Showing NP-Card for Neoefrapeptin G (NP0006489)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:29:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:54:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006489 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Neoefrapeptin G | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Neoefrapeptin G belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Neoefrapeptin G is found in Geotrichum candidum. It was first documented in 2006 (PMID: 16883776). Based on a literature review very few articles have been published on Neoefrapeptin G. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006489 (Neoefrapeptin G)Mrv1652307012119053D 181184 0 0 0 0 999 V2000 -8.9792 2.9718 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6273 2.8529 1.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1336 1.4504 1.4846 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0888 1.0436 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9121 0.5136 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2004 0.4915 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7070 1.5123 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9271 -0.5091 -1.3381 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9559 -0.3756 -2.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5606 -1.6473 -3.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3266 -2.8491 -2.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8115 -2.7361 -1.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0427 -1.2469 -0.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3573 -0.9519 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1732 -1.9604 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9997 0.3356 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5430 0.9965 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8008 1.2506 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4558 0.1462 -0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0742 -0.6359 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4319 -1.2599 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5572 -0.7296 0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9554 -2.1754 0.8204 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.3569 -2.3359 0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.3899 -1.9689 -1.2251 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.3717 -0.8890 -1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1424 -0.0727 -0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5017 1.2822 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2546 2.1215 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0215 1.7919 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 1.3792 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 1.1461 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 1.5543 1.9182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 1.4893 1.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2474 1.6872 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 2.6485 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.2012 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.6590 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -0.0112 0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -1.2010 -0.3617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2270 -1.1606 -1.8316 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3921 -0.2090 -2.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7367 1.2362 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -0.3802 -2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.8467 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -1.3614 1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -2.9797 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -3.5929 0.5234 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7928 -2.6958 0.7964 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4727 -2.1159 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -2.5523 -1.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -1.0264 -0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.3933 -1.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9436 0.7472 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 1.2994 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 1.2556 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 2.3764 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3504 2.0946 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1451 3.0395 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8072 0.8342 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2615 0.5075 0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3287 -0.8850 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8595 1.4882 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7806 0.5387 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 1.0891 2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9595 0.1086 2.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0544 0.3460 3.6518 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3543 -1.0807 4.1343 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9080 -2.1205 3.1342 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7393 -2.0862 1.8515 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0907 -0.6059 1.6833 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8686 -0.2604 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7630 0.7481 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9268 -1.1621 0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8078 -0.9773 -0.9763 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9587 -0.8960 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6993 -2.2084 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6282 0.2389 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3491 1.1620 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7647 0.4333 -1.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5523 1.6392 -1.7405 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7210 1.5193 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9414 0.4768 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6296 2.5885 -2.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 3.7612 0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4672 3.1726 2.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6978 3.2042 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3009 2.0993 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 3.8170 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 3.4918 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6156 3.1793 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 1.8593 3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3637 0.1893 3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0576 0.6444 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 -0.3080 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0551 -1.3898 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5866 0.4661 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9468 -0.2315 -3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6255 -1.4685 -3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0502 -1.8399 -4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8856 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0 0 0 3 4 1 0 0 0 0 3 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 9 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 14 15 2 0 0 0 0 16 14 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 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 23 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 28 29 1 0 0 0 0 28 30 2 0 0 0 0 3 31 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 6 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 1 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 1 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 1 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 57 85 1 0 0 0 0 85 86 1 0 0 0 0 13 8 1 0 0 0 0 27 22 1 0 0 0 0 86 57 1 0 0 0 0 71 66 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 2 90 1 0 0 0 0 2 91 1 0 0 0 0 4 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 5 95 1 0 0 0 0 8 96 1 6 0 0 0 9 97 1 0 0 0 0 9 98 1 0 0 0 0 10 99 1 0 0 0 0 10100 1 0 0 0 0 11101 1 0 0 0 0 11102 1 0 0 0 0 12103 1 0 0 0 0 12104 1 0 0 0 0 17105 1 0 0 0 0 17106 1 0 0 0 0 17107 1 0 0 0 0 18108 1 0 0 0 0 18109 1 0 0 0 0 18110 1 0 0 0 0 19111 1 0 0 0 0 22112 1 1 0 0 0 23113 1 0 0 0 0 23114 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 25117 1 0 0 0 0 25118 1 0 0 0 0 26119 1 0 0 0 0 26120 1 0 0 0 0 29121 1 0 0 0 0 29122 1 0 0 0 0 29123 1 0 0 0 0 33124 1 0 0 0 0 35125 1 0 0 0 0 35126 1 0 0 0 0 35127 1 0 0 0 0 36128 1 0 0 0 0 36129 1 0 0 0 0 36130 1 0 0 0 0 39131 1 0 0 0 0 40132 1 6 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 42135 1 6 0 0 0 43136 1 0 0 0 0 43137 1 0 0 0 0 43138 1 0 0 0 0 44139 1 0 0 0 0 44140 1 0 0 0 0 44141 1 0 0 0 0 47142 1 0 0 0 0 48143 1 0 0 0 0 48144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 52147 1 0 0 0 0 53148 1 0 0 0 0 53149 1 0 0 0 0 56150 1 0 0 0 0 60151 1 0 0 0 0 62152 1 0 0 0 0 62153 1 0 0 0 0 62154 1 0 0 0 0 63155 1 0 0 0 0 63156 1 0 0 0 0 63157 1 0 0 0 0 67158 1 0 0 0 0 67159 1 0 0 0 0 68160 1 0 0 0 0 68161 1 0 0 0 0 69162 1 0 0 0 0 69163 1 0 0 0 0 70164 1 0 0 0 0 70165 1 0 0 0 0 71166 1 1 0 0 0 74167 1 0 0 0 0 76168 1 0 0 0 0 76169 1 0 0 0 0 76170 1 0 0 0 0 77171 1 0 0 0 0 77172 1 0 0 0 0 77173 1 0 0 0 0 80174 1 0 0 0 0 81175 1 0 0 0 0 81176 1 0 0 0 0 84177 1 0 0 0 0 85178 1 0 0 0 0 85179 1 0 0 0 0 86180 1 0 0 0 0 86181 1 0 0 0 0 M END 3D MOL for NP0006489 (Neoefrapeptin G)RDKit 3D 181184 0 0 0 0 0 0 0 0999 V2000 -8.9792 2.9718 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6273 2.8529 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 1.4504 1.4846 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0888 1.0436 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9121 0.5136 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2004 0.4915 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7070 1.5123 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9271 -0.5091 -1.3381 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9559 -0.3756 -2.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5606 -1.6473 -3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3266 -2.8491 -2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8115 -2.7361 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0427 -1.2469 -0.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3573 -0.9519 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1732 -1.9604 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9997 0.3356 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5430 0.9965 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8008 1.2506 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4558 0.1462 -0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0742 -0.6359 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4319 -1.2599 1.6660 O 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0.5475 -2.9797 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -3.5929 0.5234 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7928 -2.6958 0.7964 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4727 -2.1159 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -2.5523 -1.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -1.0264 -0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.3933 -1.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9436 0.7472 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 1.2994 -1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 1.2556 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 2.3764 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3504 2.0946 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1451 3.0395 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8072 0.8342 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2615 0.5075 0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3287 -0.8850 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8595 1.4882 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7806 0.5387 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 1.0891 2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9595 0.1086 2.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0544 0.3460 3.6518 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3543 -1.0807 4.1343 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9080 -2.1205 3.1342 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7393 -2.0862 1.8515 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0907 -0.6059 1.6833 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8686 -0.2604 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7630 0.7481 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9268 -1.1621 0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8078 -0.9773 -0.9763 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9587 -0.8960 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6993 -2.2084 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6282 0.2389 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3491 1.1620 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7647 0.4333 -1.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5523 1.6392 -1.7405 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7210 1.5193 -2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9414 0.4768 -3.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6296 2.5885 -2.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 3.7612 0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4672 3.1726 2.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6978 3.2042 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3009 2.0993 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 3.8170 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 3.4918 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6156 3.1793 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 1.8593 3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3637 0.1893 3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0576 0.6444 3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 -0.3080 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0551 -1.3898 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5866 0.4661 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9468 -0.2315 -3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6255 -1.4685 -3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0502 -1.8399 -4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8856 -3.7055 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2575 -3.1584 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9698 -2.9539 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6871 -3.3040 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2519 0.6785 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6908 2.0752 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5641 0.6393 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6310 1.9906 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8494 0.5893 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7997 1.7286 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0648 0.6608 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9730 -0.2422 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0384 -2.5298 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2959 -2.8363 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0375 -1.6519 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6686 -3.3939 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1933 -2.8756 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4305 -1.6222 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7247 -0.2597 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4252 -1.3602 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4811 3.1841 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8973 1.7928 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2029 2.0630 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 1.7467 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 0.7848 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 2.6342 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.7443 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 2.6813 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 2.4354 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 3.5940 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.7329 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 -1.9362 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 -2.2220 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -0.9745 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -0.3024 -3.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 1.8626 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 1.7294 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 1.3050 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 0.4642 -3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.2840 -3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.3204 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -3.3661 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -3.9409 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 -4.5081 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -3.3158 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -1.9368 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 -0.6641 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -1.1742 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -0.0946 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 0.8616 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 0.0794 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0614 -1.5984 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6239 -0.9313 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3845 -1.0578 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0660 2.0472 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4632 2.2524 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4708 0.9794 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8995 1.0201 3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1296 0.7492 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7639 -1.2591 5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4068 -1.1861 4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8403 -1.9865 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0560 -3.1065 3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1999 -2.5030 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6720 -2.6405 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8765 -0.4970 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0321 -2.0333 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0920 -1.5739 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5630 -1.3019 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6166 0.1436 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6460 -2.1251 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9676 -2.3385 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1286 -3.1387 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0361 -0.3180 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9676 2.5173 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9041 1.8362 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6149 2.3960 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 4.5470 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 3.9168 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.9541 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 3.6434 2.6914 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 3 4 1 0 0 0 0 3 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 9 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 14 15 2 0 0 0 0 16 14 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 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 23 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 28 29 1 0 0 0 0 28 30 2 0 0 0 0 3 31 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 6 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 1 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 1 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 1 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 57 85 1 0 0 0 0 85 86 1 0 0 0 0 13 8 1 0 0 0 0 27 22 1 0 0 0 0 86 57 1 0 0 0 0 71 66 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 2 90 1 0 0 0 0 2 91 1 0 0 0 0 4 92 1 0 0 0 0 4 93 1 0 0 0 0 4 94 1 0 0 0 0 5 95 1 0 0 0 0 8 96 1 6 0 0 0 9 97 1 0 0 0 0 9 98 1 0 0 0 0 10 99 1 0 0 0 0 10100 1 0 0 0 0 11101 1 0 0 0 0 11102 1 0 0 0 0 12103 1 0 0 0 0 12104 1 0 0 0 0 17105 1 0 0 0 0 17106 1 0 0 0 0 17107 1 0 0 0 0 18108 1 0 0 0 0 18109 1 0 0 0 0 18110 1 0 0 0 0 19111 1 0 0 0 0 22112 1 1 0 0 0 23113 1 0 0 0 0 23114 1 0 0 0 0 24115 1 0 0 0 0 24116 1 0 0 0 0 25117 1 0 0 0 0 25118 1 0 0 0 0 26119 1 0 0 0 0 26120 1 0 0 0 0 29121 1 0 0 0 0 29122 1 0 0 0 0 29123 1 0 0 0 0 33124 1 0 0 0 0 35125 1 0 0 0 0 35126 1 0 0 0 0 35127 1 0 0 0 0 36128 1 0 0 0 0 36129 1 0 0 0 0 36130 1 0 0 0 0 39131 1 0 0 0 0 40132 1 6 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 42135 1 6 0 0 0 43136 1 0 0 0 0 43137 1 0 0 0 0 43138 1 0 0 0 0 44139 1 0 0 0 0 44140 1 0 0 0 0 44141 1 0 0 0 0 47142 1 0 0 0 0 48143 1 0 0 0 0 48144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 52147 1 0 0 0 0 53148 1 0 0 0 0 53149 1 0 0 0 0 56150 1 0 0 0 0 60151 1 0 0 0 0 62152 1 0 0 0 0 62153 1 0 0 0 0 62154 1 0 0 0 0 63155 1 0 0 0 0 63156 1 0 0 0 0 63157 1 0 0 0 0 67158 1 0 0 0 0 67159 1 0 0 0 0 68160 1 0 0 0 0 68161 1 0 0 0 0 69162 1 0 0 0 0 69163 1 0 0 0 0 70164 1 0 0 0 0 70165 1 0 0 0 0 71166 1 1 0 0 0 74167 1 0 0 0 0 76168 1 0 0 0 0 76169 1 0 0 0 0 76170 1 0 0 0 0 77171 1 0 0 0 0 77172 1 0 0 0 0 77173 1 0 0 0 0 80174 1 0 0 0 0 81175 1 0 0 0 0 81176 1 0 0 0 0 84177 1 0 0 0 0 85178 1 0 0 0 0 85179 1 0 0 0 0 86180 1 0 0 0 0 86181 1 0 0 0 0 M END > <DATABASE_ID> NP0006489 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C2(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C58H95N13O15/c1-14-57(13,66-46(80)39-23-17-20-30-71(39)51(85)55(9,10)65-44(78)37-21-15-18-28-69(37)35(4)72)49(83)67-54(7,8)48(82)62-36(31-34(2)3)43(77)59-27-24-40(73)60-32-41(74)63-58(25-26-58)50(84)68-56(11,12)52(86)70-29-19-16-22-38(70)45(79)64-53(5,6)47(81)61-33-42(75)76/h34,36-39H,14-33H2,1-13H3,(H,59,77)(H,60,73)(H,61,81)(H,62,82)(H,63,74)(H,64,79)(H,65,78)(H,66,80)(H,67,83)(H,68,84)(H,75,76)/t36-,37-,38-,39-,57+/m0/s1 > <INCHI_KEY> ZVNLHTMZVCMKRM-BIZUUBGKSA-N > <FORMULA> C58H95N13O15 > <MOLECULAR_WEIGHT> 1214.474 > <EXACT_MASS> 1213.707059411 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 181 > <JCHEM_AVERAGE_POLARIZABILITY> 130.49245324969593 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-{2-[(2R)-2-{[1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylpropanamido}-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid > <ALOGPS_LOGP> 1.77 > <JCHEM_LOGP> -2.4502605176666625 > <ALOGPS_LOGS> -4.29 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.466331324612543 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6739328825076245 > <JCHEM_POLAR_SURFACE_AREA> 389.2299999999999 > <JCHEM_REFRACTIVITY> 310.11910000000023 > <JCHEM_ROTATABLE_BOND_COUNT> 27 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.30e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-{2-[(2R)-2-{[1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylpropanamido}-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006489 (Neoefrapeptin G)RDKit 3D 181184 0 0 0 0 0 0 0 0999 V2000 -8.9792 2.9718 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6273 2.8529 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 1.4504 1.4846 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0888 1.0436 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9121 0.5136 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2004 0.4915 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7070 1.5123 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9271 -0.5091 -1.3381 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9559 -0.3756 -2.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5606 -1.6473 -3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3266 -2.8491 -2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8115 -2.7361 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0427 -1.2469 -0.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3573 -0.9519 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1732 -1.9604 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9997 0.3356 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5430 0.9965 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8008 1.2506 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4558 0.1462 -0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0742 -0.6359 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4319 -1.2599 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5572 -0.7296 0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.9554 -2.1754 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3569 -2.3359 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3899 -1.9689 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3717 -0.8890 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1424 -0.0727 -0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5017 1.2822 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2546 2.1215 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0215 1.7919 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 1.3792 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 1.1461 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 1.5543 1.9182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 1.4893 1.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2474 1.6872 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 2.6485 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.2012 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.6590 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -0.0112 0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -1.2010 -0.3617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2270 -1.1606 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -0.2090 -2.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7367 1.2362 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -0.3802 -2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -1.8467 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -1.3614 1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -2.9797 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -3.5929 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -2.6958 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -2.1159 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -2.5523 -1.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -1.0264 -0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 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1 0 77172 1 0 77173 1 0 80174 1 0 81175 1 0 81176 1 0 84177 1 0 85178 1 0 85179 1 0 86180 1 0 86181 1 0 M END PDB for NP0006489 (Neoefrapeptin G)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 -8.979 2.972 2.039 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.627 2.853 1.418 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.134 1.450 1.485 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.089 1.044 2.950 0.00 0.00 C+0 HETATM 5 N UNK 0 -7.912 0.514 0.759 0.00 0.00 N+0 HETATM 6 C UNK 0 -8.200 0.492 -0.624 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.707 1.512 -1.273 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.927 -0.509 -1.338 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.956 -0.376 -2.868 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.561 -1.647 -3.440 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.327 -2.849 -2.565 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.812 -2.736 -1.150 0.00 0.00 C+0 HETATM 13 N UNK 0 -10.043 -1.247 -0.978 0.00 0.00 N+0 HETATM 14 C UNK 0 -11.357 -0.952 -0.588 0.00 0.00 C+0 HETATM 15 O UNK 0 -12.173 -1.960 -0.445 0.00 0.00 O+0 HETATM 16 C UNK 0 -12.000 0.336 -0.309 0.00 0.00 C+0 HETATM 17 C UNK 0 -11.543 0.997 0.982 0.00 0.00 C+0 HETATM 18 C UNK 0 -11.801 1.251 -1.496 0.00 0.00 C+0 HETATM 19 N UNK 0 -13.456 0.146 -0.163 0.00 0.00 N+0 HETATM 20 C UNK 0 -14.074 -0.636 0.808 0.00 0.00 C+0 HETATM 21 O UNK 0 -13.432 -1.260 1.666 0.00 0.00 O+0 HETATM 22 C UNK 0 -15.557 -0.730 0.821 0.00 0.00 C+0 HETATM 23 C UNK 0 -15.955 -2.175 0.820 0.00 0.00 C+0 HETATM 24 C UNK 0 -17.357 -2.336 0.245 0.00 0.00 C+0 HETATM 25 C UNK 0 -17.390 -1.969 -1.225 0.00 0.00 C+0 HETATM 26 C UNK 0 -16.372 -0.889 -1.495 0.00 0.00 C+0 HETATM 27 N UNK 0 -16.142 -0.073 -0.313 0.00 0.00 N+0 HETATM 28 C UNK 0 -16.502 1.282 -0.349 0.00 0.00 C+0 HETATM 29 C UNK 0 -16.255 2.122 0.864 0.00 0.00 C+0 HETATM 30 O UNK 0 -17.021 1.792 -1.377 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.686 1.379 1.050 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.475 1.146 -0.155 0.00 0.00 O+0 HETATM 33 N UNK 0 -4.601 1.554 1.918 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.227 1.489 1.521 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.247 1.687 2.636 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.984 2.648 0.535 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.929 0.201 0.842 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.853 -0.659 0.761 0.00 0.00 O+0 HETATM 39 N UNK 0 -1.645 -0.011 0.320 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.245 -1.201 -0.362 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.227 -1.161 -1.832 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.392 -0.209 -2.561 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.737 1.236 -2.220 0.00 0.00 C+0 HETATM 44 C UNK 0 1.081 -0.380 -2.535 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.111 -1.847 0.320 0.00 0.00 C+0 HETATM 46 O UNK 0 0.295 -1.361 1.421 0.00 0.00 O+0 HETATM 47 N UNK 0 0.548 -2.980 -0.191 0.00 0.00 N+0 HETATM 48 C UNK 0 1.648 -3.593 0.523 0.00 0.00 C+0 HETATM 49 C UNK 0 2.793 -2.696 0.796 0.00 0.00 C+0 HETATM 50 C UNK 0 3.473 -2.116 -0.369 0.00 0.00 C+0 HETATM 51 O UNK 0 3.269 -2.552 -1.510 0.00 0.00 O+0 HETATM 52 N UNK 0 4.386 -1.026 -0.195 0.00 0.00 N+0 HETATM 53 C UNK 0 5.102 -0.393 -1.244 0.00 0.00 C+0 HETATM 54 C UNK 0 5.944 0.747 -0.841 0.00 0.00 C+0 HETATM 55 O UNK 0 6.630 1.299 -1.766 0.00 0.00 O+0 HETATM 56 N UNK 0 6.041 1.256 0.455 0.00 0.00 N+0 HETATM 57 C UNK 0 6.907 2.376 0.808 0.00 0.00 C+0 HETATM 58 C UNK 0 8.350 2.095 0.683 0.00 0.00 C+0 HETATM 59 O UNK 0 9.145 3.039 0.966 0.00 0.00 O+0 HETATM 60 N UNK 0 8.807 0.834 0.274 0.00 0.00 N+0 HETATM 61 C UNK 0 10.261 0.507 0.171 0.00 0.00 C+0 HETATM 62 C UNK 0 10.329 -0.885 -0.439 0.00 0.00 C+0 HETATM 63 C UNK 0 10.860 1.488 -0.797 0.00 0.00 C+0 HETATM 64 C UNK 0 10.781 0.539 1.527 0.00 0.00 C+0 HETATM 65 O UNK 0 9.948 1.089 2.395 0.00 0.00 O+0 HETATM 66 N UNK 0 11.960 0.109 2.131 0.00 0.00 N+0 HETATM 67 C UNK 0 12.054 0.346 3.652 0.00 0.00 C+0 HETATM 68 C UNK 0 12.354 -1.081 4.134 0.00 0.00 C+0 HETATM 69 C UNK 0 11.908 -2.120 3.134 0.00 0.00 C+0 HETATM 70 C UNK 0 12.739 -2.086 1.851 0.00 0.00 C+0 HETATM 71 C UNK 0 13.091 -0.606 1.683 0.00 0.00 C+0 HETATM 72 C UNK 0 13.869 -0.260 0.525 0.00 0.00 C+0 HETATM 73 O UNK 0 13.763 0.748 -0.209 0.00 0.00 O+0 HETATM 74 N UNK 0 14.927 -1.162 0.121 0.00 0.00 N+0 HETATM 75 C UNK 0 15.808 -0.977 -0.976 0.00 0.00 C+0 HETATM 76 C UNK 0 14.959 -0.896 -2.252 0.00 0.00 C+0 HETATM 77 C UNK 0 16.699 -2.208 -1.143 0.00 0.00 C+0 HETATM 78 C UNK 0 16.628 0.239 -0.941 0.00 0.00 C+0 HETATM 79 O UNK 0 16.349 1.162 -0.142 0.00 0.00 O+0 HETATM 80 N UNK 0 17.765 0.433 -1.785 0.00 0.00 N+0 HETATM 81 C UNK 0 18.552 1.639 -1.740 0.00 0.00 C+0 HETATM 82 C UNK 0 19.721 1.519 -2.645 0.00 0.00 C+0 HETATM 83 O UNK 0 19.941 0.477 -3.301 0.00 0.00 O+0 HETATM 84 O UNK 0 20.630 2.588 -2.795 0.00 0.00 O+0 HETATM 85 C UNK 0 6.382 3.761 0.627 0.00 0.00 C+0 HETATM 86 C UNK 0 6.467 3.173 2.010 0.00 0.00 C+0 HETATM 87 H UNK 0 -9.698 3.204 1.228 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.301 2.099 2.624 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.947 3.817 2.774 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.877 3.492 1.962 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.616 3.179 0.352 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.733 1.859 3.607 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.364 0.189 3.101 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.058 0.644 3.302 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.364 -0.308 1.293 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.055 -1.390 -1.319 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.587 0.466 -3.125 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.947 -0.232 -3.276 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.626 -1.468 -3.659 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.050 -1.840 -4.401 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.886 -3.705 -3.036 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.258 -3.158 -2.572 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.970 -2.954 -0.468 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.687 -3.304 -0.888 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.252 0.679 1.802 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.691 2.075 0.889 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.564 0.639 1.291 0.00 0.00 H+0 HETATM 108 H UNK 0 -12.631 1.991 -1.617 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.849 0.589 -2.394 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.800 1.729 -1.510 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.065 0.661 -0.863 0.00 0.00 H+0 HETATM 112 H UNK 0 -15.973 -0.242 1.731 0.00 0.00 H+0 HETATM 113 H UNK 0 -16.038 -2.530 1.889 0.00 0.00 H+0 HETATM 114 H UNK 0 -15.296 -2.836 0.235 0.00 0.00 H+0 HETATM 115 H UNK 0 -18.038 -1.652 0.795 0.00 0.00 H+0 HETATM 116 H UNK 0 -17.669 -3.394 0.416 0.00 0.00 H+0 HETATM 117 H UNK 0 -17.193 -2.876 -1.849 0.00 0.00 H+0 HETATM 118 H UNK 0 -18.430 -1.622 -1.452 0.00 0.00 H+0 HETATM 119 H UNK 0 -16.725 -0.260 -2.354 0.00 0.00 H+0 HETATM 120 H UNK 0 -15.425 -1.360 -1.851 0.00 0.00 H+0 HETATM 121 H UNK 0 -16.481 3.184 0.600 0.00 0.00 H+0 HETATM 122 H UNK 0 -16.897 1.793 1.704 0.00 0.00 H+0 HETATM 123 H UNK 0 -15.203 2.063 1.210 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.820 1.747 2.928 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.184 0.785 3.281 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.363 2.634 3.169 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.233 1.744 2.148 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.903 2.681 0.230 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.545 2.435 -0.421 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.231 3.594 1.000 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.920 0.733 0.431 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.122 -1.936 -0.124 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.069 -2.222 -2.192 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.305 -0.975 -2.162 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.693 -0.302 -3.661 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.855 1.863 -3.142 0.00 0.00 H+0 HETATM 137 H UNK 0 0.051 1.729 -1.615 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.749 1.305 -1.727 0.00 0.00 H+0 HETATM 139 H UNK 0 1.563 0.464 -3.116 0.00 0.00 H+0 HETATM 140 H UNK 0 1.443 -1.284 -3.071 0.00 0.00 H+0 HETATM 141 H UNK 0 1.525 -0.320 -1.523 0.00 0.00 H+0 HETATM 142 H UNK 0 0.205 -3.366 -1.107 0.00 0.00 H+0 HETATM 143 H UNK 0 1.250 -3.941 1.517 0.00 0.00 H+0 HETATM 144 H UNK 0 1.937 -4.508 -0.060 0.00 0.00 H+0 HETATM 145 H UNK 0 3.574 -3.316 1.353 0.00 0.00 H+0 HETATM 146 H UNK 0 2.501 -1.937 1.556 0.00 0.00 H+0 HETATM 147 H UNK 0 4.544 -0.664 0.802 0.00 0.00 H+0 HETATM 148 H UNK 0 5.758 -1.174 -1.709 0.00 0.00 H+0 HETATM 149 H UNK 0 4.414 -0.095 -2.069 0.00 0.00 H+0 HETATM 150 H UNK 0 5.498 0.862 1.237 0.00 0.00 H+0 HETATM 151 H UNK 0 8.145 0.079 0.041 0.00 0.00 H+0 HETATM 152 H UNK 0 10.061 -1.598 0.364 0.00 0.00 H+0 HETATM 153 H UNK 0 9.624 -0.931 -1.301 0.00 0.00 H+0 HETATM 154 H UNK 0 11.384 -1.058 -0.745 0.00 0.00 H+0 HETATM 155 H UNK 0 10.066 2.047 -1.353 0.00 0.00 H+0 HETATM 156 H UNK 0 11.463 2.252 -0.275 0.00 0.00 H+0 HETATM 157 H UNK 0 11.471 0.979 -1.590 0.00 0.00 H+0 HETATM 158 H UNK 0 12.899 1.020 3.753 0.00 0.00 H+0 HETATM 159 H UNK 0 11.130 0.749 4.014 0.00 0.00 H+0 HETATM 160 H UNK 0 11.764 -1.259 5.059 0.00 0.00 H+0 HETATM 161 H UNK 0 13.407 -1.186 4.417 0.00 0.00 H+0 HETATM 162 H UNK 0 10.840 -1.986 2.950 0.00 0.00 H+0 HETATM 163 H UNK 0 12.056 -3.107 3.573 0.00 0.00 H+0 HETATM 164 H UNK 0 12.200 -2.503 1.009 0.00 0.00 H+0 HETATM 165 H UNK 0 13.672 -2.640 2.007 0.00 0.00 H+0 HETATM 166 H UNK 0 13.877 -0.497 2.566 0.00 0.00 H+0 HETATM 167 H UNK 0 15.032 -2.033 0.723 0.00 0.00 H+0 HETATM 168 H UNK 0 14.092 -1.574 -2.084 0.00 0.00 H+0 HETATM 169 H UNK 0 15.563 -1.302 -3.077 0.00 0.00 H+0 HETATM 170 H UNK 0 14.617 0.144 -2.410 0.00 0.00 H+0 HETATM 171 H UNK 0 17.646 -2.125 -0.581 0.00 0.00 H+0 HETATM 172 H UNK 0 16.968 -2.338 -2.231 0.00 0.00 H+0 HETATM 173 H UNK 0 16.129 -3.139 -0.886 0.00 0.00 H+0 HETATM 174 H UNK 0 18.036 -0.318 -2.445 0.00 0.00 H+0 HETATM 175 H UNK 0 17.968 2.517 -2.135 0.00 0.00 H+0 HETATM 176 H UNK 0 18.904 1.836 -0.720 0.00 0.00 H+0 HETATM 177 H UNK 0 21.615 2.396 -2.639 0.00 0.00 H+0 HETATM 178 H UNK 0 7.123 4.547 0.351 0.00 0.00 H+0 HETATM 179 H UNK 0 5.370 3.917 0.201 0.00 0.00 H+0 HETATM 180 H UNK 0 5.500 2.954 2.487 0.00 0.00 H+0 HETATM 181 H UNK 0 7.205 3.643 2.691 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 5 31 CONECT 4 3 92 93 94 CONECT 5 3 6 95 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 8 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 19 CONECT 17 16 105 106 107 CONECT 18 16 108 109 110 CONECT 19 16 20 111 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 112 CONECT 23 22 24 113 114 CONECT 24 23 25 115 116 CONECT 25 24 26 117 118 CONECT 26 25 27 119 120 CONECT 27 26 28 22 CONECT 28 27 29 30 CONECT 29 28 121 122 123 CONECT 30 28 CONECT 31 3 32 33 CONECT 32 31 CONECT 33 31 34 124 CONECT 34 33 35 36 37 CONECT 35 34 125 126 127 CONECT 36 34 128 129 130 CONECT 37 34 38 39 CONECT 38 37 CONECT 39 37 40 131 CONECT 40 39 41 45 132 CONECT 41 40 42 133 134 CONECT 42 41 43 44 135 CONECT 43 42 136 137 138 CONECT 44 42 139 140 141 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 142 CONECT 48 47 49 143 144 CONECT 49 48 50 145 146 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 147 CONECT 53 52 54 148 149 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 150 CONECT 57 56 58 85 86 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 151 CONECT 61 60 62 63 64 CONECT 62 61 152 153 154 CONECT 63 61 155 156 157 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 71 CONECT 67 66 68 158 159 CONECT 68 67 69 160 161 CONECT 69 68 70 162 163 CONECT 70 69 71 164 165 CONECT 71 70 72 66 166 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 167 CONECT 75 74 76 77 78 CONECT 76 75 168 169 170 CONECT 77 75 171 172 173 CONECT 78 75 79 80 CONECT 79 78 CONECT 80 78 81 174 CONECT 81 80 82 175 176 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 177 CONECT 85 57 86 178 179 CONECT 86 85 57 180 181 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 4 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 17 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 33 CONECT 125 35 CONECT 126 35 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 36 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 42 CONECT 136 43 CONECT 137 43 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 44 CONECT 142 47 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 49 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 56 CONECT 151 60 CONECT 152 62 CONECT 153 62 CONECT 154 62 CONECT 155 63 CONECT 156 63 CONECT 157 63 CONECT 158 67 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 69 CONECT 163 69 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 74 CONECT 168 76 CONECT 169 76 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 77 CONECT 174 80 CONECT 175 81 CONECT 176 81 CONECT 177 84 CONECT 178 85 CONECT 179 85 CONECT 180 86 CONECT 181 86 MASTER 0 0 0 0 0 0 0 0 181 0 368 0 END SMILES for NP0006489 (Neoefrapeptin G)[H]OC(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C2(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0006489 (Neoefrapeptin G)InChI=1S/C58H95N13O15/c1-14-57(13,66-46(80)39-23-17-20-30-71(39)51(85)55(9,10)65-44(78)37-21-15-18-28-69(37)35(4)72)49(83)67-54(7,8)48(82)62-36(31-34(2)3)43(77)59-27-24-40(73)60-32-41(74)63-58(25-26-58)50(84)68-56(11,12)52(86)70-29-19-16-22-38(70)45(79)64-53(5,6)47(81)61-33-42(75)76/h34,36-39H,14-33H2,1-13H3,(H,59,77)(H,60,73)(H,61,81)(H,62,82)(H,63,74)(H,64,79)(H,65,78)(H,66,80)(H,67,83)(H,68,84)(H,75,76)/t36-,37-,38-,39-,57+/m0/s1 3D Structure for NP0006489 (Neoefrapeptin G) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C58H95N13O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1214.4740 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1213.70706 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-{2-[(2R)-2-{[1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylpropanamido}-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-{2-[(2R)-2-{[1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylbutanamido]-2-methylpropanamido}-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)(NC(=O)C1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCC(=O)NC1(CC1)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)NCC(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H95N13O15/c1-14-57(13,66-46(80)39-23-17-20-30-71(39)51(85)55(9,10)65-44(78)37-21-15-18-28-69(37)35(4)72)49(83)67-54(7,8)48(82)62-36(31-34(2)3)43(77)59-27-24-40(73)60-32-41(74)63-58(25-26-58)50(84)68-56(11,12)52(86)70-29-19-16-22-38(70)45(79)64-53(5,6)47(81)61-33-42(75)76/h34,36-39H,14-33H2,1-13H3,(H,59,77)(H,60,73)(H,61,81)(H,62,82)(H,63,74)(H,64,79)(H,65,78)(H,66,80)(H,67,83)(H,68,84)(H,75,76)/t36-,37-,38-,39?,57?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZVNLHTMZVCMKRM-BIZUUBGKSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018013 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438423 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588109 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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