Showing NP-Card for Alamethicin F (NP0061015)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:57:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:57:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061015 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Alamethicin F | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-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}-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylethyl)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. Alamethicin F is found in Trichoderma atroviride and Trichoderma atroviride F80317. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-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}-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061015 (Alamethicin F)
Mrv1652304282207572D
139141 0 0 1 0 999 V2000
-14.3039 26.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5244 26.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9085 23.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1126 21.8680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2147 21.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9747 20.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5567 20.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6588 19.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7609 18.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5209 18.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6491 16.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0835 11.5137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.8697 9.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8443 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9397 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4859 3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8241 4.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 10.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3674 9.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8435 11.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9456 10.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5015 11.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 13.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3560 13.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2311 16.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5732 15.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 15.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 16.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9650 17.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8401 19.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4775 19.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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36 38 1 0 0 0 0
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40 41 2 0 0 0 0
40 42 1 0 0 0 0
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43 44 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 1 0 0 0 0
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52 53 1 0 0 0 0
53 54 1 0 0 0 0
50 54 1 0 0 0 0
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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
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59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
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67 68 2 0 0 0 0
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M END
3D MOL for NP0061015 (Alamethicin F)
RDKit 3D
290292 0 0 0 0 0 0 0 0999 V2000
-10.4854 1.8892 6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3147 0.8765 5.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5066 1.2352 3.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9531 -0.4465 5.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7856 -1.4642 4.3419 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5154 -2.7843 5.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0988 -1.5745 3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7201 -1.0893 3.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 0.0119 3.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3629 -1.9972 2.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8394 -3.3019 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3675 -3.5378 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9954 -2.8555 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3178 -1.6128 1.4038 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9219 -0.6507 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1336 -0.7579 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1047 0.3332 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5917 1.3111 -1.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7574 2.1001 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9502 0.5984 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4775 2.2517 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 2.4608 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2504 2.8852 -2.5554 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 3.7883 -2.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3752 5.0119 -3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0101 2.2370 -3.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4341 2.6096 -2.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6616 1.0831 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 2.9138 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 2.9412 -3.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2827 3.7302 -5.0971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2757 4.5372 -5.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8666 6.5933 -4.8202 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7897 7.2864 -5.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 8.5565 -6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 8.7586 -7.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 9.6983 -8.3596 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 8.1595 -7.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 7.4087 -3.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 8.0126 -3.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 7.4584 -2.4534 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 8.1182 -1.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0275 7.7573 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 9.6381 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 7.8009 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 7.7284 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 7.6205 0.8246 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 7.3823 1.5845 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3890 6.3316 2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 5.7165 2.6693 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 5.9528 3.4630 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 4.9682 4.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3876 5.2366 5.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 5.1832 5.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4128 3.5633 4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 3.1725 3.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
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125267 1 0
125268 1 0
126269 1 0
127270 1 0
127271 1 0
129272 1 0
130273 1 0
131274 1 0
132275 1 0
133276 1 0
M END
3D SDF for NP0061015 (Alamethicin F)
Mrv1652304282207572D
139141 0 0 1 0 999 V2000
-14.3039 26.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5244 26.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.5403 25.4962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8823 24.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1223 25.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9844 24.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3265 23.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6685 23.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9085 23.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7706 22.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1126 21.8680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2147 21.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9747 20.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5567 20.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6588 19.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7609 18.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5209 18.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1029 18.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2050 17.5979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5470 17.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7870 17.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6491 16.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9912 15.7838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0932 14.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8532 14.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4353 14.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5373 13.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6394 12.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3994 12.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9815 12.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0835 11.5137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4256 11.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6656 11.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5276 10.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8697 9.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 9.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 9.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3138 8.3832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 7.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 7.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5179 6.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 6.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 5.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5441 5.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 5.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6461 4.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 3.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 3.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 3.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 2.0562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1800 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 2.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 1.5885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 1.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1296 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6806 1.2766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2207 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -0.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 0.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -1.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -0.9061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7313 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 -2.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -4.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 -3.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 -0.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 -1.8416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4317 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2418 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5119 -0.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9718 0.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3220 0.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7017 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4317 -3.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5119 -2.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0520 -2.9329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8621 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4022 -3.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2123 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7524 -3.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4824 -4.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6722 -4.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1321 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7819 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9718 -3.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4905 4.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9620 5.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0641 4.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4062 4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8241 4.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 10.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3674 9.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8435 11.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9456 10.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5015 11.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 13.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3560 13.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2311 16.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5732 15.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 15.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 16.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1552 15.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9650 17.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8401 19.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4775 19.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3526 22.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8287 24.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8242 23.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3297 25.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8016 25.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8477 26.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1006 26.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9181 27.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0961 27.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9884 28.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3117 28.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3821 29.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5647 28.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7400 27.5446 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
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11 12 1 0 0 0 0
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18 19 1 0 0 0 0
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71 72 1 0 0 0 0
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76 77 2 0 0 0 0
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88 96 1 0 0 0 0
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66 98 1 0 0 0 0
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62100 1 0 0 0 0
62101 1 0 0 0 0
58102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
47105 1 0 0 0 0
47106 1 0 0 0 0
43107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
31113 1 0 0 0 0
113114 1 0 0 0 0
113115 1 0 0 0 0
27116 1 0 0 0 0
27117 1 0 0 0 0
23118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
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15124 1 0 0 0 0
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3129 1 0 0 0 0
129130 1 0 0 0 0
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131132 2 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
133135 1 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
136138 1 0 0 0 0
133139 1 0 0 0 0
M END
> <DATABASE_ID>
NP0061015
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C[C@H](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(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(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/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,65+,66-/m0/s1
> <INCHI_KEY>
YPZSDWIWYLTCKG-PXROJGARSA-N
> <FORMULA>
C92H151N23O24
> <MOLECULAR_WEIGHT>
1963.357
> <EXACT_MASS>
1962.130232834
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
290
> <JCHEM_AVERAGE_POLARIZABILITY>
206.53732789070688
> <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-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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-[(2R)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]pentanediamide
> <ALOGPS_LOGP>
1.97
> <JCHEM_LOGP>
-6.630159187333332
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.743845955201827
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.364568828801854
> <JCHEM_POLAR_SURFACE_AREA>
713.92
> <JCHEM_REFRACTIVITY>
501.4365999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <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-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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-[(2R)-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 NP0061015 (Alamethicin F)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 -26.701 49.637 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -25.245 49.133 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 -25.275 47.593 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -24.047 46.664 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -22.628 47.263 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -24.238 45.136 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -23.009 44.207 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -21.781 43.278 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -20.363 43.877 0.000 0.00 0.00 O+0 HETATM 10 N UNK 0 -21.972 41.749 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -20.744 40.820 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -20.934 39.292 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -22.353 38.693 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 -19.706 38.363 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -19.896 36.835 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -20.087 35.307 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -21.506 34.708 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 -18.859 34.378 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -19.049 32.849 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -17.821 31.920 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -16.402 32.519 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 -18.012 30.392 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 -16.783 29.463 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -16.974 27.935 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -18.393 27.336 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 -15.746 27.006 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -15.936 25.478 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -16.127 23.950 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -17.546 23.350 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 -14.899 23.020 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -15.089 21.492 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -13.861 20.563 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -12.442 21.162 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 -14.052 19.035 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 -12.823 18.106 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.595 17.177 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -10.177 17.776 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 -11.786 15.649 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 -10.558 14.720 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.748 13.191 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -12.167 12.592 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 -9.520 12.262 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 -9.710 10.734 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.482 9.805 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.064 10.404 0.000 0.00 0.00 O+0 HETATM 46 N UNK 0 -8.673 8.277 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 -7.445 7.348 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.216 6.419 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.798 7.018 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 -6.407 4.891 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 -5.283 3.838 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.936 2.444 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.464 2.634 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.755 4.146 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.770 4.129 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.266 5.584 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 -2.762 2.965 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 -1.250 3.256 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.242 2.092 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.746 0.637 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 1.270 2.383 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 2.279 1.219 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.287 0.055 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 2.783 -1.400 0.000 0.00 0.00 O+0 HETATM 65 N UNK 0 4.799 0.346 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 5.807 -0.818 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.815 -1.982 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 6.311 -3.438 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 8.328 -1.691 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 9.336 -2.856 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.832 -4.311 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.840 -5.475 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 10.344 -8.094 0.000 0.00 0.00 O+0 HETATM 75 N UNK 0 7.824 -7.221 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 10.848 -2.565 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 11.352 -1.109 0.000 0.00 0.00 O+0 HETATM 78 N UNK 0 11.856 -3.729 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 13.368 -3.438 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 13.873 -1.982 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.385 -1.691 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 15.889 -0.236 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 14.881 0.928 0.000 0.00 0.00 O+0 HETATM 84 N UNK 0 17.401 0.055 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 14.377 -4.602 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 13.873 -6.057 0.000 0.00 0.00 O+0 HETATM 87 N UNK 0 15.889 -4.311 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 16.897 -5.475 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 18.409 -5.184 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 19.417 -6.348 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 20.930 -6.057 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 21.938 -7.221 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 21.434 -8.676 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 19.922 -8.967 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 18.913 -7.803 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 16.393 -6.930 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 14.881 -7.221 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 6.971 0.190 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 4.643 -1.826 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 3.443 2.227 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 1.114 0.211 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.746 4.711 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -1.754 5.875 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.766 5.002 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -6.516 8.576 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -8.374 6.120 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -11.129 10.135 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -11.320 8.607 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -10.092 7.678 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -12.738 8.008 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -11.894 19.334 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -13.752 16.878 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -16.508 20.893 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -16.698 19.365 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -17.736 21.822 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -14.408 25.287 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -17.465 25.668 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -15.365 30.062 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -14.137 29.133 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -12.718 29.732 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 -12.527 31.260 0.000 0.00 0.00 O+0 HETATM 122 N UNK 0 -11.490 28.803 0.000 0.00 0.00 N+0 HETATM 123 C UNK 0 -20.468 32.250 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -18.368 36.644 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -21.425 37.025 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -19.325 41.419 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -22.080 45.435 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -23.938 42.978 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -26.749 47.145 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -27.630 48.409 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -23.982 50.014 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -22.588 49.360 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 -24.114 51.548 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -22.579 51.679 0.000 0.00 0.00 C+0 HETATM 135 N UNK 0 -24.245 53.082 0.000 0.00 0.00 N+0 HETATM 136 C UNK 0 -22.982 53.963 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 -23.113 55.498 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 -21.587 53.310 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -25.648 51.417 0.000 0.00 0.00 C+0 CONECT 1 2 130 CONECT 2 1 3 131 CONECT 3 2 4 129 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 127 128 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 126 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 124 125 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 123 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 118 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 116 117 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 113 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 111 112 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 44 107 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 105 106 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 59 102 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 63 100 101 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 98 99 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 76 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 CONECT 76 70 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 85 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 79 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 96 CONECT 89 88 90 CONECT 90 89 91 95 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 90 CONECT 96 88 97 CONECT 97 96 CONECT 98 66 CONECT 99 66 CONECT 100 62 CONECT 101 62 CONECT 102 58 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 47 CONECT 106 47 CONECT 107 43 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 CONECT 111 35 CONECT 112 35 CONECT 113 31 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 27 CONECT 117 27 CONECT 118 23 119 CONECT 119 118 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 CONECT 123 19 CONECT 124 15 CONECT 125 15 CONECT 126 11 CONECT 127 7 CONECT 128 7 CONECT 129 3 130 CONECT 130 129 1 CONECT 131 2 132 133 CONECT 132 131 CONECT 133 131 134 135 139 CONECT 134 133 CONECT 135 133 136 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 CONECT 139 133 MASTER 0 0 0 0 0 0 0 0 139 0 282 0 END SMILES for NP0061015 (Alamethicin F)CC(C)C[C@H](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(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(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 NP0061015 (Alamethicin F)InChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,65+,66-/m0/s1 3D Structure for NP0061015 (Alamethicin F) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C92H151N23O24 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1963.3570 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1962.13023 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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-[(2R)-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-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)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-[(2R)-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[C@H](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(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(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/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,65+,66-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YPZSDWIWYLTCKG-PXROJGARSA-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 | 163064632 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
