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H150N22O24/c1-46(2)41-58(72(126)109-91(25,26)83(137)113-40-30-33-59(113)73(127)103-65(47(3)4)74(128)111-90(23,24)82(136)112-89(21,22)80(134)102-56(35-38-62(93)118)60(116)43-54(34-37-61(92)117)70(124)99-55(45-114)42-53-31-28-27-29-32-53)100-64(120)44-95-76(130)84(11,12)110-75(129)66(48(5)6)104-81(135)88(19,20)108-71(125)57(36-39-63(94)119)101-67(121)49(7)96-78(132)86(15,16)106-69(123)51(9)98-79(133)87(17,18)107-68(122)50(8)97-77(131)85(13,14)105-52(10)115/h27-29,31-32,46-51,54-59,65-66,114H,30,33-45H2,1-26H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,130)(H,96,132)(H,97,131)(H,98,133)(H,99,124)(H,100,120)(H,101,121)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,123)(H,107,122)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t49-,50+,51-,54+,55+,56+,57+,58-,59+,65-,66-/m0/s1
> <INCHI_KEY>
MHFQJGDAGRDFMM-UHFFFAOYSA-N
> <FORMULA>
C91H150N22O24
> <MOLECULAR_WEIGHT>
1936.331
> <EXACT_MASS>
1935.119333798
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
287
> <JCHEM_AVERAGE_POLARIZABILITY>
205.18921270848722
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6R)-6-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide
> <JCHEM_LOGP>
-5.746784949666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.786677040974363
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.405310233752628
> <JCHEM_POLAR_SURFACE_AREA>
710.68
> <JCHEM_REFRACTIVITY>
495.5460000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R)-6-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011777 (MTC A)
RDKit 3D
287288 0 0 0 0 0 0 0 0999 V2000
10.0475 2.6262 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011777 (MTC A)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 10.047 2.626 0.829 0.00 0.00 C+0 HETATM 2 C UNK 0 9.924 2.756 -0.626 0.00 0.00 C+0 HETATM 3 O UNK 0 10.954 2.897 -1.333 0.00 0.00 O+0 HETATM 4 N UNK 0 8.672 2.725 -1.269 0.00 0.00 N+0 HETATM 5 C UNK 0 8.456 2.842 -2.672 0.00 0.00 C+0 HETATM 6 C UNK 0 9.046 4.175 -3.100 0.00 0.00 C+0 HETATM 7 C UNK 0 6.979 2.918 -2.969 0.00 0.00 C+0 HETATM 8 C UNK 0 9.032 1.727 -3.483 0.00 0.00 C+0 HETATM 9 O UNK 0 9.708 0.835 -2.919 0.00 0.00 O+0 HETATM 10 N UNK 0 8.808 1.702 -4.875 0.00 0.00 N+0 HETATM 11 C UNK 0 9.376 0.680 -5.705 0.00 0.00 C+0 HETATM 12 C UNK 0 10.429 1.188 -6.664 0.00 0.00 C+0 HETATM 13 C UNK 0 8.352 -0.148 -6.430 0.00 0.00 C+0 HETATM 14 O UNK 0 7.174 -0.242 -5.971 0.00 0.00 O+0 HETATM 15 N UNK 0 8.683 -0.816 -7.618 0.00 0.00 N+0 HETATM 16 C UNK 0 7.795 -1.619 -8.391 0.00 0.00 C+0 HETATM 17 C UNK 0 7.302 -2.835 -7.581 0.00 0.00 C+0 HETATM 18 C UNK 0 8.481 -2.178 -9.618 0.00 0.00 C+0 HETATM 19 C UNK 0 6.593 -0.862 -8.849 0.00 0.00 C+0 HETATM 20 O UNK 0 6.471 0.299 -8.418 0.00 0.00 O+0 HETATM 21 N UNK 0 5.648 -1.446 -9.716 0.00 0.00 N+0 HETATM 22 C UNK 0 4.469 -0.630 -10.073 0.00 0.00 C+0 HETATM 23 C UNK 0 3.977 -0.830 -11.444 0.00 0.00 C+0 HETATM 24 C UNK 0 3.420 -0.934 -9.041 0.00 0.00 C+0 HETATM 25 O UNK 0 3.570 -2.042 -8.420 0.00 0.00 O+0 HETATM 26 N UNK 0 2.364 -0.036 -8.777 0.00 0.00 N+0 HETATM 27 C UNK 0 1.419 -0.285 -7.725 0.00 0.00 C+0 HETATM 28 C UNK 0 0.450 0.865 -7.636 0.00 0.00 C+0 HETATM 29 C UNK 0 2.288 -0.305 -6.444 0.00 0.00 C+0 HETATM 30 C UNK 0 0.677 -1.573 -7.762 0.00 0.00 C+0 HETATM 31 O UNK 0 0.213 -1.945 -8.898 0.00 0.00 O+0 HETATM 32 N UNK 0 0.509 -2.323 -6.603 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.161 -3.573 -6.281 0.00 0.00 C+0 HETATM 34 C UNK 0 0.746 -4.636 -7.030 0.00 0.00 C+0 HETATM 35 C UNK 0 0.022 -3.842 -4.870 0.00 0.00 C+0 HETATM 36 O UNK 0 1.272 -3.487 -4.513 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.674 -4.333 -3.764 0.00 0.00 N+0 HETATM 38 C UNK 0 0.181 -4.274 -2.476 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.189 -5.258 -1.540 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.531 -5.350 -0.918 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.862 -4.221 -0.044 0.00 0.00 C+0 HETATM 42 N UNK 0 -3.242 -3.993 0.292 0.00 0.00 N+0 HETATM 43 O UNK 0 -0.942 -3.494 0.393 0.00 0.00 O+0 HETATM 44 C UNK 0 0.209 -2.789 -2.271 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.839 -2.146 -2.224 0.00 0.00 O+0 HETATM 46 N UNK 0 1.468 -2.117 -2.179 0.00 0.00 N+0 HETATM 47 C UNK 0 1.655 -0.751 -2.113 0.00 0.00 C+0 HETATM 48 C UNK 0 3.108 -0.500 -2.635 0.00 0.00 C+0 HETATM 49 C UNK 0 0.636 -0.056 -2.986 0.00 0.00 C+0 HETATM 50 C UNK 0 1.675 0.023 -0.824 0.00 0.00 C+0 HETATM 51 O UNK 0 1.419 -0.473 0.279 0.00 0.00 O+0 HETATM 52 N UNK 0 2.044 1.377 -1.041 0.00 0.00 N+0 HETATM 53 C UNK 0 2.300 2.544 -0.358 0.00 0.00 C+0 HETATM 54 C UNK 0 1.185 3.513 -0.298 0.00 0.00 C+0 HETATM 55 O UNK 0 0.147 3.099 0.337 0.00 0.00 O+0 HETATM 56 N UNK 0 1.275 4.784 -0.895 0.00 0.00 N+0 HETATM 57 C UNK 0 0.291 5.844 -0.774 0.00 0.00 C+0 HETATM 58 C UNK 0 0.632 6.557 0.534 0.00 0.00 C+0 HETATM 59 C UNK 0 0.188 6.771 -1.906 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.071 5.205 -0.468 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.503 4.271 -1.160 0.00 0.00 O+0 HETATM 62 N UNK 0 -1.751 5.709 0.636 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.993 5.176 1.143 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.230 5.811 2.498 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.471 6.779 2.785 0.00 0.00 O+0 HETATM 66 N UNK 0 -4.189 5.349 3.395 0.00 0.00 N+0 HETATM 67 C UNK 0 -4.258 5.973 4.755 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.382 5.496 5.547 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.697 5.838 4.840 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.951 7.274 4.651 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.816 5.181 5.611 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.890 5.836 5.280 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.092 5.186 4.424 0.00 0.00 O+0 HETATM 74 N UNK 0 -2.252 6.246 6.440 0.00 0.00 N+0 HETATM 75 C UNK 0 -0.819 6.055 6.549 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.567 6.480 8.073 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.083 7.163 5.828 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.249 4.730 6.466 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.796 3.896 7.314 0.00 0.00 O+0 HETATM 80 N UNK 0 0.765 4.242 5.643 0.00 0.00 N+0 HETATM 81 C UNK 0 1.210 4.975 4.420 0.00 0.00 C+0 HETATM 82 C UNK 0 0.977 3.754 3.431 0.00 0.00 C+0 HETATM 83 C UNK 0 1.529 2.606 4.216 0.00 0.00 C+0 HETATM 84 C UNK 0 1.655 3.190 5.640 0.00 0.00 C+0 HETATM 85 C UNK 0 1.621 2.048 6.620 0.00 0.00 C+0 HETATM 86 O UNK 0 1.028 2.175 7.618 0.00 0.00 O+0 HETATM 87 N UNK 0 2.394 0.968 6.045 0.00 0.00 N+0 HETATM 88 C UNK 0 2.973 -0.328 5.977 0.00 0.00 C+0 HETATM 89 C UNK 0 2.036 -1.456 6.248 0.00 0.00 C+0 HETATM 90 O UNK 0 1.255 -1.274 7.224 0.00 0.00 O+0 HETATM 91 N UNK 0 2.004 -2.666 5.467 0.00 0.00 N+0 HETATM 92 C UNK 0 1.029 -3.700 5.826 0.00 0.00 C+0 HETATM 93 C UNK 0 1.177 -4.807 4.816 0.00 0.00 C+0 HETATM 94 C UNK 0 1.434 -4.308 7.163 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.323 -3.189 5.864 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.406 -1.917 5.469 0.00 0.00 O+0 HETATM 97 N UNK 0 -1.545 -3.723 6.225 0.00 0.00 N+0 HETATM 98 C UNK 0 -2.756 -2.954 6.193 0.00 0.00 C+0 HETATM 99 C UNK 0 -3.894 -3.841 6.667 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.672 -1.782 7.145 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.064 -2.503 4.814 0.00 0.00 C+0 HETATM 102 O UNK 0 -2.351 -2.949 3.884 0.00 0.00 O+0 HETATM 103 N UNK 0 -4.138 -1.602 4.584 0.00 0.00 N+0 HETATM 104 C UNK 0 -4.438 -1.151 3.213 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.918 0.273 3.195 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.087 1.020 1.923 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.416 0.357 0.775 0.00 0.00 C+0 HETATM 108 N UNK 0 -3.658 0.758 -0.564 0.00 0.00 N+0 HETATM 109 O UNK 0 -2.598 -0.593 0.948 0.00 0.00 O+0 HETATM 110 C UNK 0 -5.883 -1.293 3.020 0.00 0.00 C+0 HETATM 111 O UNK 0 -6.530 -1.562 4.065 0.00 0.00 O+0 HETATM 112 C UNK 0 -6.689 -1.180 1.788 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.778 -2.538 1.104 0.00 0.00 C+0 HETATM 114 C UNK 0 -7.413 -3.546 2.067 0.00 0.00 C+0 HETATM 115 C UNK 0 -8.789 -3.150 2.501 0.00 0.00 C+0 HETATM 116 C UNK 0 -9.287 -4.202 3.450 0.00 0.00 C+0 HETATM 117 N UNK 0 -10.487 -4.060 4.182 0.00 0.00 N+0 HETATM 118 O UNK 0 -8.594 -5.223 3.583 0.00 0.00 O+0 HETATM 119 C UNK 0 -7.595 -2.408 -0.113 0.00 0.00 C+0 HETATM 120 O UNK 0 -8.328 -1.417 -0.283 0.00 0.00 O+0 HETATM 121 N UNK 0 -7.545 -3.440 -1.082 0.00 0.00 N+0 HETATM 122 C UNK 0 -8.313 -3.466 -2.290 0.00 0.00 C+0 HETATM 123 C UNK 0 -7.437 -3.172 -3.515 0.00 0.00 C+0 HETATM 124 O UNK 0 -8.261 -3.199 -4.667 0.00 0.00 O+0 HETATM 125 C UNK 0 -8.985 -4.803 -2.510 0.00 0.00 C+0 HETATM 126 C UNK 0 -7.990 -5.907 -2.620 0.00 0.00 C+0 HETATM 127 C UNK 0 -7.430 -6.320 -3.786 0.00 0.00 C+0 HETATM 128 C UNK 0 -6.502 -7.347 -3.895 0.00 0.00 C+0 HETATM 129 C UNK 0 -6.151 -7.958 -2.704 0.00 0.00 C+0 HETATM 130 C UNK 0 -6.672 -7.588 -1.497 0.00 0.00 C+0 HETATM 131 C UNK 0 -7.603 -6.550 -1.471 0.00 0.00 C+0 HETATM 132 C UNK 0 4.344 -0.521 6.534 0.00 0.00 C+0 HETATM 133 C UNK 0 4.673 -2.013 6.328 0.00 0.00 C+0 HETATM 134 C UNK 0 4.563 -0.177 7.953 0.00 0.00 C+0 HETATM 135 C UNK 0 3.602 3.249 -0.592 0.00 0.00 C+0 HETATM 136 C UNK 0 3.689 4.467 0.293 0.00 0.00 C+0 HETATM 137 C UNK 0 4.778 2.341 -0.217 0.00 0.00 C+0 HETATM 138 H UNK 0 9.298 1.933 1.269 0.00 0.00 H+0 HETATM 139 H UNK 0 9.964 3.639 1.296 0.00 0.00 H+0 HETATM 140 H UNK 0 11.049 2.248 1.161 0.00 0.00 H+0 HETATM 141 H UNK 0 7.840 2.603 -0.640 0.00 0.00 H+0 HETATM 142 H UNK 0 8.573 4.574 -4.016 0.00 0.00 H+0 HETATM 143 H UNK 0 10.141 3.999 -3.214 0.00 0.00 H+0 HETATM 144 H UNK 0 8.896 4.890 -2.259 0.00 0.00 H+0 HETATM 145 H UNK 0 6.428 3.524 -2.203 0.00 0.00 H+0 HETATM 146 H UNK 0 6.608 1.885 -3.015 0.00 0.00 H+0 HETATM 147 H UNK 0 6.798 3.416 -3.958 0.00 0.00 H+0 HETATM 148 H UNK 0 8.178 2.465 -5.304 0.00 0.00 H+0 HETATM 149 H UNK 0 9.910 -0.048 -5.035 0.00 0.00 H+0 HETATM 150 H UNK 0 10.025 1.444 -7.643 0.00 0.00 H+0 HETATM 151 H UNK 0 10.877 2.107 -6.199 0.00 0.00 H+0 HETATM 152 H UNK 0 11.256 0.450 -6.765 0.00 0.00 H+0 HETATM 153 H UNK 0 9.681 -0.711 -7.968 0.00 0.00 H+0 HETATM 154 H UNK 0 6.418 -3.206 -8.155 0.00 0.00 H+0 HETATM 155 H UNK 0 7.029 -2.494 -6.557 0.00 0.00 H+0 HETATM 156 H UNK 0 8.043 -3.659 -7.573 0.00 0.00 H+0 HETATM 157 H UNK 0 7.892 -3.022 -9.985 0.00 0.00 H+0 HETATM 158 H UNK 0 9.459 -2.608 -9.267 0.00 0.00 H+0 HETATM 159 H UNK 0 8.600 -1.387 -10.383 0.00 0.00 H+0 HETATM 160 H UNK 0 5.720 -2.391 -10.114 0.00 0.00 H+0 HETATM 161 H UNK 0 4.777 0.445 -9.925 0.00 0.00 H+0 HETATM 162 H UNK 0 3.285 -1.720 -11.518 0.00 0.00 H+0 HETATM 163 H UNK 0 3.369 0.076 -11.765 0.00 0.00 H+0 HETATM 164 H UNK 0 4.821 -0.898 -12.172 0.00 0.00 H+0 HETATM 165 H UNK 0 2.267 0.817 -9.353 0.00 0.00 H+0 HETATM 166 H UNK 0 0.959 1.677 -7.068 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.501 0.535 -7.146 0.00 0.00 H+0 HETATM 168 H UNK 0 0.193 1.268 -8.623 0.00 0.00 H+0 HETATM 169 H UNK 0 2.756 -1.305 -6.346 0.00 0.00 H+0 HETATM 170 H UNK 0 3.152 0.407 -6.569 0.00 0.00 H+0 HETATM 171 H UNK 0 1.704 -0.082 -5.554 0.00 0.00 H+0 HETATM 172 H UNK 0 0.986 -1.893 -5.731 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.117 -3.723 -6.692 0.00 0.00 H+0 HETATM 174 H UNK 0 0.284 -5.602 -6.789 0.00 0.00 H+0 HETATM 175 H UNK 0 0.659 -4.378 -8.100 0.00 0.00 H+0 HETATM 176 H UNK 0 1.765 -4.547 -6.685 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.591 -4.680 -3.699 0.00 0.00 H+0 HETATM 178 H UNK 0 1.207 -4.548 -2.914 0.00 0.00 H+0 HETATM 179 H UNK 0 0.020 -6.304 -2.043 0.00 0.00 H+0 HETATM 180 H UNK 0 0.577 -5.347 -0.669 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.337 -5.603 -1.637 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.493 -6.272 -0.243 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.485 -3.943 1.299 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.998 -3.879 -0.406 0.00 0.00 H+0 HETATM 185 H UNK 0 2.345 -2.758 -2.139 0.00 0.00 H+0 HETATM 186 H UNK 0 3.583 -1.457 -2.922 0.00 0.00 H+0 HETATM 187 H UNK 0 3.043 0.165 -3.519 0.00 0.00 H+0 HETATM 188 H UNK 0 3.724 -0.032 -1.859 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.243 0.168 -2.356 0.00 0.00 H+0 HETATM 190 H UNK 0 0.967 0.881 -3.445 0.00 0.00 H+0 HETATM 191 H UNK 0 0.260 -0.737 -3.791 0.00 0.00 H+0 HETATM 192 H UNK 0 2.187 1.546 -2.153 0.00 0.00 H+0 HETATM 193 H UNK 0 2.418 2.206 0.776 0.00 0.00 H+0 HETATM 194 H UNK 0 2.109 4.982 -1.508 0.00 0.00 H+0 HETATM 195 H UNK 0 0.117 7.528 0.522 0.00 0.00 H+0 HETATM 196 H UNK 0 0.420 5.979 1.419 0.00 0.00 H+0 HETATM 197 H UNK 0 1.728 6.817 0.527 0.00 0.00 H+0 HETATM 198 H UNK 0 0.558 6.330 -2.881 0.00 0.00 H+0 HETATM 199 H UNK 0 0.800 7.706 -1.801 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.866 7.085 -2.155 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.389 6.542 1.148 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.795 5.497 0.432 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.024 4.090 1.206 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.846 4.590 3.127 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.335 7.091 4.565 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.432 4.381 5.676 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.355 5.907 6.562 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.650 5.304 3.854 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.104 7.960 4.699 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.373 7.424 3.599 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.793 7.605 5.327 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.452 4.502 6.401 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.470 4.540 4.940 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.446 5.929 6.116 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.757 6.680 7.238 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.376 5.992 8.633 0.00 0.00 H+0 HETATM 217 H UNK 0 0.412 6.120 8.351 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.727 7.569 8.137 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.523 7.459 4.880 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.181 8.110 6.498 0.00 0.00 H+0 HETATM 221 H UNK 0 0.995 6.983 5.858 0.00 0.00 H+0 HETATM 222 H UNK 0 2.276 5.102 4.439 0.00 0.00 H+0 HETATM 223 H UNK 0 0.571 5.748 4.072 0.00 0.00 H+0 HETATM 224 H UNK 0 1.579 3.889 2.553 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.112 3.697 3.272 0.00 0.00 H+0 HETATM 226 H UNK 0 0.848 1.749 4.268 0.00 0.00 H+0 HETATM 227 H UNK 0 2.545 2.283 3.915 0.00 0.00 H+0 HETATM 228 H UNK 0 2.707 3.674 5.726 0.00 0.00 H+0 HETATM 229 H UNK 0 2.151 0.483 7.398 0.00 0.00 H+0 HETATM 230 H UNK 0 3.172 -0.518 4.811 0.00 0.00 H+0 HETATM 231 H UNK 0 2.628 -2.798 4.692 0.00 0.00 H+0 HETATM 232 H UNK 0 0.720 -4.523 3.831 0.00 0.00 H+0 HETATM 233 H UNK 0 0.599 -5.669 5.204 0.00 0.00 H+0 HETATM 234 H UNK 0 2.255 -5.065 4.642 0.00 0.00 H+0 HETATM 235 H UNK 0 0.687 -4.995 7.579 0.00 0.00 H+0 HETATM 236 H UNK 0 1.621 -3.506 7.903 0.00 0.00 H+0 HETATM 237 H UNK 0 2.410 -4.873 7.029 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.556 -4.740 6.530 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.845 -3.295 6.671 0.00 0.00 H+0 HETATM 240 H UNK 0 -3.986 -4.754 6.066 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.721 -4.160 7.725 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.510 -0.870 6.535 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.506 -1.700 7.841 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.740 -1.917 7.746 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.745 -1.212 5.322 0.00 0.00 H+0 HETATM 246 H UNK 0 -3.869 -1.757 2.486 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.845 0.236 3.456 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.398 0.865 4.011 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.528 2.025 1.980 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.106 1.331 1.706 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.067 1.435 -1.092 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.501 0.350 -1.049 0.00 0.00 H+0 HETATM 253 H UNK 0 -7.707 -0.819 2.031 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.282 -0.510 1.012 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.776 -2.902 0.881 0.00 0.00 H+0 HETATM 256 H UNK 0 -7.438 -4.508 1.565 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.683 -3.591 2.926 0.00 0.00 H+0 HETATM 258 H UNK 0 -9.483 -3.221 1.617 0.00 0.00 H+0 HETATM 259 H UNK 0 -8.903 -2.145 2.903 0.00 0.00 H+0 HETATM 260 H UNK 0 -11.391 -4.572 3.984 0.00 0.00 H+0 HETATM 261 H UNK 0 -10.510 -3.397 4.981 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.890 -4.263 -0.919 0.00 0.00 H+0 HETATM 263 H UNK 0 -9.092 -2.677 -2.291 0.00 0.00 H+0 HETATM 264 H UNK 0 -6.604 -3.898 -3.594 0.00 0.00 H+0 HETATM 265 H UNK 0 -7.016 -2.151 -3.464 0.00 0.00 H+0 HETATM 266 H UNK 0 -7.700 -3.139 -5.454 0.00 0.00 H+0 HETATM 267 H UNK 0 -9.622 -4.755 -3.412 0.00 0.00 H+0 HETATM 268 H UNK 0 -9.633 -5.019 -1.629 0.00 0.00 H+0 HETATM 269 H UNK 0 -7.702 -5.833 -4.718 0.00 0.00 H+0 HETATM 270 H UNK 0 -6.098 -7.618 -4.845 0.00 0.00 H+0 HETATM 271 H UNK 0 -5.442 -8.764 -2.743 0.00 0.00 H+0 HETATM 272 H UNK 0 -6.351 -8.080 -0.596 0.00 0.00 H+0 HETATM 273 H UNK 0 -7.986 -6.296 -0.472 0.00 0.00 H+0 HETATM 274 H UNK 0 5.084 -0.002 5.881 0.00 0.00 H+0 HETATM 275 H UNK 0 3.961 -2.650 6.845 0.00 0.00 H+0 HETATM 276 H UNK 0 4.800 -2.185 5.245 0.00 0.00 H+0 HETATM 277 H UNK 0 5.670 -2.181 6.771 0.00 0.00 H+0 HETATM 278 H UNK 0 5.208 -0.928 8.470 0.00 0.00 H+0 HETATM 279 H UNK 0 5.173 0.768 7.981 0.00 0.00 H+0 HETATM 280 H UNK 0 3.677 0.026 8.563 0.00 0.00 H+0 HETATM 281 H UNK 0 3.756 3.577 -1.625 0.00 0.00 H+0 HETATM 282 H UNK 0 2.740 4.691 0.793 0.00 0.00 H+0 HETATM 283 H UNK 0 4.056 5.376 -0.206 0.00 0.00 H+0 HETATM 284 H UNK 0 4.452 4.244 1.122 0.00 0.00 H+0 HETATM 285 H UNK 0 5.072 1.806 -1.113 0.00 0.00 H+0 HETATM 286 H UNK 0 5.596 3.022 0.130 0.00 0.00 H+0 HETATM 287 H UNK 0 4.497 1.732 0.655 0.00 0.00 H+0 CONECT 1 2 138 139 140 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 141 CONECT 5 4 6 7 8 CONECT 6 5 142 143 144 CONECT 7 5 145 146 147 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 148 CONECT 11 10 12 13 149 CONECT 12 11 150 151 152 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 153 CONECT 16 15 17 18 19 CONECT 17 16 154 155 156 CONECT 18 16 157 158 159 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 160 CONECT 22 21 23 24 161 CONECT 23 22 162 163 164 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 165 CONECT 27 26 28 29 30 CONECT 28 27 166 167 168 CONECT 29 27 169 170 171 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 172 CONECT 33 32 34 35 173 CONECT 34 33 174 175 176 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 177 CONECT 38 37 39 44 178 CONECT 39 38 40 179 180 CONECT 40 39 41 181 182 CONECT 41 40 42 43 CONECT 42 41 183 184 CONECT 43 41 CONECT 44 38 45 46 CONECT 45 44 CONECT 46 44 47 185 CONECT 47 46 48 49 50 CONECT 48 47 186 187 188 CONECT 49 47 189 190 191 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 192 CONECT 53 52 54 135 193 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 194 CONECT 57 56 58 59 60 CONECT 58 57 195 196 197 CONECT 59 57 198 199 200 CONECT 60 57 61 62 CONECT 61 60 CONECT 62 60 63 201 CONECT 63 62 64 202 203 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 204 CONECT 67 66 68 72 205 CONECT 68 67 69 206 207 CONECT 69 68 70 71 208 CONECT 70 69 209 210 211 CONECT 71 69 212 213 214 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 215 CONECT 75 74 76 77 78 CONECT 76 75 216 217 218 CONECT 77 75 219 220 221 CONECT 78 75 79 80 CONECT 79 78 CONECT 80 78 81 84 CONECT 81 80 82 222 223 CONECT 82 81 83 224 225 CONECT 83 82 84 226 227 CONECT 84 83 85 80 228 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 229 CONECT 88 87 89 132 230 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 231 CONECT 92 91 93 94 95 CONECT 93 92 232 233 234 CONECT 94 92 235 236 237 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 238 CONECT 98 97 99 100 101 CONECT 99 98 239 240 241 CONECT 100 98 242 243 244 CONECT 101 98 102 103 CONECT 102 101 CONECT 103 101 104 245 CONECT 104 103 105 110 246 CONECT 105 104 106 247 248 CONECT 106 105 107 249 250 CONECT 107 106 108 109 CONECT 108 107 251 252 CONECT 109 107 CONECT 110 104 111 112 CONECT 111 110 CONECT 112 110 113 253 254 CONECT 113 112 114 119 255 CONECT 114 113 115 256 257 CONECT 115 114 116 258 259 CONECT 116 115 117 118 CONECT 117 116 260 261 CONECT 118 116 CONECT 119 113 120 121 CONECT 120 119 CONECT 121 119 122 262 CONECT 122 121 123 125 263 CONECT 123 122 124 264 265 CONECT 124 123 266 CONECT 125 122 126 267 268 CONECT 126 125 127 131 CONECT 127 126 128 269 CONECT 128 127 129 270 CONECT 129 128 130 271 CONECT 130 129 131 272 CONECT 131 130 126 273 CONECT 132 88 133 134 274 CONECT 133 132 275 276 277 CONECT 134 132 278 279 280 CONECT 135 53 136 137 281 CONECT 136 135 282 283 284 CONECT 137 135 285 286 287 CONECT 138 1 CONECT 139 1 CONECT 140 1 CONECT 141 4 CONECT 142 6 CONECT 143 6 CONECT 144 6 CONECT 145 7 CONECT 146 7 CONECT 147 7 CONECT 148 10 CONECT 149 11 CONECT 150 12 CONECT 151 12 CONECT 152 12 CONECT 153 15 CONECT 154 17 CONECT 155 17 CONECT 156 17 CONECT 157 18 CONECT 158 18 CONECT 159 18 CONECT 160 21 CONECT 161 22 CONECT 162 23 CONECT 163 23 CONECT 164 23 CONECT 165 26 CONECT 166 28 CONECT 167 28 CONECT 168 28 CONECT 169 29 CONECT 170 29 CONECT 171 29 CONECT 172 32 CONECT 173 33 CONECT 174 34 CONECT 175 34 CONECT 176 34 CONECT 177 37 CONECT 178 38 CONECT 179 39 CONECT 180 39 CONECT 181 40 CONECT 182 40 CONECT 183 42 CONECT 184 42 CONECT 185 46 CONECT 186 48 CONECT 187 48 CONECT 188 48 CONECT 189 49 CONECT 190 49 CONECT 191 49 CONECT 192 52 CONECT 193 53 CONECT 194 56 CONECT 195 58 CONECT 196 58 CONECT 197 58 CONECT 198 59 CONECT 199 59 CONECT 200 59 CONECT 201 62 CONECT 202 63 CONECT 203 63 CONECT 204 66 CONECT 205 67 CONECT 206 68 CONECT 207 68 CONECT 208 69 CONECT 209 70 CONECT 210 70 CONECT 211 70 CONECT 212 71 CONECT 213 71 CONECT 214 71 CONECT 215 74 CONECT 216 76 CONECT 217 76 CONECT 218 76 CONECT 219 77 CONECT 220 77 CONECT 221 77 CONECT 222 81 CONECT 223 81 CONECT 224 82 CONECT 225 82 CONECT 226 83 CONECT 227 83 CONECT 228 84 CONECT 229 87 CONECT 230 88 CONECT 231 91 CONECT 232 93 CONECT 233 93 CONECT 234 93 CONECT 235 94 CONECT 236 94 CONECT 237 94 CONECT 238 97 CONECT 239 99 CONECT 240 99 CONECT 241 99 CONECT 242 100 CONECT 243 100 CONECT 244 100 CONECT 245 103 CONECT 246 104 CONECT 247 105 CONECT 248 105 CONECT 249 106 CONECT 250 106 CONECT 251 108 CONECT 252 108 CONECT 253 112 CONECT 254 112 CONECT 255 113 CONECT 256 114 CONECT 257 114 CONECT 258 115 CONECT 259 115 CONECT 260 117 CONECT 261 117 CONECT 262 121 CONECT 263 122 CONECT 264 123 CONECT 265 123 CONECT 266 124 CONECT 267 125 CONECT 268 125 CONECT 269 127 CONECT 270 128 CONECT 271 129 CONECT 272 130 CONECT 273 131 CONECT 274 132 CONECT 275 133 CONECT 276 133 CONECT 277 133 CONECT 278 134 CONECT 279 134 CONECT 280 134 CONECT 281 135 CONECT 282 136 CONECT 283 136 CONECT 284 136 CONECT 285 137 CONECT 286 137 CONECT 287 137 MASTER 0 0 0 0 0 0 0 0 287 0 576 0 END SMILES for NP0011777 (MTC A)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([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@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)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])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[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])C([H])([H])C1([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])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011777 (MTC A)InChI=1S/C91H150N22O24/c1-46(2)41-58(72(126)109-91(25,26)83(137)113-40-30-33-59(113)73(127)103-65(47(3)4)74(128)111-90(23,24)82(136)112-89(21,22)80(134)102-56(35-38-62(93)118)60(116)43-54(34-37-61(92)117)70(124)99-55(45-114)42-53-31-28-27-29-32-53)100-64(120)44-95-76(130)84(11,12)110-75(129)66(48(5)6)104-81(135)88(19,20)108-71(125)57(36-39-63(94)119)101-67(121)49(7)96-78(132)86(15,16)106-69(123)51(9)98-79(133)87(17,18)107-68(122)50(8)97-77(131)85(13,14)105-52(10)115/h27-29,31-32,46-51,54-59,65-66,114H,30,33-45H2,1-26H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,130)(H,96,132)(H,97,131)(H,98,133)(H,99,124)(H,100,120)(H,101,121)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,123)(H,107,122)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t49-,50+,51-,54+,55+,56+,57+,58-,59+,65-,66-/m0/s1 3D Structure for NP0011777 (MTC A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C91H150N22O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1936.3310 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1935.11933 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6R)-6-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6R)-6-(2-{2-[(2S)-2-{[(2R)-1-{2-[(2S)-2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)CC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H150N22O24/c1-46(2)41-58(72(126)109-91(25,26)83(137)113-40-30-33-59(113)73(127)103-65(47(3)4)74(128)111-90(23,24)82(136)112-89(21,22)80(134)102-56(35-38-62(93)118)60(116)43-54(34-37-61(92)117)70(124)99-55(45-114)42-53-31-28-27-29-32-53)100-64(120)44-95-76(130)84(11,12)110-75(129)66(48(5)6)104-81(135)88(19,20)108-71(125)57(36-39-63(94)119)101-67(121)49(7)96-78(132)86(15,16)106-69(123)51(9)98-79(133)87(17,18)107-68(122)50(8)97-77(131)85(13,14)105-52(10)115/h27-29,31-32,46-51,54-59,65-66,114H,30,33-45H2,1-26H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,130)(H,96,132)(H,97,131)(H,98,133)(H,99,124)(H,100,120)(H,101,121)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,123)(H,107,122)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MHFQJGDAGRDFMM-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006910 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444795 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585048 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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