Showing NP-Card for Exochelin MS (NP0003500)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:43:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003500 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Exochelin MS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Exochelin MS is found in Mycobacterium. Based on a literature review very few articles have been published on 2-amino-5-(2-{[2-amino-5-(3-{[2-amino-1-hydroxy-5-(N-hydroxyformamido)pentylidene]amino}-N-hydroxypropanamido)-1-hydroxypentylidene]amino}-N,3-dihydroxybutanamido)pentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003500 (Exochelin MS)Mrv1652307012117093D 86 85 0 0 0 0 999 V2000 -2.2132 1.2689 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 1.1930 -1.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0407 1.6954 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -0.1930 -1.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9884 -1.0875 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -2.1763 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -2.2699 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -3.1875 -1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5110 -4.2547 -2.0436 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2090 -2.6768 -0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5836 -3.8862 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0013 -3.7097 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2068 -2.9011 1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -3.5498 2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.5387 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.9277 2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.7269 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1884 -0.6564 -0.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8900 -0.2041 0.6082 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6390 0.2719 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.1681 2.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 1.4885 1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0547 1.9951 2.7115 N 0 0 1 0 0 0 0 0 0 0 0 0 7.6924 0.9812 0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6177 2.1383 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8191 1.8125 -0.3822 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6270 3.0011 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 3.2271 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4149 3.9278 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 4.9682 -1.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -0.2047 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -0.1975 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 -0.2268 -0.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.2963 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 -0.1399 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1173 1.3055 0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3787 1.4828 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3447 1.0608 2.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6952 1.3036 2.7676 N 0 0 2 0 0 0 0 0 0 0 0 0 -8.3617 1.8158 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 2.5570 3.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.7232 2.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 0.2849 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 1.5601 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 2.0547 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.8745 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 1.1461 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.5321 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -0.9099 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -3.6582 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -4.5258 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -4.1390 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -2.2386 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -1.8800 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -4.6623 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -4.3906 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -4.6992 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -3.2204 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -4.2389 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 0.3512 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -1.0257 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.7052 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.0310 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.3028 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 2.2844 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 2.4078 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 1.2743 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.1057 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 0.6111 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0059 2.9476 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 2.4919 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.9746 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 1.4644 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8855 4.1579 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 3.7391 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 -1.1295 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 -0.7939 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 -0.4542 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3009 1.9074 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2653 1.7735 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6525 2.5817 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2064 0.9178 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 -0.0148 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2679 1.8532 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6612 1.8129 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 0.9369 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 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 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 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 4 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 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 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 6 0 0 0 3 47 1 0 0 0 0 4 48 1 6 0 0 0 5 49 1 0 0 0 0 8 50 1 1 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 14 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 22 65 1 6 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 6 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 42 86 1 0 0 0 0 M END 3D MOL for NP0003500 (Exochelin MS)RDKit 3D 86 85 0 0 0 0 0 0 0 0999 V2000 -2.2132 1.2689 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 1.1930 -1.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0407 1.6954 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -0.1930 -1.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9884 -1.0875 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -2.1763 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -2.2699 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -3.1875 -1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5110 -4.2547 -2.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.6768 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -3.8862 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -3.7097 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -2.9011 1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -3.5498 2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.5387 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.9277 2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.7269 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -0.6564 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -0.2041 0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 0.2719 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.1681 2.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 1.4885 1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0547 1.9951 2.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 0.9812 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 2.1383 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8191 1.8125 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6270 3.0011 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 3.2271 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4149 3.9278 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 4.9682 -1.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -0.2047 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -0.1975 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 -0.2268 -0.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.2963 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 -0.1399 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1173 1.3055 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3787 1.4828 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3447 1.0608 2.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6952 1.3036 2.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 1.8158 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 2.5570 3.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.7232 2.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 0.2849 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 1.5601 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 2.0547 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.8745 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 1.1461 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.5321 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -0.9099 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -3.6582 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -4.5258 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -4.1390 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -2.2386 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -1.8800 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -4.6623 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -4.3906 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -4.6992 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -3.2204 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -4.2389 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 0.3512 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -1.0257 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.7052 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.0310 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.3028 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 2.2844 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 2.4078 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 1.2743 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.1057 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 0.6111 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0059 2.9476 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 2.4919 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.9746 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 1.4644 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8855 4.1579 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 3.7391 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 -1.1295 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 -0.7939 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 -0.4542 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3009 1.9074 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2653 1.7735 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6525 2.5817 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2064 0.9178 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 -0.0148 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2679 1.8532 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6612 1.8129 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 0.9369 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 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 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 4 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 6 3 47 1 0 4 48 1 6 5 49 1 0 8 50 1 1 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 12 58 1 0 14 59 1 0 17 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 22 65 1 6 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 28 74 1 0 29 75 1 0 34 76 1 0 35 77 1 0 35 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 37 82 1 0 38 83 1 6 39 84 1 0 39 85 1 0 42 86 1 0 M END 3D SDF for NP0003500 (Exochelin MS)Mrv1652307012117093D 86 85 0 0 0 0 999 V2000 -2.2132 1.2689 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 1.1930 -1.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0407 1.6954 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -0.1930 -1.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9884 -1.0875 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -2.1763 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -2.2699 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -3.1875 -1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5110 -4.2547 -2.0436 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2090 -2.6768 -0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5836 -3.8862 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0013 -3.7097 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2068 -2.9011 1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -3.5498 2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.5387 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.9277 2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.7269 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1884 -0.6564 -0.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8900 -0.2041 0.6082 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6390 0.2719 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.1681 2.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 1.4885 1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0547 1.9951 2.7115 N 0 0 1 0 0 0 0 0 0 0 0 0 7.6924 0.9812 0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6177 2.1383 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8191 1.8125 -0.3822 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6270 3.0011 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 3.2271 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4149 3.9278 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 4.9682 -1.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -0.2047 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -0.1975 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 -0.2268 -0.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.2963 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 -0.1399 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1173 1.3055 0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3787 1.4828 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3447 1.0608 2.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6952 1.3036 2.7676 N 0 0 2 0 0 0 0 0 0 0 0 0 -8.3617 1.8158 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 2.5570 3.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.7232 2.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 0.2849 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 1.5601 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 2.0547 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.8745 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 1.1461 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.5321 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -0.9099 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -3.6582 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -4.5258 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -4.1390 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -2.2386 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -1.8800 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -4.6623 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -4.3906 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -4.6992 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -3.2204 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -4.2389 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 0.3512 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -1.0257 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.7052 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.0310 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.3028 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 2.2844 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 2.4078 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 1.2743 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.1057 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 0.6111 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0059 2.9476 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 2.4919 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.9746 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 1.4644 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8855 4.1579 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 3.7391 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 -1.1295 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 -0.7939 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 -0.4542 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3009 1.9074 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2653 1.7735 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6525 2.5817 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2064 0.9178 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 -0.0148 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2679 1.8532 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6612 1.8129 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 0.9369 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 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 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 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 4 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 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 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 6 0 0 0 3 47 1 0 0 0 0 4 48 1 6 0 0 0 5 49 1 0 0 0 0 8 50 1 1 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 14 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 22 65 1 6 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 6 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 42 86 1 0 0 0 0 M END > <DATABASE_ID> NP0003500 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H44N8O11/c1-14(33)19(22(37)31(42)12-4-7-17(26)23(38)39)28-21(36)16(25)6-3-11-30(41)18(34)8-9-27-20(35)15(24)5-2-10-29(40)13-32/h13-17,19,33,40-42H,2-12,24-26H2,1H3,(H,27,35)(H,28,36)(H,38,39)/t14-,15-,16-,17-,19+/m0/s1 > <INCHI_KEY> AHHBHDOBNNJFAK-UHFFFAOYSA-N > <FORMULA> C23H44N8O11 > <MOLECULAR_WEIGHT> 608.65 > <EXACT_MASS> 608.312954269 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 61.627716574073006 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-5-[(2R,3S)-2-[(2S)-2-amino-5-{3-[(2S)-2-amino-5-(N-hydroxyformamido)pentanamido]-N-hydroxypropanamido}pentanamido]-N,3-dihydroxybutanamido]pentanoic acid > <ALOGPS_LOGP> -2.48 > <JCHEM_LOGP> -8.954044659101305 > <ALOGPS_LOGS> -2.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 8.206407397366918 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8200900719555824 > <JCHEM_PKA_STRONGEST_BASIC> 9.420625834613311 > <JCHEM_POLAR_SURFACE_AREA> 315.40999999999997 > <JCHEM_REFRACTIVITY> 144.2356 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.36e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-amino-5-[(2R,3S)-2-[(2S)-2-amino-5-{3-[(2S)-2-amino-5-(N-hydroxyformamido)pentanamido]-N-hydroxypropanamido}pentanamido]-N,3-dihydroxybutanamido]pentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003500 (Exochelin MS)RDKit 3D 86 85 0 0 0 0 0 0 0 0999 V2000 -2.2132 1.2689 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 1.1930 -1.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0407 1.6954 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -0.1930 -1.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9884 -1.0875 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -2.1763 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -2.2699 -2.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -3.1875 -1.0856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5110 -4.2547 -2.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.6768 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -3.8862 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -3.7097 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -2.9011 1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -3.5498 2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.5387 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -0.9277 2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.7269 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -0.6564 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -0.2041 0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 0.2719 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.1681 2.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 1.4885 1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0547 1.9951 2.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 0.9812 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 2.1383 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8191 1.8125 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6270 3.0011 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 3.2271 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4149 3.9278 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 4.9682 -1.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -0.2047 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -0.1975 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 -0.2268 -0.8977 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 -0.2963 -2.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 -0.1399 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1173 1.3055 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3787 1.4828 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3447 1.0608 2.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6952 1.3036 2.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 1.8158 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 2.5570 3.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.7232 2.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 0.2849 -2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 1.5601 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 2.0547 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.8745 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 1.1461 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.5321 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 -0.9099 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -3.6582 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -4.5258 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -4.1390 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -2.2386 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -1.8800 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -4.6623 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -4.3906 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -4.6992 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 -3.2204 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -4.2389 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 0.3512 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -1.0257 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.7052 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.0310 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.3028 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 2.2844 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 2.4078 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 1.2743 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.1057 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 0.6111 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0059 2.9476 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 2.4919 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 0.9746 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 1.4644 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8855 4.1579 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 3.7391 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 -1.1295 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 -0.7939 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 -0.4542 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3009 1.9074 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2653 1.7735 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6525 2.5817 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2064 0.9178 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 -0.0148 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2679 1.8532 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6612 1.8129 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 0.9369 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 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 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 4 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 6 3 47 1 0 4 48 1 6 5 49 1 0 8 50 1 1 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 12 58 1 0 14 59 1 0 17 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 22 65 1 6 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 28 74 1 0 29 75 1 0 34 76 1 0 35 77 1 0 35 78 1 0 36 79 1 0 36 80 1 0 37 81 1 0 37 82 1 0 38 83 1 6 39 84 1 0 39 85 1 0 42 86 1 0 M END PDB for NP0003500 (Exochelin MS)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 -2.213 1.269 -2.270 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.396 1.193 -1.370 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.041 1.695 -0.123 0.00 0.00 O+0 HETATM 4 C UNK 0 -3.981 -0.193 -1.290 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.988 -1.087 -0.710 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.568 -2.176 -1.512 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.069 -2.270 -2.700 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.634 -3.188 -1.086 0.00 0.00 C+0 HETATM 9 N UNK 0 -1.511 -4.255 -2.044 0.00 0.00 N+0 HETATM 10 C UNK 0 -0.209 -2.677 -0.806 0.00 0.00 C+0 HETATM 11 C UNK 0 0.584 -3.886 -0.428 0.00 0.00 C+0 HETATM 12 C UNK 0 2.001 -3.710 -0.065 0.00 0.00 C+0 HETATM 13 N UNK 0 2.207 -2.901 1.086 0.00 0.00 N+0 HETATM 14 O UNK 0 2.124 -3.550 2.321 0.00 0.00 O+0 HETATM 15 C UNK 0 2.481 -1.539 1.099 0.00 0.00 C+0 HETATM 16 O UNK 0 2.598 -0.928 2.257 0.00 0.00 O+0 HETATM 17 C UNK 0 2.650 -0.727 -0.114 0.00 0.00 C+0 HETATM 18 C UNK 0 4.188 -0.656 -0.389 0.00 0.00 C+0 HETATM 19 N UNK 0 4.890 -0.204 0.608 0.00 0.00 N+0 HETATM 20 C UNK 0 5.639 0.272 1.687 0.00 0.00 C+0 HETATM 21 O UNK 0 5.717 -0.168 2.872 0.00 0.00 O+0 HETATM 22 C UNK 0 6.512 1.488 1.479 0.00 0.00 C+0 HETATM 23 N UNK 0 7.055 1.995 2.712 0.00 0.00 N+0 HETATM 24 C UNK 0 7.692 0.981 0.643 0.00 0.00 C+0 HETATM 25 C UNK 0 8.618 2.138 0.428 0.00 0.00 C+0 HETATM 26 C UNK 0 9.819 1.813 -0.382 0.00 0.00 C+0 HETATM 27 N UNK 0 10.627 3.001 -0.471 0.00 0.00 N+0 HETATM 28 O UNK 0 11.584 3.227 0.435 0.00 0.00 O+0 HETATM 29 C UNK 0 10.415 3.928 -1.511 0.00 0.00 C+0 HETATM 30 O UNK 0 11.128 4.968 -1.648 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.172 -0.205 -0.364 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.034 -0.198 0.880 0.00 0.00 O+0 HETATM 33 N UNK 0 -6.476 -0.227 -0.898 0.00 0.00 N+0 HETATM 34 O UNK 0 -6.627 -0.296 -2.255 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.676 -0.140 -0.109 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.117 1.306 0.024 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.379 1.483 0.800 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.345 1.061 2.228 0.00 0.00 C+0 HETATM 39 N UNK 0 -10.695 1.304 2.768 0.00 0.00 N+0 HETATM 40 C UNK 0 -8.362 1.816 3.056 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.812 2.557 3.993 0.00 0.00 O+0 HETATM 42 O UNK 0 -7.034 1.723 2.829 0.00 0.00 O+0 HETATM 43 H UNK 0 -2.004 0.285 -2.759 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.295 1.560 -1.725 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.347 2.055 -3.059 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.190 1.875 -1.780 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.384 1.146 0.361 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.299 -0.532 -2.288 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.633 -0.910 0.240 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.017 -3.658 -0.108 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.426 -4.526 -2.403 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.750 -4.139 -2.724 0.00 0.00 H+0 HETATM 53 H UNK 0 0.196 -2.239 -1.756 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.206 -1.880 -0.051 0.00 0.00 H+0 HETATM 55 H UNK 0 0.533 -4.662 -1.241 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.006 -4.391 0.413 0.00 0.00 H+0 HETATM 57 H UNK 0 2.546 -4.699 0.020 0.00 0.00 H+0 HETATM 58 H UNK 0 2.550 -3.220 -0.946 0.00 0.00 H+0 HETATM 59 H UNK 0 1.404 -4.239 2.213 0.00 0.00 H+0 HETATM 60 H UNK 0 2.351 0.351 0.085 0.00 0.00 H+0 HETATM 61 H UNK 0 2.103 -1.026 -0.985 0.00 0.00 H+0 HETATM 62 H UNK 0 4.390 -1.705 -0.803 0.00 0.00 H+0 HETATM 63 H UNK 0 4.261 -0.031 -1.381 0.00 0.00 H+0 HETATM 64 H UNK 0 4.558 -1.303 1.370 0.00 0.00 H+0 HETATM 65 H UNK 0 6.031 2.284 0.928 0.00 0.00 H+0 HETATM 66 H UNK 0 6.266 2.408 3.287 0.00 0.00 H+0 HETATM 67 H UNK 0 7.505 1.274 3.321 0.00 0.00 H+0 HETATM 68 H UNK 0 8.146 0.106 1.137 0.00 0.00 H+0 HETATM 69 H UNK 0 7.260 0.611 -0.316 0.00 0.00 H+0 HETATM 70 H UNK 0 8.006 2.948 -0.029 0.00 0.00 H+0 HETATM 71 H UNK 0 8.980 2.492 1.420 0.00 0.00 H+0 HETATM 72 H UNK 0 10.356 0.975 0.150 0.00 0.00 H+0 HETATM 73 H UNK 0 9.513 1.464 -1.393 0.00 0.00 H+0 HETATM 74 H UNK 0 11.886 4.158 0.348 0.00 0.00 H+0 HETATM 75 H UNK 0 9.616 3.739 -2.213 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.210 -1.129 -2.610 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.491 -0.794 -0.451 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.446 -0.454 0.958 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.301 1.907 0.514 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.265 1.774 -0.980 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.652 2.582 0.737 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.206 0.918 0.301 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.160 -0.015 2.327 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.268 1.853 2.091 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.661 1.813 3.681 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.426 0.937 2.894 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 4 46 CONECT 3 2 47 CONECT 4 2 5 31 48 CONECT 5 4 6 49 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 50 CONECT 9 8 51 52 CONECT 10 8 11 53 54 CONECT 11 10 12 55 56 CONECT 12 11 13 57 58 CONECT 13 12 14 15 CONECT 14 13 59 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 60 61 CONECT 18 17 19 62 63 CONECT 19 18 20 64 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 65 CONECT 23 22 66 67 CONECT 24 22 25 68 69 CONECT 25 24 26 70 71 CONECT 26 25 27 72 73 CONECT 27 26 28 29 CONECT 28 27 74 CONECT 29 27 30 75 CONECT 30 29 CONECT 31 4 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 76 CONECT 35 33 36 77 78 CONECT 36 35 37 79 80 CONECT 37 36 38 81 82 CONECT 38 37 39 40 83 CONECT 39 38 84 85 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 86 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 3 CONECT 48 4 CONECT 49 5 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 11 CONECT 56 11 CONECT 57 12 CONECT 58 12 CONECT 59 14 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 22 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 26 CONECT 74 28 CONECT 75 29 CONECT 76 34 CONECT 77 35 CONECT 78 35 CONECT 79 36 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 38 CONECT 84 39 CONECT 85 39 CONECT 86 42 MASTER 0 0 0 0 0 0 0 0 86 0 170 0 END SMILES for NP0003500 (Exochelin MS)[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H] INCHI for NP0003500 (Exochelin MS)InChI=1S/C23H44N8O11/c1-14(33)19(22(37)31(42)12-4-7-17(26)23(38)39)28-21(36)16(25)6-3-11-30(41)18(34)8-9-27-20(35)15(24)5-2-10-29(40)13-32/h13-17,19,33,40-42H,2-12,24-26H2,1H3,(H,27,35)(H,28,36)(H,38,39)/t14-,15-,16-,17-,19+/m0/s1 3D Structure for NP0003500 (Exochelin MS) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H44N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 608.6500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 608.31295 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-amino-5-[(2R,3S)-2-[(2S)-2-amino-5-{3-[(2S)-2-amino-5-(N-hydroxyformamido)pentanamido]-N-hydroxypropanamido}pentanamido]-N,3-dihydroxybutanamido]pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-amino-5-[(2R,3S)-2-[(2S)-2-amino-5-{3-[(2S)-2-amino-5-(N-hydroxyformamido)pentanamido]-N-hydroxypropanamido}pentanamido]-N,3-dihydroxybutanamido]pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(O)C(NC(=O)C(N)CCCN(O)C(=O)CCNC(=O)C(N)CCCN(O)C=O)C(=O)N(O)CCCC(N)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H44N8O11/c1-14(33)19(22(37)31(42)12-4-7-17(26)23(38)39)28-21(36)16(25)6-3-11-30(41)18(34)8-9-27-20(35)15(24)5-2-10-29(40)13-32/h13-17,19,33,40-42H,2-12,24-26H2,1H3,(H,27,35)(H,28,36)(H,38,39) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AHHBHDOBNNJFAK-UHFFFAOYSA-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 | NPA000288 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444476 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |