Showing NP-Card for TMC-95 A (NP0003245)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:32:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003245 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | TMC-95 A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | TMC-95 A is found in Apiospora, Apiospora montagnei Sacc. TC 1093 and Arthrinium arundinis. It was first documented in 2000 (PMID: 10805568). Based on a literature review very few articles have been published on (10S,11S,12S,15R,18S)-10,11,14,17,23-pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3S)-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 NP0003245 (TMC-95 A)Mrv1652307012117073D 87 90 0 0 0 0 999 V2000 -8.2323 4.0932 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 4.5182 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 3.4902 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 2.4656 -0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 2.2477 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 3.2330 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 0.9607 -0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5027 0.5355 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.4195 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -0.8211 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.3266 0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0310 2.0950 2.0459 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1405 2.9086 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 4.2933 1.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 2.4979 2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.8523 0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -0.2376 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.8377 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -0.9151 -0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9394 -0.3367 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.4128 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.5917 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.9652 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.8391 -2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 1.6147 -0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8588 2.7124 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 0.5954 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2944 1.3116 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -2.3687 -0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9268 -3.2898 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.3115 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -5.2195 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -5.0797 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -6.0006 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -4.0957 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -3.1732 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -3.7401 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -3.7111 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -3.0050 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -2.2835 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.3407 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -3.0576 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -3.0244 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -2.2353 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -2.4203 -3.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.3523 -1.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.9775 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -0.0047 -1.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5776 -0.0325 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 4.4213 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9066 4.6548 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3707 3.0109 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 5.4235 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 4.1271 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.5425 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 1.3474 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 0.2116 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 2.1876 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 1.3184 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 2.6428 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 4.5680 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 5.0111 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 1.8093 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.8274 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -0.4783 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 2.0978 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 2.8957 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 2.4267 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 3.6384 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -0.0949 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -0.0504 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 2.3542 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 0.8357 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1752 1.2451 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.7846 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -2.3062 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -4.4071 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -5.9853 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -6.0311 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.4818 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -4.1902 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.9570 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 -1.7045 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -3.4990 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.4694 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 0.4563 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -0.0669 -2.0428 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 6 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 6 0 0 0 49 87 1 0 0 0 0 M END 3D MOL for NP0003245 (TMC-95 A)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -8.2323 4.0932 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 4.5182 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 3.4902 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 2.4656 -0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 2.2477 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 3.2330 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 0.9607 -0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5027 0.5355 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.4195 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -0.8211 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.3266 0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0310 2.0950 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 2.9086 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 4.2933 1.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 2.4979 2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.8523 0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -0.2376 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.8377 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -0.9151 -0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9394 -0.3367 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.4128 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.5917 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.9652 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.8391 -2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 1.6147 -0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8588 2.7124 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 0.5954 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 1.3116 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -2.3687 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -3.2898 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.3115 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -5.2195 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -5.0797 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -6.0006 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -4.0957 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -3.1732 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -3.7401 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -3.7111 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -3.0050 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -2.2835 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.3407 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -3.0576 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -3.0244 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -2.2353 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -2.4203 -3.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.3523 -1.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.9775 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -0.0047 -1.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5776 -0.0325 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 4.4213 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9066 4.6548 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3707 3.0109 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 5.4235 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 4.1271 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.5425 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 1.3474 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 0.2116 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 2.1876 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 1.3184 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 2.6428 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 4.5680 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 5.0111 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 1.8093 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.8274 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -0.4783 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 2.0978 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 2.8957 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 2.4267 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 3.6384 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -0.0949 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -0.0504 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 2.3542 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 0.8357 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1752 1.2451 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.7846 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -2.3062 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -4.4071 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -5.9853 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -6.0311 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.4818 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -4.1902 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.9570 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 -1.7045 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -3.4990 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.4694 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 0.4563 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -0.0669 -2.0428 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 6 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 6 49 87 1 0 M END 3D SDF for NP0003245 (TMC-95 A)Mrv1652307012117073D 87 90 0 0 0 0 999 V2000 -8.2323 4.0932 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 4.5182 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 3.4902 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 2.4656 -0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 2.2477 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 3.2330 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 0.9607 -0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5027 0.5355 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.4195 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -0.8211 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.3266 0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0310 2.0950 2.0459 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1405 2.9086 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 4.2933 1.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 2.4979 2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.8523 0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -0.2376 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.8377 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -0.9151 -0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9394 -0.3367 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.4128 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.5917 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.9652 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.8391 -2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 1.6147 -0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8588 2.7124 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 0.5954 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2944 1.3116 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -2.3687 -0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9268 -3.2898 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.3115 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -5.2195 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -5.0797 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -6.0006 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -4.0957 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -3.1732 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -3.7401 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -3.7111 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -3.0050 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -2.2835 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.3407 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -3.0576 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -3.0244 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -2.2353 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -2.4203 -3.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.3523 -1.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.9775 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -0.0047 -1.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5776 -0.0325 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 4.4213 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9066 4.6548 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3707 3.0109 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 5.4235 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 4.1271 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.5425 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 1.3474 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 0.2116 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 2.1876 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 1.3184 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 2.6428 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 4.5680 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 5.0111 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 1.8093 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.8274 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -0.4783 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 2.0978 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 2.8957 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 2.4267 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 3.6384 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -0.0949 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -0.0504 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 2.3542 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 0.8357 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1752 1.2451 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.7846 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -2.3062 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -4.4071 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -5.9853 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -6.0311 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.4818 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -4.1902 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.9570 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 -1.7045 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -3.4990 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.4694 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 0.4563 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -0.0669 -2.0428 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 6 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 6 0 0 0 49 87 1 0 0 0 0 M END > <DATABASE_ID> NP0003245 > <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-/m0/s1 > <INCHI_KEY> ZIAXNZCTODBCKW-ACCRYQALSA-N > <FORMULA> C33H38N6O10 > <MOLECULAR_WEIGHT> 678.699 > <EXACT_MASS> 678.264941448 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 69.64845742706181 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10S,11S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-(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,11S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-(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 NP0003245 (TMC-95 A)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 -8.2323 4.0932 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 4.5182 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 3.4902 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 2.4656 -0.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 2.2477 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 3.2330 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 0.9607 -0.5631 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5027 0.5355 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.4195 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -0.8211 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.3266 0.6639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0310 2.0950 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 2.9086 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 4.2933 1.8222 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 2.4979 2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.8523 0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -0.2376 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.8377 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -0.9151 -0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9394 -0.3367 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.4128 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.5917 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 0.9652 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 0.8391 -2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 1.6147 -0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8588 2.7124 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 0.5954 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 1.3116 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -2.3687 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -3.2898 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.3115 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -5.2195 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -5.0797 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -6.0006 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -4.0957 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -3.1732 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 -3.7401 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -3.7111 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -3.0050 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -2.2835 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.3407 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -3.0576 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6858 -3.0244 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -2.2353 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -2.4203 -3.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.3523 -1.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.9775 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -0.0047 -1.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5776 -0.0325 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 4.4213 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9066 4.6548 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3707 3.0109 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 5.4235 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 4.1271 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.5425 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 1.3474 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 0.2116 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 2.1876 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 1.3184 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 2.6428 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 4.5680 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 5.0111 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 1.8093 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.8274 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -0.4783 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 2.0978 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 2.8957 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 2.4267 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 3.6384 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -0.0949 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -0.0504 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 2.3542 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 0.8357 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1752 1.2451 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.7846 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -2.3062 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -4.4071 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -5.9853 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -6.0311 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.4818 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -4.1902 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -2.9570 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 -1.7045 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -3.4990 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.4694 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 0.4563 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -0.0669 -2.0428 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 6 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 6 49 87 1 0 M END PDB for NP0003245 (TMC-95 A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.232 4.093 -0.097 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.828 4.518 0.488 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.141 3.490 0.169 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.454 2.466 -0.149 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.068 2.248 -0.216 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.341 3.233 0.061 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.483 0.961 -0.563 0.00 0.00 C+0 HETATM 8 N UNK 0 -2.503 0.536 0.407 0.00 0.00 N+0 HETATM 9 C UNK 0 -1.148 0.420 0.614 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.763 -0.821 0.830 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.005 1.327 0.664 0.00 0.00 C+0 HETATM 12 C UNK 0 0.031 2.095 2.046 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.141 2.909 2.237 0.00 0.00 C+0 HETATM 14 N UNK 0 -1.082 4.293 1.822 0.00 0.00 N+0 HETATM 15 O UNK 0 -2.235 2.498 2.750 0.00 0.00 O+0 HETATM 16 N UNK 0 1.339 0.852 0.517 0.00 0.00 N+0 HETATM 17 C UNK 0 2.155 -0.238 0.363 0.00 0.00 C+0 HETATM 18 O UNK 0 2.455 -0.838 1.495 0.00 0.00 O+0 HETATM 19 C UNK 0 2.794 -0.915 -0.798 0.00 0.00 C+0 HETATM 20 N UNK 0 3.939 -0.337 -1.379 0.00 0.00 N+0 HETATM 21 C UNK 0 4.940 0.413 -0.736 0.00 0.00 C+0 HETATM 22 O UNK 0 4.850 0.592 0.509 0.00 0.00 O+0 HETATM 23 C UNK 0 6.060 0.965 -1.517 0.00 0.00 C+0 HETATM 24 O UNK 0 5.973 0.839 -2.775 0.00 0.00 O+0 HETATM 25 C UNK 0 7.196 1.615 -0.868 0.00 0.00 C+0 HETATM 26 C UNK 0 6.859 2.712 0.085 0.00 0.00 C+0 HETATM 27 C UNK 0 8.139 0.595 -0.210 0.00 0.00 C+0 HETATM 28 C UNK 0 9.294 1.312 0.425 0.00 0.00 C+0 HETATM 29 C UNK 0 3.078 -2.369 -0.533 0.00 0.00 C+0 HETATM 30 C UNK 0 1.927 -3.290 -0.287 0.00 0.00 C+0 HETATM 31 C UNK 0 2.304 -4.311 0.624 0.00 0.00 C+0 HETATM 32 C UNK 0 1.440 -5.220 1.172 0.00 0.00 C+0 HETATM 33 C UNK 0 0.091 -5.080 0.777 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.841 -6.001 1.297 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.271 -4.096 -0.088 0.00 0.00 C+0 HETATM 36 C UNK 0 0.634 -3.173 -0.670 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.805 -3.740 -0.015 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.215 -3.711 1.341 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.318 -3.005 1.780 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.049 -2.284 0.865 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.614 -2.341 -0.443 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.535 -3.058 -0.932 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.686 -3.024 -2.430 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.891 -2.235 -2.633 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.685 -2.420 -3.556 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.779 -1.352 -1.540 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.314 -0.978 -1.678 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.237 -0.005 -1.365 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.578 -0.033 -1.160 0.00 0.00 O+0 HETATM 50 H UNK 0 -8.223 4.421 -1.127 0.00 0.00 H+0 HETATM 51 H UNK 0 -8.907 4.655 0.540 0.00 0.00 H+0 HETATM 52 H UNK 0 -8.371 3.011 0.007 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.777 5.423 0.939 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.042 4.127 0.836 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.067 1.543 -0.372 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.702 1.347 -1.392 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.075 0.212 1.306 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.118 2.188 -0.060 0.00 0.00 H+0 HETATM 59 H UNK 0 0.076 1.318 2.865 0.00 0.00 H+0 HETATM 60 H UNK 0 0.994 2.643 2.086 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.360 4.568 1.111 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.715 5.011 2.197 0.00 0.00 H+0 HETATM 63 H UNK 0 1.998 1.809 0.637 0.00 0.00 H+0 HETATM 64 H UNK 0 1.954 -0.827 -1.607 0.00 0.00 H+0 HETATM 65 H UNK 0 4.072 -0.478 -2.426 0.00 0.00 H+0 HETATM 66 H UNK 0 7.806 2.098 -1.699 0.00 0.00 H+0 HETATM 67 H UNK 0 5.779 2.896 0.053 0.00 0.00 H+0 HETATM 68 H UNK 0 7.077 2.427 1.155 0.00 0.00 H+0 HETATM 69 H UNK 0 7.434 3.638 -0.173 0.00 0.00 H+0 HETATM 70 H UNK 0 8.528 -0.095 -1.012 0.00 0.00 H+0 HETATM 71 H UNK 0 7.575 -0.050 0.491 0.00 0.00 H+0 HETATM 72 H UNK 0 9.014 2.354 0.602 0.00 0.00 H+0 HETATM 73 H UNK 0 9.514 0.836 1.414 0.00 0.00 H+0 HETATM 74 H UNK 0 10.175 1.245 -0.239 0.00 0.00 H+0 HETATM 75 H UNK 0 3.712 -2.785 -1.312 0.00 0.00 H+0 HETATM 76 H UNK 0 3.759 -2.306 0.391 0.00 0.00 H+0 HETATM 77 H UNK 0 3.374 -4.407 0.925 0.00 0.00 H+0 HETATM 78 H UNK 0 1.683 -5.985 1.844 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.771 -6.031 0.970 0.00 0.00 H+0 HETATM 80 H UNK 0 0.331 -2.482 -1.530 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.722 -4.190 2.167 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.665 -2.957 2.801 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.904 -1.704 1.086 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.110 -3.499 -3.124 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.310 -0.469 -2.559 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.186 0.456 -2.448 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.088 -0.067 -2.043 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 NP0003245 (TMC-95 A)[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 NP0003245 (TMC-95 A)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-/m0/s1 3D Structure for NP0003245 (TMC-95 A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10S,11S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-(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,11S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3S)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-(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-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZIAXNZCTODBCKW-ACCRYQALSA-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 | NPA010571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10556464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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