Showing NP-Card for Aeruginosamide C (NP0011983)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:30:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:10:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aeruginosamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aeruginosamide C is found in Microcystis aeruginosa PCC 9432. Based on a literature review very few articles have been published on (2S)-1-[(2S)-2-{[(2S)-1-hydroxy-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropylidene]amino}-3-phenylpropanoyl]-N-[(1R)-1-[5-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropyl]pyrrolidine-2-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011983 (Aeruginosamide C)Mrv1652307012121573D 95 98 0 0 0 0 999 V2000 -6.2194 4.6467 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 4.4595 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 3.2250 -1.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6529 2.9431 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 3.7054 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 2.2905 -1.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 1.6129 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8388 0.7581 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2743 -0.0177 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -1.3812 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -2.1047 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 -1.5468 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 -0.1687 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.5672 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.1921 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.1620 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.0459 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -0.2261 1.4849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 -1.5075 2.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7057 -2.6908 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -3.2539 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -4.3514 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -4.9460 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -4.3713 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -3.2731 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.0741 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.0905 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 0.1039 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 0.1089 2.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4451 1.1805 2.2025 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5559 1.6204 0.7507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0100 0.3835 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9873 -0.6712 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.8834 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.4855 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -1.5518 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4638 -1.0061 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 -1.1493 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -0.5996 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 0.1840 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 0.9435 -3.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 1.6004 -4.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 0.8490 -3.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 1.6015 -4.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0299 -2.6535 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -1.9223 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6876 -0.7514 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -3.0728 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 5.5764 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 3.9082 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 5.2928 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 3.1599 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 3.5672 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7643 1.9088 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 3.0711 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 4.7431 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 3.6109 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 1.8275 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 2.5241 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 1.3577 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 0.0288 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -1.9195 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -3.1831 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4087 -2.1382 4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 0.3208 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 1.6440 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.8813 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 0.6948 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.5001 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -1.7058 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -2.8494 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.8287 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -5.8305 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -4.8283 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -2.8635 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.3749 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.8644 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 0.7772 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 2.0576 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 2.4311 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 1.9289 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.7565 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.4740 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -2.4656 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -0.7069 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 0.8140 -5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2631 2.3127 -5.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7663 2.1660 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -2.1821 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 0.1140 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -1.0490 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -0.3785 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -2.9813 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -4.0078 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -3.3036 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 36 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 14 9 1 0 0 0 0 25 20 1 0 0 0 0 32 28 1 0 0 0 0 45 37 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 1 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 1 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 6 0 0 0 35 83 1 0 0 0 0 36 84 1 6 0 0 0 39 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 46 89 1 1 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 M END 3D MOL for NP0011983 (Aeruginosamide C)RDKit 3D 95 98 0 0 0 0 0 0 0 0999 V2000 -6.2194 4.6467 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 4.4595 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 3.2250 -1.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6529 2.9431 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 3.7054 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 2.2905 -1.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 1.6129 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8388 0.7581 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 -0.0177 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -1.3812 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -2.1047 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 -1.5468 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 -0.1687 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.5672 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.1921 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.1620 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.0459 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -0.2261 1.4849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 -1.5075 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -2.6908 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -3.2539 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -4.3514 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -4.9460 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -4.3713 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -3.2731 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.0741 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.0905 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 0.1039 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 0.1089 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 1.1805 2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.6204 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 0.3835 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9873 -0.6712 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.8834 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.4855 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -1.5518 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4638 -1.0061 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 -1.1493 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -0.5996 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 0.1840 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 0.9435 -3.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 1.6004 -4.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 0.8490 -3.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 1.6015 -4.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0299 -2.6535 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -1.9223 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6876 -0.7514 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -3.0728 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 5.5764 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 3.9082 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 5.2928 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 3.1599 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 3.5672 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7643 1.9088 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 3.0711 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 4.7431 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 3.6109 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 1.8275 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 2.5241 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 1.3577 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 0.0288 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -1.9195 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -3.1831 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4087 -2.1382 4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 0.3208 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 1.6440 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.8813 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 0.6948 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.5001 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -1.7058 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -2.8494 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.8287 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -5.8305 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -4.8283 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -2.8635 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.3749 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.8644 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 0.7772 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 2.0576 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 2.4311 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 1.9289 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.7565 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.4740 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -2.4656 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -0.7069 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 0.8140 -5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2631 2.3127 -5.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7663 2.1660 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -2.1821 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 0.1140 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -1.0490 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -0.3785 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -2.9813 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -4.0078 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -3.3036 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 2 1 1 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 7 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 18 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 40 45 1 0 36 46 1 0 46 47 1 0 46 48 1 0 14 9 1 0 25 20 1 0 32 28 1 0 45 37 1 0 1 49 1 0 1 50 1 0 2 51 1 0 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 1 8 60 1 0 8 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 13 65 1 0 14 66 1 0 17 67 1 0 18 68 1 1 19 69 1 0 19 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 25 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 32 82 1 6 35 83 1 0 36 84 1 6 39 85 1 0 44 86 1 0 44 87 1 0 44 88 1 0 46 89 1 1 47 90 1 0 47 91 1 0 47 92 1 0 48 93 1 0 48 94 1 0 48 95 1 0 M END 3D SDF for NP0011983 (Aeruginosamide C)Mrv1652307012121573D 95 98 0 0 0 0 999 V2000 -6.2194 4.6467 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 4.4595 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 3.2250 -1.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6529 2.9431 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 3.7054 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 2.2905 -1.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 1.6129 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8388 0.7581 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2743 -0.0177 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -1.3812 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -2.1047 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 -1.5468 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 -0.1687 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.5672 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.1921 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.1620 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.0459 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -0.2261 1.4849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 -1.5075 2.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7057 -2.6908 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -3.2539 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -4.3514 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -4.9460 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -4.3713 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -3.2731 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.0741 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.0905 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 0.1039 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 0.1089 2.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4451 1.1805 2.2025 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5559 1.6204 0.7507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0100 0.3835 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9873 -0.6712 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.8834 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.4855 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -1.5518 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4638 -1.0061 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 -1.1493 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -0.5996 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 0.1840 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 0.9435 -3.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 1.6004 -4.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 0.8490 -3.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 1.6015 -4.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0299 -2.6535 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -1.9223 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6876 -0.7514 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -3.0728 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 5.5764 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 3.9082 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 5.2928 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 3.1599 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 3.5672 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7643 1.9088 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 3.0711 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 4.7431 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 3.6109 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 1.8275 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 2.5241 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 1.3577 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 0.0288 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -1.9195 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -3.1831 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4087 -2.1382 4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 0.3208 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 1.6440 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.8813 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 0.6948 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.5001 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -1.7058 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -2.8494 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.8287 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -5.8305 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -4.8283 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -2.8635 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.3749 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.8644 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 0.7772 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 2.0576 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 2.4311 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 1.9289 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.7565 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.4740 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -2.4656 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -0.7069 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 0.8140 -5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2631 2.3127 -5.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7663 2.1660 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -2.1821 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 0.1140 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -1.0490 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -0.3785 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -2.9813 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -4.0078 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -3.3036 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 36 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 14 9 1 0 0 0 0 25 20 1 0 0 0 0 32 28 1 0 0 0 0 45 37 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 1 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 14 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 1 0 0 0 19 69 1 0 0 0 0 19 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 6 0 0 0 35 83 1 0 0 0 0 36 84 1 6 0 0 0 39 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 46 89 1 1 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 M END > <DATABASE_ID> NP0011983 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C([H])C(N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C1=NC([H])=C(S1)C(=O)OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H47N5O5S/c1-7-37(4,5)41-27(21-25-15-10-8-11-16-25)32(43)39-28(22-26-17-12-9-13-18-26)35(45)42-20-14-19-29(42)33(44)40-31(24(2)3)34-38-23-30(48-34)36(46)47-6/h7-13,15-18,23-24,27-29,31,41H,1,14,19-22H2,2-6H3,(H,39,43)(H,40,44)/t27-,28-,29-,31+/m0/s1 > <INCHI_KEY> JOGGBCLHHSIJBJ-MGUFQOSJSA-N > <FORMULA> C37H47N5O5S > <MOLECULAR_WEIGHT> 673.87 > <EXACT_MASS> 673.329790807 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 74.8443952312535 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl 2-[(1R)-2-methyl-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propyl]-1,3-thiazole-5-carboxylate > <ALOGPS_LOGP> 3.76 > <JCHEM_LOGP> 5.259892562999998 > <ALOGPS_LOGS> -5.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.436266578017545 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.874722425634848 > <JCHEM_PKA_STRONGEST_BASIC> 7.9368608884500915 > <JCHEM_POLAR_SURFACE_AREA> 129.73 > <JCHEM_REFRACTIVITY> 186.17930000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.84e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl 2-[(1R)-2-methyl-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propyl]-1,3-thiazole-5-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011983 (Aeruginosamide C)RDKit 3D 95 98 0 0 0 0 0 0 0 0999 V2000 -6.2194 4.6467 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 4.4595 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 3.2250 -1.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6529 2.9431 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 3.7054 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 2.2905 -1.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 1.6129 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8388 0.7581 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 -0.0177 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -1.3812 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -2.1047 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 -1.5468 3.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 -0.1687 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.5672 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.1921 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.1620 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.0459 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 -0.2261 1.4849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 -1.5075 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -2.6908 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -3.2539 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -4.3514 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -4.9460 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -4.3713 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 -3.2731 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.0741 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -0.0905 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 0.1039 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 0.1089 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 1.1805 2.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.6204 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 0.3835 0.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9873 -0.6712 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.8834 -0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.4855 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -1.5518 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4638 -1.0061 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 -1.1493 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -0.5996 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 0.1840 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 0.9435 -3.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 1.6004 -4.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 0.8490 -3.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9099 1.6015 -4.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 0.0299 -2.6535 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -1.9223 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6876 -0.7514 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -3.0728 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 5.5764 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 3.9082 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 5.2928 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 3.1599 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 3.5672 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7643 1.9088 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 3.0711 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 4.7431 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 3.6109 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 1.8275 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 2.5241 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 1.3577 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 0.0288 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -1.9195 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 -3.1831 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4087 -2.1382 4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 0.3208 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 1.6440 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.8813 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 0.6948 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.5001 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -1.7058 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -2.8494 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -4.8287 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -5.8305 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -4.8283 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -2.8635 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.3749 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -0.8644 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 0.7772 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 2.0576 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 2.4311 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 1.9289 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.7565 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.4740 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -2.4656 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -0.7069 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3382 0.8140 -5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2631 2.3127 -5.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7663 2.1660 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -2.1821 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 0.1140 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 -1.0490 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -0.3785 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -2.9813 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -4.0078 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -3.3036 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 2 1 1 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 7 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 18 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 40 45 1 0 36 46 1 0 46 47 1 0 46 48 1 0 14 9 1 0 25 20 1 0 32 28 1 0 45 37 1 0 1 49 1 0 1 50 1 0 2 51 1 0 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 1 8 60 1 0 8 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 13 65 1 0 14 66 1 0 17 67 1 0 18 68 1 1 19 69 1 0 19 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 25 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 32 82 1 6 35 83 1 0 36 84 1 6 39 85 1 0 44 86 1 0 44 87 1 0 44 88 1 0 46 89 1 1 47 90 1 0 47 91 1 0 47 92 1 0 48 93 1 0 48 94 1 0 48 95 1 0 M END PDB for NP0011983 (Aeruginosamide C)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 -6.219 4.647 0.042 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.342 4.460 -0.925 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.270 3.225 -1.769 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.653 2.943 -2.238 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.519 3.705 -3.054 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.467 2.291 -1.189 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.670 1.613 0.033 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.839 0.758 0.008 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.274 -0.018 1.137 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.055 -1.381 1.220 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.456 -2.105 2.298 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.106 -1.547 3.387 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.325 -0.169 3.298 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.931 0.567 2.226 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.356 1.192 0.528 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.458 2.162 0.535 0.00 0.00 O+0 HETATM 17 N UNK 0 -2.898 -0.046 0.985 0.00 0.00 N+0 HETATM 18 C UNK 0 -1.558 -0.226 1.485 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.378 -1.508 2.207 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.706 -2.691 1.372 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.853 -3.254 0.468 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.257 -4.351 -0.233 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.481 -4.946 -0.096 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.342 -4.371 0.823 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.963 -3.273 1.536 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.475 -0.074 0.462 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.734 -0.091 -0.767 0.00 0.00 O+0 HETATM 28 N UNK 0 0.868 0.104 0.859 0.00 0.00 N+0 HETATM 29 C UNK 0 1.355 0.109 2.226 0.00 0.00 C+0 HETATM 30 C UNK 0 2.445 1.181 2.203 0.00 0.00 C+0 HETATM 31 C UNK 0 2.556 1.620 0.751 0.00 0.00 C+0 HETATM 32 C UNK 0 2.010 0.384 0.055 0.00 0.00 C+0 HETATM 33 C UNK 0 2.987 -0.671 -0.156 0.00 0.00 C+0 HETATM 34 O UNK 0 2.585 -1.883 -0.254 0.00 0.00 O+0 HETATM 35 N UNK 0 4.382 -0.486 -0.260 0.00 0.00 N+0 HETATM 36 C UNK 0 5.320 -1.552 -0.470 0.00 0.00 C+0 HETATM 37 C UNK 0 6.464 -1.006 -1.264 0.00 0.00 C+0 HETATM 38 N UNK 0 7.749 -1.149 -1.119 0.00 0.00 N+0 HETATM 39 C UNK 0 8.617 -0.600 -1.888 0.00 0.00 C+0 HETATM 40 C UNK 0 8.089 0.184 -2.920 0.00 0.00 C+0 HETATM 41 C UNK 0 8.824 0.944 -3.955 0.00 0.00 C+0 HETATM 42 O UNK 0 8.284 1.600 -4.815 0.00 0.00 O+0 HETATM 43 O UNK 0 10.224 0.849 -3.869 0.00 0.00 O+0 HETATM 44 C UNK 0 10.910 1.601 -4.887 0.00 0.00 C+0 HETATM 45 S UNK 0 6.417 0.030 -2.654 0.00 0.00 S+0 HETATM 46 C UNK 0 5.973 -1.922 0.890 0.00 0.00 C+0 HETATM 47 C UNK 0 6.688 -0.751 1.489 0.00 0.00 C+0 HETATM 48 C UNK 0 6.909 -3.073 0.751 0.00 0.00 C+0 HETATM 49 H UNK 0 -6.223 5.576 0.632 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.981 3.908 0.293 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.638 5.293 -1.088 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.482 3.160 -1.581 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.888 3.567 -3.167 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.764 1.909 -2.620 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.888 3.071 -3.886 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.832 4.743 -3.274 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.447 3.611 -2.893 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.715 1.827 -1.747 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.888 2.524 0.765 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.760 1.358 -0.335 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.773 0.029 -0.872 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.548 -1.920 0.402 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.296 -3.183 2.382 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.409 -2.138 4.230 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.830 0.321 4.128 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.086 1.644 2.112 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.473 -0.881 0.964 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.409 0.695 2.144 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.083 -1.500 3.075 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.392 -1.706 2.636 0.00 0.00 H+0 HETATM 71 H UNK 0 0.121 -2.849 0.299 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.588 -4.829 -0.972 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.749 -5.830 -0.689 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.326 -4.828 0.950 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.688 -2.864 2.259 0.00 0.00 H+0 HETATM 76 H UNK 0 0.585 0.375 2.978 0.00 0.00 H+0 HETATM 77 H UNK 0 1.778 -0.864 2.553 0.00 0.00 H+0 HETATM 78 H UNK 0 3.427 0.777 2.493 0.00 0.00 H+0 HETATM 79 H UNK 0 2.165 2.058 2.820 0.00 0.00 H+0 HETATM 80 H UNK 0 1.791 2.431 0.569 0.00 0.00 H+0 HETATM 81 H UNK 0 3.544 1.929 0.440 0.00 0.00 H+0 HETATM 82 H UNK 0 1.718 0.757 -0.978 0.00 0.00 H+0 HETATM 83 H UNK 0 4.763 0.474 -0.177 0.00 0.00 H+0 HETATM 84 H UNK 0 4.875 -2.466 -0.882 0.00 0.00 H+0 HETATM 85 H UNK 0 9.700 -0.707 -1.780 0.00 0.00 H+0 HETATM 86 H UNK 0 11.338 0.814 -5.556 0.00 0.00 H+0 HETATM 87 H UNK 0 10.263 2.313 -5.403 0.00 0.00 H+0 HETATM 88 H UNK 0 11.766 2.166 -4.468 0.00 0.00 H+0 HETATM 89 H UNK 0 5.105 -2.182 1.528 0.00 0.00 H+0 HETATM 90 H UNK 0 6.811 0.114 0.791 0.00 0.00 H+0 HETATM 91 H UNK 0 7.716 -1.049 1.760 0.00 0.00 H+0 HETATM 92 H UNK 0 6.170 -0.379 2.401 0.00 0.00 H+0 HETATM 93 H UNK 0 7.816 -2.981 1.420 0.00 0.00 H+0 HETATM 94 H UNK 0 6.391 -4.008 1.119 0.00 0.00 H+0 HETATM 95 H UNK 0 7.243 -3.304 -0.266 0.00 0.00 H+0 CONECT 1 2 49 50 CONECT 2 1 3 51 CONECT 3 2 4 5 6 CONECT 4 3 52 53 54 CONECT 5 3 55 56 57 CONECT 6 3 7 58 CONECT 7 6 8 15 59 CONECT 8 7 9 60 61 CONECT 9 8 10 14 CONECT 10 9 11 62 CONECT 11 10 12 63 CONECT 12 11 13 64 CONECT 13 12 14 65 CONECT 14 13 9 66 CONECT 15 7 16 17 CONECT 16 15 CONECT 17 15 18 67 CONECT 18 17 19 26 68 CONECT 19 18 20 69 70 CONECT 20 19 21 25 CONECT 21 20 22 71 CONECT 22 21 23 72 CONECT 23 22 24 73 CONECT 24 23 25 74 CONECT 25 24 20 75 CONECT 26 18 27 28 CONECT 27 26 CONECT 28 26 29 32 CONECT 29 28 30 76 77 CONECT 30 29 31 78 79 CONECT 31 30 32 80 81 CONECT 32 31 33 28 82 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 83 CONECT 36 35 37 46 84 CONECT 37 36 38 45 CONECT 38 37 39 CONECT 39 38 40 85 CONECT 40 39 41 45 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 86 87 88 CONECT 45 40 37 CONECT 46 36 47 48 89 CONECT 47 46 90 91 92 CONECT 48 46 93 94 95 CONECT 49 1 CONECT 50 1 CONECT 51 2 CONECT 52 4 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 5 CONECT 57 5 CONECT 58 6 CONECT 59 7 CONECT 60 8 CONECT 61 8 CONECT 62 10 CONECT 63 11 CONECT 64 12 CONECT 65 13 CONECT 66 14 CONECT 67 17 CONECT 68 18 CONECT 69 19 CONECT 70 19 CONECT 71 21 CONECT 72 22 CONECT 73 23 CONECT 74 24 CONECT 75 25 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 32 CONECT 83 35 CONECT 84 36 CONECT 85 39 CONECT 86 44 CONECT 87 44 CONECT 88 44 CONECT 89 46 CONECT 90 47 CONECT 91 47 CONECT 92 47 CONECT 93 48 CONECT 94 48 CONECT 95 48 MASTER 0 0 0 0 0 0 0 0 95 0 196 0 END SMILES for NP0011983 (Aeruginosamide C)[H]C([H])=C([H])C(N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C1=NC([H])=C(S1)C(=O)OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011983 (Aeruginosamide C)InChI=1S/C37H47N5O5S/c1-7-37(4,5)41-27(21-25-15-10-8-11-16-25)32(43)39-28(22-26-17-12-9-13-18-26)35(45)42-20-14-19-29(42)33(44)40-31(24(2)3)34-38-23-30(48-34)36(46)47-6/h7-13,15-18,23-24,27-29,31,41H,1,14,19-22H2,2-6H3,(H,39,43)(H,40,44)/t27-,28-,29-,31+/m0/s1 3D Structure for NP0011983 (Aeruginosamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H47N5O5S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 673.8700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 673.32979 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl 2-[(1R)-2-methyl-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propyl]-1,3-thiazole-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl 2-[(1R)-2-methyl-1-{[(2S)-1-[(2S)-2-[(2S)-2-[(2-methylbut-3-en-2-yl)amino]-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propyl]-1,3-thiazole-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C1=CN=C(S1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(C)(C)C=C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H47N5O5S/c1-7-37(4,5)41-27(21-25-15-10-8-11-16-25)32(43)39-28(22-26-17-12-9-13-18-26)35(45)42-20-14-19-29(42)33(44)40-31(24(2)3)34-38-23-30(48-34)36(46)47-6/h7-13,15-18,23-24,27-29,31,41H,1,14,19-22H2,2-6H3,(H,39,43)(H,40,44)/t27-,28-,29-,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JOGGBCLHHSIJBJ-MGUFQOSJSA-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 | NPA024637 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145720566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |