Showing NP-Card for TMC-95 D (NP0003248)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:32:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | TMC-95 D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | TMC-95 D is found in Apiospora and Arthrinium arundinis. It was first documented in 2000 (PMID: 10805568). Based on a literature review very few articles have been published on (10S,11R,12S,15R,18S)-10,11,14,17,23-pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3R)-3-methyl-2-oxopentanamido]-9-oxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]Tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003248 (TMC-95 D)Mrv1652307012117073D 87 90 0 0 0 0 999 V2000 -8.1505 2.7999 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 4.0738 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 4.0091 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 2.7698 -0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 2.2659 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 2.9322 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 0.9804 -0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8265 0.6760 0.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.4306 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -0.2454 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 0.7826 -0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5107 2.2724 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4303 3.1332 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 4.5444 0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.7308 1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.5663 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.4031 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -1.3576 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.4153 -1.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8803 0.3937 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 1.2068 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 2.2586 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 0.9205 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -0.0768 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 1.7962 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9567 1.9402 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 1.2565 1.4392 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6122 -0.1228 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -1.9054 -1.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0480 -2.8443 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -3.8781 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -4.7939 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -4.6289 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -5.5500 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -3.6333 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -2.7065 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -3.4149 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -3.3841 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.8232 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.2290 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.2994 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -2.8705 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -2.9286 -1.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -2.3307 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.6598 -2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.3442 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8747 -0.7840 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -0.2109 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9160 0.1399 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0768 2.4468 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1586 2.8747 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6215 2.0217 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 5.0214 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 4.8891 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 2.2697 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 1.0225 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 0.6481 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.2752 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.4998 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 2.4816 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 5.1891 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 4.9465 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.2625 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.1731 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.2242 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 2.7917 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 1.0119 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 2.2919 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 2.7924 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 1.2705 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 1.9217 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 -0.8321 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -0.4195 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -0.1406 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.0349 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -2.0234 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -3.9783 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -5.5798 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -6.2769 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -1.9693 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.7910 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -2.8073 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -1.7604 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -3.3338 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -0.7267 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.2426 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.1027 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 7 1 0 0 0 0 36 30 2 0 0 0 0 42 37 2 0 0 0 0 46 41 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 4 55 1 0 0 0 0 7 56 1 6 0 0 0 8 57 1 0 0 0 0 11 58 1 6 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 16 63 1 0 0 0 0 19 64 1 6 0 0 0 20 65 1 0 0 0 0 25 66 1 1 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 34 79 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 43 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 1 0 0 0 49 87 1 0 0 0 0 M END 3D MOL for NP0003248 (TMC-95 D)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -8.1505 2.7999 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 4.0738 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 4.0091 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 2.7698 -0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 2.2659 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 2.9322 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 0.9804 -0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8265 0.6760 0.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.4306 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -0.2454 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 0.7826 -0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5107 2.2724 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 3.1332 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 4.5444 0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.7308 1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.5663 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.4031 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -1.3576 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.4153 -1.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8803 0.3937 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 1.2068 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 2.2586 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 0.9205 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -0.0768 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 1.7962 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9567 1.9402 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 1.2565 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -0.1228 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -1.9054 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -2.8443 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -3.8781 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -4.7939 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -4.6289 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -5.5500 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -3.6333 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -2.7065 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -3.4149 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -3.3841 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.8232 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.2290 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.2994 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -2.8705 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -2.9286 -1.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -2.3307 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.6598 -2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.3442 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8747 -0.7840 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -0.2109 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9160 0.1399 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0768 2.4468 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1586 2.8747 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6215 2.0217 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 5.0214 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 4.8891 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 2.2697 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 1.0225 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 0.6481 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.2752 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.4998 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 2.4816 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 5.1891 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 4.9465 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.2625 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.1731 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.2242 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 2.7917 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 1.0119 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 2.2919 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 2.7924 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 1.2705 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 1.9217 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 -0.8321 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -0.4195 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -0.1406 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.0349 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -2.0234 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -3.9783 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -5.5798 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -6.2769 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -1.9693 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.7910 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -2.8073 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -1.7604 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -3.3338 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -0.7267 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.2426 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.1027 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 19 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 6 46 48 1 0 48 49 1 0 48 7 1 0 36 30 2 0 42 37 2 0 46 41 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 7 56 1 6 8 57 1 0 11 58 1 6 12 59 1 0 12 60 1 0 14 61 1 0 14 62 1 0 16 63 1 0 19 64 1 6 20 65 1 0 25 66 1 1 26 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 31 77 1 0 32 78 1 0 34 79 1 0 36 80 1 0 38 81 1 0 39 82 1 0 40 83 1 0 43 84 1 0 47 85 1 0 48 86 1 1 49 87 1 0 M END 3D SDF for NP0003248 (TMC-95 D)Mrv1652307012117073D 87 90 0 0 0 0 999 V2000 -8.1505 2.7999 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 4.0738 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 4.0091 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 2.7698 -0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 2.2659 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 2.9322 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 0.9804 -0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8265 0.6760 0.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.4306 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -0.2454 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 0.7826 -0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5107 2.2724 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4303 3.1332 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 4.5444 0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.7308 1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.5663 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.4031 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -1.3576 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.4153 -1.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8803 0.3937 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 1.2068 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 2.2586 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 0.9205 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -0.0768 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 1.7962 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9567 1.9402 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 1.2565 1.4392 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6122 -0.1228 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -1.9054 -1.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0480 -2.8443 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -3.8781 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -4.7939 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -4.6289 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -5.5500 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -3.6333 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -2.7065 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -3.4149 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -3.3841 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.8232 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.2290 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.2994 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -2.8705 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -2.9286 -1.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -2.3307 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.6598 -2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.3442 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8747 -0.7840 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -0.2109 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9160 0.1399 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0768 2.4468 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1586 2.8747 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6215 2.0217 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 5.0214 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 4.8891 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 2.2697 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 1.0225 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 0.6481 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.2752 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.4998 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 2.4816 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 5.1891 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 4.9465 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.2625 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.1731 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.2242 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 2.7917 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 1.0119 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 2.2919 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 2.7924 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 1.2705 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 1.9217 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 -0.8321 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -0.4195 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -0.1406 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.0349 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -2.0234 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -3.9783 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -5.5798 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -6.2769 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -1.9693 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.7910 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -2.8073 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -1.7604 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -3.3338 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -0.7267 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.2426 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.1027 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 7 1 0 0 0 0 36 30 2 0 0 0 0 42 37 2 0 0 0 0 46 41 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 4 55 1 0 0 0 0 7 56 1 6 0 0 0 8 57 1 0 0 0 0 11 58 1 6 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 16 63 1 0 0 0 0 19 64 1 6 0 0 0 20 65 1 0 0 0 0 25 66 1 1 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 34 79 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 43 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 1 0 0 0 49 87 1 0 0 0 0 M END > <DATABASE_ID> NP0003248 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1(O[H])C(=O)N([H])C3=C2C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21-,25+,27-,33+/m1/s1 > <INCHI_KEY> ZIAXNZCTODBCKW-PVSUHSPGSA-N > <FORMULA> C33H38N6O10 > <MOLECULAR_WEIGHT> 678.699 > <EXACT_MASS> 678.264941448 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 68.61805047477853 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3R)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide > <ALOGPS_LOGP> 0.61 > <JCHEM_LOGP> -0.6953815156666668 > <ALOGPS_LOGS> -3.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.282771726930081 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.00912509258726 > <JCHEM_PKA_STRONGEST_BASIC> -3.747165685423238 > <JCHEM_POLAR_SURFACE_AREA> 266.34999999999997 > <JCHEM_REFRACTIVITY> 173.4373 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.45e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3R)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003248 (TMC-95 D)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -8.1505 2.7999 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 4.0738 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 4.0091 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 2.7698 -0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 2.2659 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 2.9322 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 0.9804 -0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8265 0.6760 0.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.4306 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -0.2454 1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 0.7826 -0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5107 2.2724 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 3.1332 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 4.5444 0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 2.7308 1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.5663 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.4031 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -1.3576 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.4153 -1.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8803 0.3937 -0.9399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9569 1.2068 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 2.2586 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 0.9205 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -0.0768 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 1.7962 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9567 1.9402 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 1.2565 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -0.1228 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -1.9054 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -2.8443 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -3.8781 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -4.7939 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -4.6289 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -5.5500 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -3.6333 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -2.7065 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -3.4149 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -3.3841 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.8232 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.2290 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.2994 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -2.8705 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -2.9286 -1.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -2.3307 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.6598 -2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.3442 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8747 -0.7840 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -0.2109 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9160 0.1399 -0.9575 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0768 2.4468 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1586 2.8747 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6215 2.0217 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 5.0214 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 4.8891 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 2.2697 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 1.0225 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 0.6481 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.2752 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.4998 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 2.4816 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 5.1891 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 4.9465 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.2625 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.1731 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.2242 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 2.7917 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 1.0119 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 2.2919 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 2.7924 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 1.2705 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0224 1.9217 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3373 -0.8321 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -0.4195 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -0.1406 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.0349 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -2.0234 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -3.9783 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 -5.5798 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -6.2769 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -1.9693 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.7910 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -2.8073 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -1.7604 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -3.3338 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -0.7267 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.2426 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.1027 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 19 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 6 46 48 1 0 48 49 1 0 48 7 1 0 36 30 2 0 42 37 2 0 46 41 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 7 56 1 6 8 57 1 0 11 58 1 6 12 59 1 0 12 60 1 0 14 61 1 0 14 62 1 0 16 63 1 0 19 64 1 6 20 65 1 0 25 66 1 1 26 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 31 77 1 0 32 78 1 0 34 79 1 0 36 80 1 0 38 81 1 0 39 82 1 0 40 83 1 0 43 84 1 0 47 85 1 0 48 86 1 1 49 87 1 0 M END PDB for NP0003248 (TMC-95 D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.150 2.800 -0.445 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.371 4.074 -0.331 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.077 4.009 -0.510 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.465 2.770 -0.799 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.494 2.266 0.088 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.197 2.932 1.109 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.831 0.980 -0.172 0.00 0.00 C+0 HETATM 8 N UNK 0 -2.826 0.676 0.806 0.00 0.00 N+0 HETATM 9 C UNK 0 -1.475 0.431 0.807 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.989 -0.245 1.835 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.383 0.783 -0.147 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.511 2.272 -0.477 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.430 3.133 0.704 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.435 4.544 0.526 0.00 0.00 N+0 HETATM 15 O UNK 0 -0.352 2.731 1.907 0.00 0.00 O+0 HETATM 16 N UNK 0 0.941 0.566 0.418 0.00 0.00 N+0 HETATM 17 C UNK 0 1.912 -0.403 0.148 0.00 0.00 C+0 HETATM 18 O UNK 0 2.150 -1.358 0.969 0.00 0.00 O+0 HETATM 19 C UNK 0 2.778 -0.415 -1.119 0.00 0.00 C+0 HETATM 20 N UNK 0 3.880 0.394 -0.940 0.00 0.00 N+0 HETATM 21 C UNK 0 4.957 1.207 -0.784 0.00 0.00 C+0 HETATM 22 O UNK 0 5.237 2.259 -1.428 0.00 0.00 O+0 HETATM 23 C UNK 0 6.012 0.921 0.244 0.00 0.00 C+0 HETATM 24 O UNK 0 5.854 -0.077 0.943 0.00 0.00 O+0 HETATM 25 C UNK 0 7.173 1.796 0.392 0.00 0.00 C+0 HETATM 26 C UNK 0 7.957 1.940 -0.903 0.00 0.00 C+0 HETATM 27 C UNK 0 8.141 1.256 1.439 0.00 0.00 C+0 HETATM 28 C UNK 0 8.612 -0.123 1.003 0.00 0.00 C+0 HETATM 29 C UNK 0 3.065 -1.905 -1.358 0.00 0.00 C+0 HETATM 30 C UNK 0 2.048 -2.844 -0.794 0.00 0.00 C+0 HETATM 31 C UNK 0 2.656 -3.878 -0.049 0.00 0.00 C+0 HETATM 32 C UNK 0 1.953 -4.794 0.698 0.00 0.00 C+0 HETATM 33 C UNK 0 0.570 -4.629 0.677 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.215 -5.550 1.429 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.041 -3.633 -0.035 0.00 0.00 C+0 HETATM 36 C UNK 0 0.695 -2.707 -0.814 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.517 -3.415 0.366 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.607 -3.384 1.793 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.649 -2.823 2.482 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.700 -2.229 1.786 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.550 -2.299 0.423 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.545 -2.870 -0.331 0.00 0.00 C+0 HETATM 43 N UNK 0 -3.115 -2.929 -1.710 0.00 0.00 N+0 HETATM 44 C UNK 0 -4.471 -2.331 -1.606 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.478 -2.660 -2.229 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.164 -1.344 -0.614 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.875 -0.784 -1.155 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.874 -0.211 -0.114 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.916 0.140 -0.958 0.00 0.00 O+0 HETATM 50 H UNK 0 -8.077 2.447 -1.495 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.159 2.875 -0.040 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.622 2.022 0.179 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.873 5.021 -0.104 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.466 4.889 -0.440 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.740 2.270 -1.663 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.390 1.022 -1.172 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.275 0.648 1.812 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.467 0.275 -1.119 0.00 0.00 H+0 HETATM 59 H UNK 0 0.331 2.500 -1.169 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.447 2.482 -1.038 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.069 5.189 1.259 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.811 4.947 -0.354 0.00 0.00 H+0 HETATM 63 H UNK 0 1.213 1.262 1.207 0.00 0.00 H+0 HETATM 64 H UNK 0 2.049 -0.173 -1.902 0.00 0.00 H+0 HETATM 65 H UNK 0 3.434 1.224 -1.931 0.00 0.00 H+0 HETATM 66 H UNK 0 6.871 2.792 0.756 0.00 0.00 H+0 HETATM 67 H UNK 0 8.057 1.012 -1.468 0.00 0.00 H+0 HETATM 68 H UNK 0 8.999 2.292 -0.649 0.00 0.00 H+0 HETATM 69 H UNK 0 7.511 2.792 -1.484 0.00 0.00 H+0 HETATM 70 H UNK 0 7.723 1.270 2.446 0.00 0.00 H+0 HETATM 71 H UNK 0 9.022 1.922 1.395 0.00 0.00 H+0 HETATM 72 H UNK 0 8.337 -0.832 1.810 0.00 0.00 H+0 HETATM 73 H UNK 0 8.152 -0.420 0.030 0.00 0.00 H+0 HETATM 74 H UNK 0 9.718 -0.141 0.915 0.00 0.00 H+0 HETATM 75 H UNK 0 3.352 -2.035 -2.384 0.00 0.00 H+0 HETATM 76 H UNK 0 4.059 -2.023 -0.791 0.00 0.00 H+0 HETATM 77 H UNK 0 3.763 -3.978 -0.059 0.00 0.00 H+0 HETATM 78 H UNK 0 2.390 -5.580 1.263 0.00 0.00 H+0 HETATM 79 H UNK 0 0.234 -6.277 1.950 0.00 0.00 H+0 HETATM 80 H UNK 0 0.185 -1.969 -1.519 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.866 -3.791 2.455 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.720 -2.807 3.562 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.542 -1.760 2.228 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.729 -3.334 -2.559 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.013 -0.727 -2.128 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.261 -0.243 0.921 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.761 -0.103 -1.887 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 CONECT 3 2 4 54 CONECT 4 3 5 55 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 48 56 CONECT 8 7 9 57 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 58 CONECT 12 11 13 59 60 CONECT 13 12 14 15 CONECT 14 13 61 62 CONECT 15 13 CONECT 16 11 17 63 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 29 64 CONECT 20 19 21 65 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 66 CONECT 26 25 67 68 69 CONECT 27 25 28 70 71 CONECT 28 27 72 73 74 CONECT 29 19 30 75 76 CONECT 30 29 31 36 CONECT 31 30 32 77 CONECT 32 31 33 78 CONECT 33 32 34 35 CONECT 34 33 79 CONECT 35 33 36 37 CONECT 36 35 30 80 CONECT 37 35 38 42 CONECT 38 37 39 81 CONECT 39 38 40 82 CONECT 40 39 41 83 CONECT 41 40 42 46 CONECT 42 41 43 37 CONECT 43 42 44 84 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 41 CONECT 47 46 85 CONECT 48 46 49 7 86 CONECT 49 48 87 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 3 CONECT 55 4 CONECT 56 7 CONECT 57 8 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 14 CONECT 62 14 CONECT 63 16 CONECT 64 19 CONECT 65 20 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 32 CONECT 79 34 CONECT 80 36 CONECT 81 38 CONECT 82 39 CONECT 83 40 CONECT 84 43 CONECT 85 47 CONECT 86 48 CONECT 87 49 MASTER 0 0 0 0 0 0 0 0 87 0 180 0 END SMILES for NP0003248 (TMC-95 D)[H]OC1=C2C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1(O[H])C(=O)N([H])C3=C2C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H] INCHI for NP0003248 (TMC-95 D)InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21-,25+,27-,33+/m1/s1 3D Structure for NP0003248 (TMC-95 D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3R)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10S,11R,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3R)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC=C(O)C(=C2)C2=CC=CC3=C2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N\C=C/C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21-,25+,27-,33+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZIAXNZCTODBCKW-PVSUHSPGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002082 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10101046 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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