Showing NP-Card for Phepropeptin A (NP0003986)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003986 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phepropeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (3S,6R,9S,12S,15R,20aS)-15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(propan-2-yl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Phepropeptin A is found in Streptomyces sp. It was first documented in 2001 (PMID: 11827028). Based on a literature review very few articles have been published on (3S,6R,9S,12S,15R,20aS)-15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(propan-2-yl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003986 (Phepropeptin A)Mrv1652307012117493D 107109 0 0 0 0 999 V2000 4.2290 -5.7985 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -4.3187 2.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1365 -3.5417 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -4.0807 0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7499 -2.6471 0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9160 -2.5767 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.4803 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.6630 -1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -3.2684 0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7434 -4.5375 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4818 -4.2494 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -5.3671 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.7211 0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.4992 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.8870 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.7340 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0209 -1.5581 -0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8130 -0.8305 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9041 -1.7863 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.4667 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.4022 0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 1.6199 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.9099 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 2.6615 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2510 3.2849 -0.8065 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4537 3.9666 -0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0194 5.0758 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 3.1316 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 2.2239 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 2.4453 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 3.0011 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 2.1284 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 2.8808 2.4041 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9555 4.2556 2.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1936 4.0459 1.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2818 2.5871 1.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 1.7401 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.9126 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.6486 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5543 1.1705 -0.9752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1290 2.3639 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 3.6231 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 4.7705 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 4.6671 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 3.4261 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 2.2872 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.5209 0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -1.8526 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -2.5367 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -5.9974 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -5.9708 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -6.3486 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -4.0922 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -3.8203 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -3.8367 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -2.4498 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 -4.3546 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.8070 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.2680 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -2.6042 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -3.5874 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -5.1043 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -4.7618 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -3.1946 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -4.7086 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.9688 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -5.3601 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -6.4371 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -3.4837 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -0.3628 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -2.5300 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -1.8293 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 0.0317 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -1.9865 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 -1.2896 -2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -2.7465 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.9202 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 0.6246 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -0.9240 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 0.2536 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.5624 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 2.4723 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 4.0597 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 4.4563 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 5.4540 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 4.6978 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 5.8618 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 3.0481 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 3.6485 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 2.1320 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.6670 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.0383 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 2.8470 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.4740 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 4.8546 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 4.7635 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 4.4314 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 4.4987 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 0.3622 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 1.3306 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.3615 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 3.7652 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 5.7690 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 5.5726 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 3.3434 -4.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 1.3048 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -0.2494 1.3295 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 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 26 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 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 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 39 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 5 1 0 0 0 0 36 32 1 0 0 0 0 46 41 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 1 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 1 0 0 0 6 60 1 0 0 0 0 9 61 1 1 0 0 0 10 62 1 6 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 16 70 1 6 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 18 73 1 1 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 24 81 1 1 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 6 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 29 91 1 0 0 0 0 32 92 1 1 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 34 95 1 0 0 0 0 34 96 1 0 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 39 99 1 6 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 42102 1 0 0 0 0 43103 1 0 0 0 0 44104 1 0 0 0 0 45105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 M END 3D MOL for NP0003986 (Phepropeptin A)RDKit 3D 107109 0 0 0 0 0 0 0 0999 V2000 4.2290 -5.7985 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -4.3187 2.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1365 -3.5417 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -4.0807 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -2.6471 0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9160 -2.5767 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.4803 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.6630 -1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -3.2684 0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7434 -4.5375 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4818 -4.2494 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -5.3671 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.7211 0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.4992 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.8870 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.7340 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0209 -1.5581 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 -0.8305 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9041 -1.7863 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.4667 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.4022 0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 1.6199 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.9099 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 2.6615 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2510 3.2849 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 3.9666 -0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0194 5.0758 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 3.1316 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 2.2239 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 2.4453 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 3.0011 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 2.1284 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 2.8808 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 4.2556 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 4.0459 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 2.5871 1.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 1.7401 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.9126 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.6486 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5543 1.1705 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 2.3639 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 3.6231 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 4.7705 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 4.6671 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 3.4261 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 2.2872 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.5209 0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -1.8526 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -2.5367 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -5.9974 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -5.9708 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -6.3486 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -4.0922 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -3.8203 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -3.8367 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -2.4498 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 -4.3546 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.8070 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.2680 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -2.6042 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -3.5874 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -5.1043 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -4.7618 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -3.1946 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -4.7086 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.9688 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -5.3601 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -6.4371 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -3.4837 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -0.3628 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -2.5300 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -1.8293 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 0.0317 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -1.9865 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 -1.2896 -2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -2.7465 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.9202 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 0.6246 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -0.9240 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 0.2536 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.5624 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 2.4723 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 4.0597 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 4.4563 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 5.4540 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 4.6978 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 5.8618 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 3.0481 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 3.6485 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 2.1320 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.6670 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.0383 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 2.8470 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.4740 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 4.8546 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 4.7635 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 4.4314 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 4.4987 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 0.3622 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 1.3306 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.3615 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 3.7652 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 5.7690 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 5.5726 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 3.3434 -4.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 1.3048 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -0.2494 1.3295 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 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 24 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 39 47 1 0 47 48 1 0 48 49 2 0 48 5 1 0 36 32 1 0 46 41 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 1 3 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 1 6 60 1 0 9 61 1 1 10 62 1 6 11 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 16 70 1 6 17 71 1 0 17 72 1 0 18 73 1 1 19 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 26 84 1 6 27 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 32 92 1 1 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 39 99 1 6 40100 1 0 40101 1 0 42102 1 0 43103 1 0 44104 1 0 45105 1 0 46106 1 0 47107 1 0 M END 3D SDF for NP0003986 (Phepropeptin A)Mrv1652307012117493D 107109 0 0 0 0 999 V2000 4.2290 -5.7985 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -4.3187 2.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1365 -3.5417 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -4.0807 0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7499 -2.6471 0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9160 -2.5767 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.4803 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.6630 -1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -3.2684 0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7434 -4.5375 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4818 -4.2494 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -5.3671 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.7211 0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.4992 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.8870 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.7340 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0209 -1.5581 -0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8130 -0.8305 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9041 -1.7863 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.4667 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.4022 0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 1.6199 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.9099 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 2.6615 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2510 3.2849 -0.8065 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4537 3.9666 -0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0194 5.0758 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 3.1316 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 2.2239 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 2.4453 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 3.0011 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 2.1284 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 2.8808 2.4041 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9555 4.2556 2.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1936 4.0459 1.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2818 2.5871 1.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 1.7401 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.9126 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.6486 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5543 1.1705 -0.9752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1290 2.3639 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 3.6231 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 4.7705 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 4.6671 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 3.4261 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 2.2872 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.5209 0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -1.8526 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -2.5367 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -5.9974 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -5.9708 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -6.3486 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -4.0922 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -3.8203 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -3.8367 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -2.4498 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 -4.3546 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.8070 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.2680 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -2.6042 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -3.5874 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -5.1043 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -4.7618 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -3.1946 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -4.7086 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.9688 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -5.3601 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -6.4371 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -3.4837 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -0.3628 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -2.5300 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -1.8293 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 0.0317 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -1.9865 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 -1.2896 -2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -2.7465 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.9202 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 0.6246 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -0.9240 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 0.2536 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.5624 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 2.4723 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 4.0597 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 4.4563 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 5.4540 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 4.6978 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 5.8618 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 3.0481 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 3.6485 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 2.1320 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.6670 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.0383 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 2.8470 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.4740 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 4.8546 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 4.7635 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 4.4314 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 4.4987 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 0.3622 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 1.3306 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.3615 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 3.7652 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 5.7690 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 5.5726 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 3.3434 -4.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 1.3048 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -0.2494 1.3295 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 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 26 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 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 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 39 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 5 1 0 0 0 0 36 32 1 0 0 0 0 46 41 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 1 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 1 0 0 0 6 60 1 0 0 0 0 9 61 1 1 0 0 0 10 62 1 6 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 16 70 1 6 0 0 0 17 71 1 0 0 0 0 17 72 1 0 0 0 0 18 73 1 1 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 19 76 1 0 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 0 0 0 0 24 81 1 1 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 84 1 6 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 29 91 1 0 0 0 0 32 92 1 1 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 34 95 1 0 0 0 0 34 96 1 0 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 39 99 1 6 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 42102 1 0 0 0 0 43103 1 0 0 0 0 44104 1 0 0 0 0 45105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 M END > <DATABASE_ID> NP0003986 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t26-,27-,28+,29+,30-,31-/m0/s1 > <INCHI_KEY> QVOWLQGIVUTHGK-ZAFXZDQFSA-N > <FORMULA> C37H58N6O6 > <MOLECULAR_WEIGHT> 682.907 > <EXACT_MASS> 682.441783612 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 75.06626843834489 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R,9S,12S,15R,20aS)-15-benzyl-3,6,12-tris(2-methylpropyl)-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone > <ALOGPS_LOGP> 2.69 > <JCHEM_LOGP> 3.359703651666665 > <ALOGPS_LOGS> -4.24 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.05367172976495 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.59117466112937 > <JCHEM_PKA_STRONGEST_BASIC> -2.7329081839507863 > <JCHEM_POLAR_SURFACE_AREA> 165.81 > <JCHEM_REFRACTIVITY> 186.10889999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.96e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R,9S,12S,15R,20aS)-15-benzyl-9-isopropyl-3,6,12-tris(2-methylpropyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003986 (Phepropeptin A)RDKit 3D 107109 0 0 0 0 0 0 0 0999 V2000 4.2290 -5.7985 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -4.3187 2.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1365 -3.5417 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -4.0807 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -2.6471 0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9160 -2.5767 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.4803 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.6630 -1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -3.2684 0.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7434 -4.5375 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4818 -4.2494 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -5.3671 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.7211 0.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.4992 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.8870 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.7340 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0209 -1.5581 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 -0.8305 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9041 -1.7863 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -0.4667 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.4022 0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 1.6199 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.9099 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 2.6615 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2510 3.2849 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 3.9666 -0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0194 5.0758 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 3.1316 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 2.2239 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 2.4453 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 3.0011 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 2.1284 1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 2.8808 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 4.2556 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 4.0459 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 2.5871 1.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 1.7401 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.9126 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.6486 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5543 1.1705 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 2.3639 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 3.6231 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 4.7705 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 4.6671 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 3.4261 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 2.2872 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.5209 0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -1.8526 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -2.5367 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 -5.9974 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -5.9708 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -6.3486 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -4.0922 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -3.8203 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -3.8367 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -2.4498 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 -4.3546 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.8070 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.2680 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -2.6042 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -3.5874 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -5.1043 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -4.7618 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -3.1946 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -4.7086 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.9688 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -5.3601 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -6.4371 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -3.4837 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -0.3628 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -2.5300 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -1.8293 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 0.0317 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 -1.9865 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 -1.2896 -2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -2.7465 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.9202 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 0.6246 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -0.9240 -3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 0.2536 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.5624 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 2.4723 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 4.0597 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 4.4563 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 5.4540 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 4.6978 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 5.8618 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 3.0481 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 3.6485 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 2.1320 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.6670 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.0383 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 2.8470 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.4740 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 4.8546 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 4.7635 3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 4.4314 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 4.4987 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 0.3622 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 1.3306 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.3615 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 3.7652 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 5.7690 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 5.5726 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 3.3434 -4.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 1.3048 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -0.2494 1.3295 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 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 24 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 39 47 1 0 47 48 1 0 48 49 2 0 48 5 1 0 36 32 1 0 46 41 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 1 3 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 1 6 60 1 0 9 61 1 1 10 62 1 6 11 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 16 70 1 6 17 71 1 0 17 72 1 0 18 73 1 1 19 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 26 84 1 6 27 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 32 92 1 1 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 39 99 1 6 40100 1 0 40101 1 0 42102 1 0 43103 1 0 44104 1 0 45105 1 0 46106 1 0 47107 1 0 M END PDB for NP0003986 (Phepropeptin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 4.229 -5.798 2.387 0.00 0.00 C+0 HETATM 2 C UNK 0 3.910 -4.319 2.198 0.00 0.00 C+0 HETATM 3 C UNK 0 5.136 -3.542 2.452 0.00 0.00 C+0 HETATM 4 C UNK 0 3.127 -4.081 0.971 0.00 0.00 C+0 HETATM 5 C UNK 0 2.750 -2.647 0.674 0.00 0.00 C+0 HETATM 6 N UNK 0 1.916 -2.577 -0.536 0.00 0.00 N+0 HETATM 7 C UNK 0 0.506 -2.480 -0.548 0.00 0.00 C+0 HETATM 8 O UNK 0 0.005 -1.663 -1.349 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.344 -3.268 0.304 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.743 -4.537 -0.447 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.482 -4.249 -1.717 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.619 -5.367 0.457 0.00 0.00 C+0 HETATM 13 N UNK 0 -1.483 -2.721 0.941 0.00 0.00 N+0 HETATM 14 C UNK 0 -2.115 -1.499 0.982 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.031 -0.887 2.130 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.883 -0.734 -0.031 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.021 -1.558 -0.620 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.813 -0.831 -1.651 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.904 -1.786 -2.124 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.964 -0.467 -2.843 0.00 0.00 C+0 HETATM 21 N UNK 0 -3.529 0.402 0.612 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.002 1.620 1.001 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.123 1.910 2.271 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.319 2.662 0.216 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.251 3.285 -0.807 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.454 3.967 -0.247 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.019 5.076 0.707 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.484 3.132 0.404 0.00 0.00 C+0 HETATM 29 N UNK 0 -1.097 2.224 -0.435 0.00 0.00 N+0 HETATM 30 C UNK 0 0.233 2.445 -0.064 0.00 0.00 C+0 HETATM 31 O UNK 0 0.963 3.001 -0.974 0.00 0.00 O+0 HETATM 32 C UNK 0 0.896 2.128 1.209 0.00 0.00 C+0 HETATM 33 C UNK 0 0.411 2.881 2.404 0.00 0.00 C+0 HETATM 34 C UNK 0 0.956 4.256 2.141 0.00 0.00 C+0 HETATM 35 C UNK 0 2.194 4.046 1.342 0.00 0.00 C+0 HETATM 36 N UNK 0 2.282 2.587 1.190 0.00 0.00 N+0 HETATM 37 C UNK 0 3.410 1.740 1.059 0.00 0.00 C+0 HETATM 38 O UNK 0 4.406 1.913 1.851 0.00 0.00 O+0 HETATM 39 C UNK 0 3.561 0.649 0.076 0.00 0.00 C+0 HETATM 40 C UNK 0 4.554 1.171 -0.975 0.00 0.00 C+0 HETATM 41 C UNK 0 4.129 2.364 -1.680 0.00 0.00 C+0 HETATM 42 C UNK 0 4.401 3.623 -1.196 0.00 0.00 C+0 HETATM 43 C UNK 0 4.006 4.771 -1.879 0.00 0.00 C+0 HETATM 44 C UNK 0 3.325 4.667 -3.069 0.00 0.00 C+0 HETATM 45 C UNK 0 3.047 3.426 -3.564 0.00 0.00 C+0 HETATM 46 C UNK 0 3.442 2.287 -2.882 0.00 0.00 C+0 HETATM 47 N UNK 0 4.252 -0.521 0.659 0.00 0.00 N+0 HETATM 48 C UNK 0 4.008 -1.853 0.390 0.00 0.00 C+0 HETATM 49 O UNK 0 4.942 -2.537 -0.173 0.00 0.00 O+0 HETATM 50 H UNK 0 5.138 -5.997 1.801 0.00 0.00 H+0 HETATM 51 H UNK 0 4.405 -5.971 3.448 0.00 0.00 H+0 HETATM 52 H UNK 0 3.371 -6.349 1.967 0.00 0.00 H+0 HETATM 53 H UNK 0 3.214 -4.092 3.077 0.00 0.00 H+0 HETATM 54 H UNK 0 5.446 -3.820 3.528 0.00 0.00 H+0 HETATM 55 H UNK 0 6.041 -3.837 1.880 0.00 0.00 H+0 HETATM 56 H UNK 0 5.042 -2.450 2.515 0.00 0.00 H+0 HETATM 57 H UNK 0 3.838 -4.355 0.113 0.00 0.00 H+0 HETATM 58 H UNK 0 2.304 -4.807 0.808 0.00 0.00 H+0 HETATM 59 H UNK 0 2.165 -2.268 1.504 0.00 0.00 H+0 HETATM 60 H UNK 0 2.486 -2.604 -1.437 0.00 0.00 H+0 HETATM 61 H UNK 0 0.336 -3.587 1.183 0.00 0.00 H+0 HETATM 62 H UNK 0 0.200 -5.104 -0.710 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.470 -4.762 -1.723 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.609 -3.195 -1.966 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.922 -4.709 -2.583 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.661 -4.969 0.438 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.258 -5.360 1.496 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.640 -6.437 0.122 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.946 -3.484 1.577 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.310 -0.363 -0.865 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.662 -2.530 -0.991 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.754 -1.829 0.200 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.327 0.032 -1.193 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.632 -1.986 -1.300 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.411 -1.290 -2.974 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.496 -2.747 -2.460 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.959 -0.920 -2.707 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.939 0.625 -2.972 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.388 -0.924 -3.737 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.567 0.254 0.830 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.083 3.562 0.892 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.564 2.472 -1.519 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.655 4.060 -1.346 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.972 4.456 -1.139 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.029 5.454 0.421 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.946 4.698 1.748 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.778 5.862 0.663 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.411 3.048 1.502 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.492 3.648 0.255 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.624 2.132 -0.073 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.303 1.667 -1.336 0.00 0.00 H+0 HETATM 92 H UNK 0 0.845 1.038 1.452 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.635 2.847 2.640 0.00 0.00 H+0 HETATM 94 H UNK 0 0.966 2.474 3.278 0.00 0.00 H+0 HETATM 95 H UNK 0 0.218 4.855 1.564 0.00 0.00 H+0 HETATM 96 H UNK 0 1.119 4.763 3.109 0.00 0.00 H+0 HETATM 97 H UNK 0 3.047 4.431 1.938 0.00 0.00 H+0 HETATM 98 H UNK 0 2.111 4.499 0.358 0.00 0.00 H+0 HETATM 99 H UNK 0 2.636 0.362 -0.420 0.00 0.00 H+0 HETATM 100 H UNK 0 5.558 1.331 -0.505 0.00 0.00 H+0 HETATM 101 H UNK 0 4.739 0.362 -1.742 0.00 0.00 H+0 HETATM 102 H UNK 0 4.932 3.765 -0.266 0.00 0.00 H+0 HETATM 103 H UNK 0 4.209 5.769 -1.518 0.00 0.00 H+0 HETATM 104 H UNK 0 3.011 5.573 -3.613 0.00 0.00 H+0 HETATM 105 H UNK 0 2.510 3.343 -4.503 0.00 0.00 H+0 HETATM 106 H UNK 0 3.229 1.305 -3.259 0.00 0.00 H+0 HETATM 107 H UNK 0 5.006 -0.249 1.329 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 4 53 CONECT 3 2 54 55 56 CONECT 4 2 5 57 58 CONECT 5 4 6 48 59 CONECT 6 5 7 60 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 61 CONECT 10 9 11 12 62 CONECT 11 10 63 64 65 CONECT 12 10 66 67 68 CONECT 13 9 14 69 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 70 CONECT 17 16 18 71 72 CONECT 18 17 19 20 73 CONECT 19 18 74 75 76 CONECT 20 18 77 78 79 CONECT 21 16 22 80 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 29 81 CONECT 25 24 26 82 83 CONECT 26 25 27 28 84 CONECT 27 26 85 86 87 CONECT 28 26 88 89 90 CONECT 29 24 30 91 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 36 92 CONECT 33 32 34 93 94 CONECT 34 33 35 95 96 CONECT 35 34 36 97 98 CONECT 36 35 37 32 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 47 99 CONECT 40 39 41 100 101 CONECT 41 40 42 46 CONECT 42 41 43 102 CONECT 43 42 44 103 CONECT 44 43 45 104 CONECT 45 44 46 105 CONECT 46 45 41 106 CONECT 47 39 48 107 CONECT 48 47 49 5 CONECT 49 48 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 3 CONECT 55 3 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 5 CONECT 60 6 CONECT 61 9 CONECT 62 10 CONECT 63 11 CONECT 64 11 CONECT 65 11 CONECT 66 12 CONECT 67 12 CONECT 68 12 CONECT 69 13 CONECT 70 16 CONECT 71 17 CONECT 72 17 CONECT 73 18 CONECT 74 19 CONECT 75 19 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 20 CONECT 80 21 CONECT 81 24 CONECT 82 25 CONECT 83 25 CONECT 84 26 CONECT 85 27 CONECT 86 27 CONECT 87 27 CONECT 88 28 CONECT 89 28 CONECT 90 28 CONECT 91 29 CONECT 92 32 CONECT 93 33 CONECT 94 33 CONECT 95 34 CONECT 96 34 CONECT 97 35 CONECT 98 35 CONECT 99 39 CONECT 100 40 CONECT 101 40 CONECT 102 42 CONECT 103 43 CONECT 104 44 CONECT 105 45 CONECT 106 46 CONECT 107 47 MASTER 0 0 0 0 0 0 0 0 107 0 218 0 END SMILES for NP0003986 (Phepropeptin A)[H]N1C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0003986 (Phepropeptin A)InChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t26-,27-,28+,29+,30-,31-/m0/s1 3D Structure for NP0003986 (Phepropeptin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H58N6O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 682.9070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 682.44178 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R,9S,12S,15R,20aS)-15-benzyl-3,6,12-tris(2-methylpropyl)-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6R,9S,12S,15R,20aS)-15-benzyl-9-isopropyl-3,6,12-tris(2-methylpropyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t26-,27-,28+,29+,30-,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QVOWLQGIVUTHGK-ZAFXZDQFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic heteropolycyclic 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 | NPA000976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9214884 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11039712 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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