Showing NP-Card for Cam-PDH (NP0085335)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:53:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:53:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085335 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cam-PDH | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cam-PDH is found in Cancer magister . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085335 (Cam-PDH)Mrv1652304292207532D 134134 0 0 1 0 999 V2000 0.4376 5.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 4.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 3.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.6960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2112 2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 0.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 4.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 4.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 4.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7390 5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 5.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 4.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3481 4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 3.0168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 2.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 5.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 5.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 5.7798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8759 6.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 7.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2549 6.9506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 7.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8898 5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4711 6.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 5.9436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4850 5.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2827 4.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8640 5.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4989 4.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8501 6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6477 6.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2291 6.9036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0128 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0267 6.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2430 5.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6080 7.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6338 7.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 4.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 6.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 3.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 4.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1149 5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 4.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 4.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 3.1169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0542 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 3.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 2.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3804 2.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1167 3.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8071 2.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5435 3.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2338 2.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 2.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3969 3.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0872 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8236 2.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5140 2.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2503 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9407 2.3994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6770 2.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3674 2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1038 2.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7941 2.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5305 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2208 2.1603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9572 2.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6475 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3839 2.4526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0743 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8106 2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5010 1.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4549 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2373 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9277 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6641 2.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8817 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8566 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4299 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7396 3.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6015 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1748 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4384 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3924 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0828 -0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6560 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5765 3.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1498 3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7231 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5055 4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3214 1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8946 1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5850 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1583 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4679 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2963 3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8696 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1793 4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4429 3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 5.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6145 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8781 1.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0162 3.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5895 3.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3259 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7611 1.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 1.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 37 44 2 0 0 0 0 30 45 2 0 0 0 0 23 46 2 0 0 0 0 16 47 2 0 0 0 0 10 48 2 0 0 0 0 49 2 1 6 0 0 0 49 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 49 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 55 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 1 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 1 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 6 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 6 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 88 95 2 0 0 0 0 86 96 1 0 0 0 0 96 97 1 0 0 0 0 85 98 2 0 0 0 0 83 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 82104 2 0 0 0 0 80105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 79109 2 0 0 0 0 77110 1 0 0 0 0 110111 1 1 0 0 0 110112 1 0 0 0 0 112113 1 0 0 0 0 76114 2 0 0 0 0 74115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 73119 2 0 0 0 0 71120 1 0 0 0 0 120121 1 0 0 0 0 70122 2 0 0 0 0 68123 1 0 0 0 0 123124 1 6 0 0 0 123125 1 0 0 0 0 125126 1 0 0 0 0 67127 2 0 0 0 0 65128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 129131 1 0 0 0 0 64132 2 0 0 0 0 61133 2 0 0 0 0 54134 2 0 0 0 0 M END 3D MOL for NP0085335 (Cam-PDH)RDKit 3D 277277 0 0 0 0 0 0 0 0999 V2000 4.0999 -0.4414 -2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -1.4242 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -1.0413 0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6672 -2.2810 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.1276 0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7851 1.2383 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 2.4500 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 2.7416 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 3.3943 -1.3368 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1560 3.8182 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 4.7434 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 4.6670 -1.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 4.6895 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 3.5935 -2.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 5.7154 -1.7858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8214 6.8074 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 6.5276 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 5.4293 1.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 7.3995 1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 5.1402 -2.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 4.9955 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 5.4099 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 4.4104 -1.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0463 5.3146 -1.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 6.6239 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 7.1106 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 7.6499 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1747 8.7082 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 8.1820 -2.3826 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1552 9.3841 -3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 7.1933 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 8.3130 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 9.5422 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 10.4080 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 9.9039 2.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2698 9.6250 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 8.1347 4.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 7.7799 5.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 6.5565 5.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 8.7034 6.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 11.2048 2.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 11.2747 2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 10.1466 2.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 12.4625 2.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8234 13.4143 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 12.8374 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 12.0566 2.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 12.0509 4.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 12.4136 5.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 11.6174 4.3796 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2372 11.6691 5.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 10.1479 3.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 9.7201 4.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 8.3818 3.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 10.5844 4.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 3.6323 -2.6573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0694 4.2859 -3.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 2.2964 -2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.4624 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.3726 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 1.3098 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.2763 2.9176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -0.1039 4.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1757 1.1499 4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 2.4167 4.4318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0120 3.5629 4.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 2.4857 5.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.3126 4.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 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0 130269 1 0 130270 1 0 M END 3D SDF for NP0085335 (Cam-PDH)Mrv1652304292207532D 134134 0 0 1 0 999 V2000 0.4376 5.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 4.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 3.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.6960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2112 2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5189 0.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 4.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 4.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 4.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7390 5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 4.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 5.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 4.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3481 4.0237 0.0000 C 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -11.0267 6.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2430 5.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6080 7.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6338 7.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 4.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 6.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 3.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 4.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1149 5.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 5.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 4.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 4.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 3.1169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0542 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 3.4889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 2.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3804 2.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1167 3.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8071 2.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5435 3.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2338 2.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 2.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3969 3.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0872 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8236 2.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5140 2.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2503 2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9407 2.3994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6770 2.7714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3674 2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1038 2.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7941 2.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5305 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2208 2.1603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9572 2.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6475 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3839 2.4526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0743 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8106 2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5010 1.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4549 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2373 2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9277 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6641 2.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8817 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8566 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4299 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7396 3.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6015 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1748 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4384 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3924 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0828 -0.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6560 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5765 3.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1498 3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7231 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5055 4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3214 1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8946 1.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5850 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1583 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4679 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2963 3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8696 3.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1793 4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4429 3.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 5.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6145 1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8781 1.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0162 3.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5895 3.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3259 4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7611 1.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 1.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 4.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 37 44 2 0 0 0 0 30 45 2 0 0 0 0 23 46 2 0 0 0 0 16 47 2 0 0 0 0 10 48 2 0 0 0 0 49 2 1 6 0 0 0 49 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 49 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 55 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 6 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 1 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 1 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 6 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 6 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 88 95 2 0 0 0 0 86 96 1 0 0 0 0 96 97 1 0 0 0 0 85 98 2 0 0 0 0 83 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 82104 2 0 0 0 0 80105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 79109 2 0 0 0 0 77110 1 0 0 0 0 110111 1 1 0 0 0 110112 1 0 0 0 0 112113 1 0 0 0 0 76114 2 0 0 0 0 74115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 73119 2 0 0 0 0 71120 1 0 0 0 0 120121 1 0 0 0 0 70122 2 0 0 0 0 68123 1 0 0 0 0 123124 1 6 0 0 0 123125 1 0 0 0 0 125126 1 0 0 0 0 67127 2 0 0 0 0 65128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 129131 1 0 0 0 0 64132 2 0 0 0 0 61133 2 0 0 0 0 54134 2 0 0 0 0 M END > <DATABASE_ID> NP0085335 > <DATABASE_NAME> NP-MRD > <SMILES> CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O > <INCHI_IDENTIFIER> InChI=1S/C83H143N23O27S/c1-15-42(11)65(104-76(126)50(29-39(5)6)96-70(120)47(22-23-62(113)114)93-77(127)55(36-107)101-68(118)45(85)31-58(86)109)82(132)100-52(33-60(88)111)75(125)102-56(37-108)78(128)105-66(43(12)16-2)81(131)99-49(28-38(3)4)69(119)90-35-61(112)92-54(30-40(7)8)83(133)106-26-19-21-57(106)79(129)94-46(20-17-18-25-84)72(122)103-64(41(9)10)80(130)95-48(24-27-134-14)71(121)97-51(32-59(87)110)74(124)98-53(34-63(115)116)73(123)91-44(13)67(89)117/h38-57,64-66,107-108H,15-37,84-85H2,1-14H3,(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,117)(H,90,119)(H,91,123)(H,92,112)(H,93,127)(H,94,129)(H,95,130)(H,96,120)(H,97,121)(H,98,124)(H,99,131)(H,100,132)(H,101,118)(H,102,125)(H,103,122)(H,104,126)(H,105,128)(H,113,114)(H,115,116)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1 > <INCHI_KEY> PKIZSEQHUNPHEC-IXMPYEKYSA-N > <FORMULA> C83H143N23O27S > <MOLECULAR_WEIGHT> 1927.25 > <EXACT_MASS> 1926.024447611 > <JCHEM_ACCEPTOR_COUNT> 29 > <JCHEM_ATOM_COUNT> 277 > <JCHEM_AVERAGE_POLARIZABILITY> 198.81502572327136 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 26 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid > <ALOGPS_LOGP> -2.97 > <JCHEM_LOGP> -14.911837345147893 > <ALOGPS_LOGS> -4.89 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.819967466272129 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.215896921756082 > <JCHEM_PKA_STRONGEST_BASIC> 10.178321427489692 > <JCHEM_POLAR_SURFACE_AREA> 825.3700000000003 > <JCHEM_REFRACTIVITY> 474.6670000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 65 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.47e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085335 (Cam-PDH)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 0.817 9.872 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.902 8.779 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 1.498 7.293 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 0.009 6.899 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.394 5.413 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.691 4.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.287 2.834 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.372 1.742 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 0.969 0.255 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -1.076 7.992 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 -2.565 7.598 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -3.650 8.691 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.246 10.177 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.331 11.270 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.757 10.571 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.139 8.298 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -6.224 9.390 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -7.713 8.997 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.117 7.511 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.605 7.117 0.000 0.00 0.00 C+0 HETATM 21 S UNK 0 -10.009 5.631 0.000 0.00 0.00 S+0 HETATM 22 C UNK 0 -11.498 5.238 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.798 10.090 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 -10.287 9.696 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -11.372 10.789 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.968 12.275 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -12.054 13.368 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -13.542 12.974 0.000 0.00 0.00 N+0 HETATM 29 O UNK 0 -11.650 14.854 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -12.861 10.396 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 -13.946 11.488 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 -15.435 11.095 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -15.839 9.609 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -17.328 9.215 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -18.413 10.308 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -17.731 7.729 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -16.520 12.187 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 -18.009 11.794 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 -19.094 12.887 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -18.691 14.373 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -20.583 12.493 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -20.987 11.007 0.000 0.00 0.00 N+0 HETATM 43 O UNK 0 -21.668 13.586 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -16.116 13.674 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -13.265 8.909 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -8.394 11.576 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -5.542 6.812 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.672 9.478 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.391 9.172 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.948 10.608 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.485 10.522 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.879 9.033 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 4.584 8.199 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 4.498 6.661 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.787 5.818 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.701 4.281 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.990 3.437 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.364 4.132 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.904 1.900 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 7.162 6.513 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 8.450 5.669 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 9.825 6.364 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 11.113 5.521 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 12.488 6.215 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 13.777 5.372 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 15.151 6.066 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 16.440 5.223 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.814 5.917 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 19.103 5.074 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 20.478 5.769 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 21.766 4.925 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 23.141 5.620 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 24.430 4.777 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 25.804 5.471 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 27.093 4.628 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 28.467 5.322 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 29.756 4.479 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 31.130 5.173 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 32.419 4.330 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 33.794 5.025 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 35.082 4.181 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 36.457 4.876 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 37.746 4.033 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 39.120 4.727 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 40.409 3.884 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.783 4.578 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 43.072 3.735 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 44.446 4.429 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 45.735 3.586 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 45.649 2.049 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 47.110 4.281 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 48.398 3.437 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 49.773 4.132 0.000 0.00 0.00 N+0 HETATM 94 O UNK 0 48.312 1.900 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 44.532 5.967 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 41.869 6.116 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 40.581 6.959 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 40.323 2.346 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 37.660 2.495 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 36.285 1.801 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 36.199 0.263 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 37.488 -0.580 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 34.825 -0.431 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 36.543 6.413 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 33.880 6.562 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 32.591 7.405 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 31.216 6.711 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 32.677 8.943 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 32.333 2.793 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 29.670 2.941 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 30.959 2.098 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 28.295 2.247 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 27.007 3.090 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 28.553 6.860 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 25.890 7.009 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 24.601 7.852 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 23.227 7.157 0.000 0.00 0.00 N+0 HETATM 118 O UNK 0 24.687 9.389 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 24.344 3.239 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 21.680 3.388 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 20.306 2.693 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 20.564 7.306 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 17.900 7.455 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 19.275 8.149 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 16.612 8.298 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 16.698 9.836 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 16.354 3.685 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 13.691 3.834 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 12.316 3.140 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 12.230 1.602 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 11.028 3.983 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 12.574 7.753 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 9.285 4.375 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 3.124 5.967 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 49 CONECT 3 2 4 CONECT 4 3 5 10 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 CONECT 10 4 11 48 CONECT 11 10 12 CONECT 12 11 13 16 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 12 17 47 CONECT 17 16 18 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 CONECT 23 18 24 46 CONECT 24 23 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 25 31 45 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 32 38 44 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 37 CONECT 45 30 CONECT 46 23 CONECT 47 16 CONECT 48 10 CONECT 49 2 50 53 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 49 54 CONECT 54 53 55 134 CONECT 55 54 56 60 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 CONECT 61 60 62 133 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 132 CONECT 65 64 66 128 CONECT 66 65 67 CONECT 67 66 68 127 CONECT 68 67 69 123 CONECT 69 68 70 CONECT 70 69 71 122 CONECT 71 70 72 120 CONECT 72 71 73 CONECT 73 72 74 119 CONECT 74 73 75 115 CONECT 75 74 76 CONECT 76 75 77 114 CONECT 77 76 78 110 CONECT 78 77 79 CONECT 79 78 80 109 CONECT 80 79 81 105 CONECT 81 80 82 CONECT 82 81 83 104 CONECT 83 82 84 99 CONECT 84 83 85 CONECT 85 84 86 98 CONECT 86 85 87 96 CONECT 87 86 88 CONECT 88 87 89 95 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 88 CONECT 96 86 97 CONECT 97 96 CONECT 98 85 CONECT 99 83 100 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 82 CONECT 105 80 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 CONECT 109 79 CONECT 110 77 111 112 CONECT 111 110 CONECT 112 110 113 CONECT 113 112 CONECT 114 76 CONECT 115 74 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 73 CONECT 120 71 121 CONECT 121 120 CONECT 122 70 CONECT 123 68 124 125 CONECT 124 123 CONECT 125 123 126 CONECT 126 125 CONECT 127 67 CONECT 128 65 129 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 CONECT 132 64 CONECT 133 61 CONECT 134 54 MASTER 0 0 0 0 0 0 0 0 134 0 268 0 END SMILES for NP0085335 (Cam-PDH)CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O INCHI for NP0085335 (Cam-PDH)InChI=1S/C83H143N23O27S/c1-15-42(11)65(104-76(126)50(29-39(5)6)96-70(120)47(22-23-62(113)114)93-77(127)55(36-107)101-68(118)45(85)31-58(86)109)82(132)100-52(33-60(88)111)75(125)102-56(37-108)78(128)105-66(43(12)16-2)81(131)99-49(28-38(3)4)69(119)90-35-61(112)92-54(30-40(7)8)83(133)106-26-19-21-57(106)79(129)94-46(20-17-18-25-84)72(122)103-64(41(9)10)80(130)95-48(24-27-134-14)71(121)97-51(32-59(87)110)74(124)98-53(34-63(115)116)73(123)91-44(13)67(89)117/h38-57,64-66,107-108H,15-37,84-85H2,1-14H3,(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,117)(H,90,119)(H,91,123)(H,92,112)(H,93,127)(H,94,129)(H,95,130)(H,96,120)(H,97,121)(H,98,124)(H,99,131)(H,100,132)(H,101,118)(H,102,125)(H,103,122)(H,104,126)(H,105,128)(H,113,114)(H,115,116)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1 3D Structure for NP0085335 (Cam-PDH) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C83H143N23O27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1927.2500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1926.02445 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C83H143N23O27S/c1-15-42(11)65(104-76(126)50(29-39(5)6)96-70(120)47(22-23-62(113)114)93-77(127)55(36-107)101-68(118)45(85)31-58(86)109)82(132)100-52(33-60(88)111)75(125)102-56(37-108)78(128)105-66(43(12)16-2)81(131)99-49(28-38(3)4)69(119)90-35-61(112)92-54(30-40(7)8)83(133)106-26-19-21-57(106)79(129)94-46(20-17-18-25-84)72(122)103-64(41(9)10)80(130)95-48(24-27-134-14)71(121)97-51(32-59(87)110)74(124)98-53(34-63(115)116)73(123)91-44(13)67(89)117/h38-57,64-66,107-108H,15-37,84-85H2,1-14H3,(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,117)(H,90,119)(H,91,123)(H,92,112)(H,93,127)(H,94,129)(H,95,130)(H,96,120)(H,97,121)(H,98,124)(H,99,131)(H,100,132)(H,101,118)(H,102,125)(H,103,122)(H,104,126)(H,105,128)(H,113,114)(H,115,116)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PKIZSEQHUNPHEC-IXMPYEKYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00055153 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 163183831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |