Showing NP-Card for Phepropeptin B (NP0003987)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003987 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phepropeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Phepropeptin B is found in Streptomyces sp. and Streptomyces sp. MK600-cF7. 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)-3,15-dibenzyl-1,4,7,10,13-pentahydroxy-6,12-bis(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 NP0003987 (Phepropeptin B)Mrv1652307012117493D 108111 0 0 0 0 999 V2000 -3.7643 2.9648 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 3.3260 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7722 4.7301 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.2851 0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3928 1.9320 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7661 1.3902 -0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 1.6881 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.7743 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 2.9782 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2734 3.2376 -2.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9016 4.5875 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.2244 -3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 3.1949 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 2.6431 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 3.1796 2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 1.5726 0.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 2.0216 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8216 2.8188 1.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3859 4.1892 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 2.9622 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 0.6977 1.8527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -0.5879 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -0.7607 2.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -1.7772 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8335 -1.9177 -0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4886 -3.1140 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -3.0645 -1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -4.1832 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -5.4242 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -5.4828 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -4.3605 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.8380 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -2.7015 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -3.4302 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -2.7430 2.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1740 -4.1895 2.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0614 -4.1207 4.0481 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1703 -2.6184 4.2751 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0982 -2.0808 2.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -1.1987 2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -0.0663 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.3600 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3064 -2.7025 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0248 -3.0397 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -3.5798 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -3.9332 -2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 -3.7713 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0488 -3.2381 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -2.8790 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -0.3522 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 1.0358 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 1.5556 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 3.6406 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 1.9043 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 3.1039 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 2.6720 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 5.4428 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 5.0664 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 4.7292 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 3.4583 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 4.1221 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 2.1021 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.6779 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 3.7511 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 2.4619 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.5821 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.0602 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 5.2871 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 3.7891 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.1759 -3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 3.7037 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 3.9150 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.8765 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 2.6520 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.1563 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 2.2495 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 4.3109 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.5891 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 4.9343 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 2.0268 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 3.3508 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 3.7272 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.0943 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -2.6932 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -2.0611 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.0217 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.1219 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -4.1512 -3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -6.2984 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -6.4721 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.4782 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.2146 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.4403 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -4.7287 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -4.7249 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -4.5990 4.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -4.5522 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.4183 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -2.2670 4.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.2942 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -2.6581 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -3.5080 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 -3.7304 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -4.3581 -3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -4.0547 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 -3.1049 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -2.4782 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -0.6580 0.2195 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 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 5 1 0 0 0 0 31 26 1 0 0 0 0 39 35 1 0 0 0 0 49 44 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 1 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 1 0 0 0 6 63 1 0 0 0 0 9 64 1 6 0 0 0 10 65 1 6 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 16 73 1 6 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 76 1 1 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 21 83 1 0 0 0 0 24 84 1 1 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 35 93 1 1 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 37 97 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 42100 1 6 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 49107 1 0 0 0 0 50108 1 0 0 0 0 M END 3D MOL for NP0003987 (Phepropeptin B)RDKit 3D 108111 0 0 0 0 0 0 0 0999 V2000 -3.7643 2.9648 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 3.3260 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7722 4.7301 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.2851 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 1.9320 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7661 1.3902 -0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 1.6881 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.7743 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 2.9782 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2734 3.2376 -2.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9016 4.5875 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.2244 -3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 3.1949 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 2.6431 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 3.1796 2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 1.5726 0.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 2.0216 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 2.8188 1.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3859 4.1892 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 2.9622 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 0.6977 1.8527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -0.5879 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -0.7607 2.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -1.7772 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8335 -1.9177 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 -3.1140 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -3.0645 -1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -4.1832 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -5.4242 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -5.4828 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -4.3605 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.8380 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -2.7015 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -3.4302 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -2.7430 2.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1740 -4.1895 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -4.1207 4.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.6184 4.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -2.0808 2.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -1.1987 2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -0.0663 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.3600 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3064 -2.7025 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -3.0397 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -3.5798 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -3.9332 -2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 -3.7713 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0488 -3.2381 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -2.8790 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -0.3522 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 1.0358 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 1.5556 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 3.6406 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 1.9043 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 3.1039 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 2.6720 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 5.4428 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 5.0664 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 4.7292 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 3.4583 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 4.1221 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 2.1021 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.6779 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 3.7511 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 2.4619 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.5821 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.0602 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 5.2871 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 3.7891 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.1759 -3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 3.7037 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 3.9150 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.8765 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 2.6520 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.1563 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 2.2495 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 4.3109 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.5891 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 4.9343 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 2.0268 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 3.3508 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 3.7272 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.0943 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -2.6932 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -2.0611 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.0217 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.1219 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -4.1512 -3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -6.2984 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -6.4721 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.4782 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.2146 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.4403 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -4.7287 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -4.7249 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -4.5990 4.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -4.5522 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.4183 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -2.2670 4.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.2942 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -2.6581 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -3.5080 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 -3.7304 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -4.3581 -3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -4.0547 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 -3.1049 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -2.4782 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -0.6580 0.2195 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 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 24 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 42 50 1 0 50 51 1 0 51 52 2 0 51 5 1 0 31 26 1 0 39 35 1 0 49 44 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 1 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 1 6 63 1 0 9 64 1 6 10 65 1 6 11 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 16 73 1 6 17 74 1 0 17 75 1 0 18 76 1 1 19 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 24 84 1 1 25 85 1 0 25 86 1 0 27 87 1 0 28 88 1 0 29 89 1 0 30 90 1 0 31 91 1 0 32 92 1 0 35 93 1 1 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 42100 1 6 43101 1 0 43102 1 0 45103 1 0 46104 1 0 47105 1 0 48106 1 0 49107 1 0 50108 1 0 M END 3D SDF for NP0003987 (Phepropeptin B)Mrv1652307012117493D 108111 0 0 0 0 999 V2000 -3.7643 2.9648 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 3.3260 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7722 4.7301 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.2851 0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3928 1.9320 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7661 1.3902 -0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 1.6881 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.7743 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 2.9782 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2734 3.2376 -2.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9016 4.5875 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.2244 -3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 3.1949 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 2.6431 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 3.1796 2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 1.5726 0.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 2.0216 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8216 2.8188 1.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3859 4.1892 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 2.9622 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 0.6977 1.8527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -0.5879 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -0.7607 2.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -1.7772 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8335 -1.9177 -0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4886 -3.1140 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -3.0645 -1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -4.1832 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -5.4242 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -5.4828 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -4.3605 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.8380 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -2.7015 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -3.4302 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -2.7430 2.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1740 -4.1895 2.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0614 -4.1207 4.0481 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1703 -2.6184 4.2751 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0982 -2.0808 2.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -1.1987 2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -0.0663 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.3600 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3064 -2.7025 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0248 -3.0397 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -3.5798 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -3.9332 -2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 -3.7713 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0488 -3.2381 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -2.8790 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -0.3522 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 1.0358 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 1.5556 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 3.6406 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 1.9043 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 3.1039 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 2.6720 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 5.4428 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 5.0664 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 4.7292 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 3.4583 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 4.1221 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 2.1021 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.6779 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 3.7511 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 2.4619 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.5821 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.0602 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 5.2871 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 3.7891 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.1759 -3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 3.7037 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 3.9150 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.8765 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 2.6520 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.1563 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 2.2495 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 4.3109 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.5891 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 4.9343 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 2.0268 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 3.3508 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 3.7272 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.0943 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -2.6932 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -2.0611 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.0217 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.1219 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -4.1512 -3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -6.2984 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -6.4721 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.4782 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.2146 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.4403 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -4.7287 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -4.7249 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -4.5990 4.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -4.5522 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.4183 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -2.2670 4.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.2942 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -2.6581 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -3.5080 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 -3.7304 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -4.3581 -3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -4.0547 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 -3.1049 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -2.4782 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -0.6580 0.2195 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 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 5 1 0 0 0 0 31 26 1 0 0 0 0 39 35 1 0 0 0 0 49 44 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 1 0 0 0 3 57 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 60 1 0 0 0 0 4 61 1 0 0 0 0 5 62 1 1 0 0 0 6 63 1 0 0 0 0 9 64 1 6 0 0 0 10 65 1 6 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 16 73 1 6 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 76 1 1 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 21 83 1 0 0 0 0 24 84 1 1 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 35 93 1 1 0 0 0 36 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 37 97 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 42100 1 6 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 49107 1 0 0 0 0 50108 1 0 0 0 0 M END > <DATABASE_ID> NP0003987 > <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])C1=C([H])C([H])=C([H])C([H])=C1[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/C40H56N6O6/c1-24(2)20-29-35(47)44-32(23-28-16-11-8-12-17-28)40(52)46-19-13-18-33(46)38(50)42-31(22-27-14-9-7-10-15-27)36(48)41-30(21-25(3)4)37(49)45-34(26(5)6)39(51)43-29/h7-12,14-17,24-26,29-34H,13,18-23H2,1-6H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t29-,30+,31-,32+,33-,34-/m0/s1 > <INCHI_KEY> WPYOCTODIOSRQG-WOXDTIJASA-N > <FORMULA> C40H56N6O6 > <MOLECULAR_WEIGHT> 716.924 > <EXACT_MASS> 716.426133547 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 78.25503468177057 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R,9S,12S,15R,20aS)-3,15-dibenzyl-6,12-bis(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> 3.17 > <JCHEM_LOGP> 3.7619198629999993 > <ALOGPS_LOGS> -4.70 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.020057089002744 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.557430384714612 > <JCHEM_PKA_STRONGEST_BASIC> -2.8158175496765225 > <JCHEM_POLAR_SURFACE_AREA> 165.81 > <JCHEM_REFRACTIVITY> 197.05429999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.43e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R,9S,12S,15R,20aS)-3,15-dibenzyl-9-isopropyl-6,12-bis(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 NP0003987 (Phepropeptin B)RDKit 3D 108111 0 0 0 0 0 0 0 0999 V2000 -3.7643 2.9648 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 3.3260 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7722 4.7301 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.2851 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 1.9320 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7661 1.3902 -0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 1.6881 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 0.7743 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 2.9782 -1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2734 3.2376 -2.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9016 4.5875 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.2244 -3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 3.1949 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 2.6431 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 3.1796 2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 1.5726 0.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9658 2.0216 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 2.8188 1.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3859 4.1892 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 2.9622 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 0.6977 1.8527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -0.5879 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -0.7607 2.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -1.7772 1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8335 -1.9177 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 -3.1140 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -3.0645 -1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -4.1832 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -5.4242 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -5.4828 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -4.3605 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -1.8380 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -2.7015 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -3.4302 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -2.7430 2.4497 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1740 -4.1895 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -4.1207 4.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.6184 4.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -2.0808 2.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -1.1987 2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -0.0663 2.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.3600 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3064 -2.7025 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -3.0397 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -3.5798 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -3.9332 -2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 -3.7713 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0488 -3.2381 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -2.8790 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -0.3522 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 1.0358 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 1.5556 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 3.6406 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 1.9043 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 3.1039 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 2.6720 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 5.4428 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 5.0664 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 4.7292 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 3.4583 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 4.1221 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 2.1021 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.6779 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 3.7511 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 2.4619 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 4.5821 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.0602 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 5.2871 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 3.7891 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.1759 -3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 3.7037 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 3.9150 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.8765 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 2.6520 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.1563 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 2.2495 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 4.3109 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.5891 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 4.9343 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 2.0268 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 3.3508 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 3.7272 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.0943 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -2.6932 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -2.0611 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.0217 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.1219 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -4.1512 -3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -6.2984 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -6.4721 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.4782 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.2146 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.4403 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -4.7287 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -4.7249 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -4.5990 4.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -4.5522 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.4183 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -2.2670 4.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -1.2942 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -2.6581 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -3.5080 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 -3.7304 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -4.3581 -3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -4.0547 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 -3.1049 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -2.4782 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -0.6580 0.2195 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 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 24 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 42 50 1 0 50 51 1 0 51 52 2 0 51 5 1 0 31 26 1 0 39 35 1 0 49 44 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 1 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 1 6 63 1 0 9 64 1 6 10 65 1 6 11 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 16 73 1 6 17 74 1 0 17 75 1 0 18 76 1 1 19 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 24 84 1 1 25 85 1 0 25 86 1 0 27 87 1 0 28 88 1 0 29 89 1 0 30 90 1 0 31 91 1 0 32 92 1 0 35 93 1 1 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 42100 1 6 43101 1 0 43102 1 0 45103 1 0 46104 1 0 47105 1 0 48106 1 0 49107 1 0 50108 1 0 M END PDB for NP0003987 (Phepropeptin B)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 -3.764 2.965 -2.218 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.154 3.326 -0.824 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.772 4.730 -0.874 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.058 3.285 0.175 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.393 1.932 0.356 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.766 1.390 -0.791 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.461 1.688 -1.282 0.00 0.00 C+0 HETATM 8 O UNK 0 0.194 0.774 -1.903 0.00 0.00 O+0 HETATM 9 C UNK 0 0.214 2.978 -1.139 0.00 0.00 C+0 HETATM 10 C UNK 0 1.273 3.238 -2.174 0.00 0.00 C+0 HETATM 11 C UNK 0 1.902 4.588 -1.937 0.00 0.00 C+0 HETATM 12 C UNK 0 0.704 3.224 -3.580 0.00 0.00 C+0 HETATM 13 N UNK 0 0.625 3.195 0.209 0.00 0.00 N+0 HETATM 14 C UNK 0 1.680 2.643 0.950 0.00 0.00 C+0 HETATM 15 O UNK 0 1.850 3.180 2.113 0.00 0.00 O+0 HETATM 16 C UNK 0 2.613 1.573 0.648 0.00 0.00 C+0 HETATM 17 C UNK 0 3.966 2.022 0.252 0.00 0.00 C+0 HETATM 18 C UNK 0 4.822 2.819 1.133 0.00 0.00 C+0 HETATM 19 C UNK 0 4.386 4.189 1.546 0.00 0.00 C+0 HETATM 20 C UNK 0 6.230 2.962 0.494 0.00 0.00 C+0 HETATM 21 N UNK 0 2.678 0.698 1.853 0.00 0.00 N+0 HETATM 22 C UNK 0 3.191 -0.588 1.913 0.00 0.00 C+0 HETATM 23 O UNK 0 4.109 -0.761 2.820 0.00 0.00 O+0 HETATM 24 C UNK 0 2.843 -1.777 1.101 0.00 0.00 C+0 HETATM 25 C UNK 0 3.833 -1.918 -0.070 0.00 0.00 C+0 HETATM 26 C UNK 0 3.489 -3.114 -0.879 0.00 0.00 C+0 HETATM 27 C UNK 0 2.618 -3.064 -1.955 0.00 0.00 C+0 HETATM 28 C UNK 0 2.324 -4.183 -2.668 0.00 0.00 C+0 HETATM 29 C UNK 0 2.872 -5.424 -2.363 0.00 0.00 C+0 HETATM 30 C UNK 0 3.738 -5.483 -1.297 0.00 0.00 C+0 HETATM 31 C UNK 0 4.041 -4.361 -0.571 0.00 0.00 C+0 HETATM 32 N UNK 0 1.521 -1.838 0.595 0.00 0.00 N+0 HETATM 33 C UNK 0 0.461 -2.701 1.060 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.162 -3.430 0.217 0.00 0.00 O+0 HETATM 35 C UNK 0 0.110 -2.743 2.450 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.174 -4.189 2.842 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.061 -4.121 4.048 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.170 -2.618 4.275 0.00 0.00 C+0 HETATM 39 N UNK 0 -1.098 -2.081 2.892 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.926 -1.199 2.208 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.170 -0.066 2.778 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.589 -1.360 0.893 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.306 -2.703 0.919 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.025 -3.040 -0.313 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.365 -3.580 -1.408 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.020 -3.933 -2.557 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.376 -3.771 -2.690 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.049 -3.238 -1.618 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.388 -2.879 -0.450 0.00 0.00 C+0 HETATM 50 N UNK 0 -3.589 -0.352 0.638 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.483 1.036 0.874 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.416 1.556 1.598 0.00 0.00 O+0 HETATM 53 H UNK 0 -4.326 3.641 -2.937 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.048 1.904 -2.414 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.676 3.104 -2.368 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.990 2.672 -0.447 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.102 5.443 -1.376 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.847 5.066 0.201 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.775 4.729 -1.300 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.563 3.458 1.186 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.341 4.122 0.117 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.669 2.102 1.213 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.305 0.678 -1.365 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.598 3.751 -1.428 0.00 0.00 H+0 HETATM 65 H UNK 0 2.042 2.462 -2.111 0.00 0.00 H+0 HETATM 66 H UNK 0 2.978 4.582 -1.764 0.00 0.00 H+0 HETATM 67 H UNK 0 1.413 5.060 -1.034 0.00 0.00 H+0 HETATM 68 H UNK 0 1.612 5.287 -2.773 0.00 0.00 H+0 HETATM 69 H UNK 0 1.416 3.789 -4.214 0.00 0.00 H+0 HETATM 70 H UNK 0 0.718 2.176 -3.967 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.269 3.704 -3.679 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.023 3.915 0.733 0.00 0.00 H+0 HETATM 73 H UNK 0 2.204 0.877 -0.148 0.00 0.00 H+0 HETATM 74 H UNK 0 3.838 2.652 -0.702 0.00 0.00 H+0 HETATM 75 H UNK 0 4.576 1.156 -0.174 0.00 0.00 H+0 HETATM 76 H UNK 0 4.982 2.249 2.116 0.00 0.00 H+0 HETATM 77 H UNK 0 4.148 4.311 2.616 0.00 0.00 H+0 HETATM 78 H UNK 0 3.637 4.589 0.837 0.00 0.00 H+0 HETATM 79 H UNK 0 5.256 4.934 1.402 0.00 0.00 H+0 HETATM 80 H UNK 0 6.548 2.027 0.033 0.00 0.00 H+0 HETATM 81 H UNK 0 6.898 3.351 1.292 0.00 0.00 H+0 HETATM 82 H UNK 0 6.119 3.727 -0.302 0.00 0.00 H+0 HETATM 83 H UNK 0 2.298 1.094 2.768 0.00 0.00 H+0 HETATM 84 H UNK 0 3.111 -2.693 1.722 0.00 0.00 H+0 HETATM 85 H UNK 0 4.858 -2.061 0.302 0.00 0.00 H+0 HETATM 86 H UNK 0 3.684 -1.022 -0.692 0.00 0.00 H+0 HETATM 87 H UNK 0 2.171 -2.122 -2.227 0.00 0.00 H+0 HETATM 88 H UNK 0 1.631 -4.151 -3.526 0.00 0.00 H+0 HETATM 89 H UNK 0 2.614 -6.298 -2.958 0.00 0.00 H+0 HETATM 90 H UNK 0 4.156 -6.472 -1.077 0.00 0.00 H+0 HETATM 91 H UNK 0 4.733 -4.478 0.263 0.00 0.00 H+0 HETATM 92 H UNK 0 1.232 -1.215 -0.222 0.00 0.00 H+0 HETATM 93 H UNK 0 0.979 -2.440 3.089 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.667 -4.729 1.985 0.00 0.00 H+0 HETATM 95 H UNK 0 0.754 -4.725 3.090 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.617 -4.599 4.938 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.071 -4.552 3.804 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.098 -2.418 4.786 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.290 -2.267 4.851 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.882 -1.294 0.046 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.082 -2.658 1.765 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.631 -3.508 1.255 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.301 -3.730 -1.361 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.479 -4.358 -3.410 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.907 -4.055 -3.613 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.116 -3.105 -1.706 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.948 -2.478 0.379 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.537 -0.658 0.220 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 4 56 CONECT 3 2 57 58 59 CONECT 4 2 5 60 61 CONECT 5 4 6 51 62 CONECT 6 5 7 63 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 64 CONECT 10 9 11 12 65 CONECT 11 10 66 67 68 CONECT 12 10 69 70 71 CONECT 13 9 14 72 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 73 CONECT 17 16 18 74 75 CONECT 18 17 19 20 76 CONECT 19 18 77 78 79 CONECT 20 18 80 81 82 CONECT 21 16 22 83 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 32 84 CONECT 25 24 26 85 86 CONECT 26 25 27 31 CONECT 27 26 28 87 CONECT 28 27 29 88 CONECT 29 28 30 89 CONECT 30 29 31 90 CONECT 31 30 26 91 CONECT 32 24 33 92 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 93 CONECT 36 35 37 94 95 CONECT 37 36 38 96 97 CONECT 38 37 39 98 99 CONECT 39 38 40 35 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 100 CONECT 43 42 44 101 102 CONECT 44 43 45 49 CONECT 45 44 46 103 CONECT 46 45 47 104 CONECT 47 46 48 105 CONECT 48 47 49 106 CONECT 49 48 44 107 CONECT 50 42 51 108 CONECT 51 50 52 5 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 5 CONECT 63 6 CONECT 64 9 CONECT 65 10 CONECT 66 11 CONECT 67 11 CONECT 68 11 CONECT 69 12 CONECT 70 12 CONECT 71 12 CONECT 72 13 CONECT 73 16 CONECT 74 17 CONECT 75 17 CONECT 76 18 CONECT 77 19 CONECT 78 19 CONECT 79 19 CONECT 80 20 CONECT 81 20 CONECT 82 20 CONECT 83 21 CONECT 84 24 CONECT 85 25 CONECT 86 25 CONECT 87 27 CONECT 88 28 CONECT 89 29 CONECT 90 30 CONECT 91 31 CONECT 92 32 CONECT 93 35 CONECT 94 36 CONECT 95 36 CONECT 96 37 CONECT 97 37 CONECT 98 38 CONECT 99 38 CONECT 100 42 CONECT 101 43 CONECT 102 43 CONECT 103 45 CONECT 104 46 CONECT 105 47 CONECT 106 48 CONECT 107 49 CONECT 108 50 MASTER 0 0 0 0 0 0 0 0 108 0 222 0 END SMILES for NP0003987 (Phepropeptin B)[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])C1=C([H])C([H])=C([H])C([H])=C1[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 NP0003987 (Phepropeptin B)InChI=1S/C40H56N6O6/c1-24(2)20-29-35(47)44-32(23-28-16-11-8-12-17-28)40(52)46-19-13-18-33(46)38(50)42-31(22-27-14-9-7-10-15-27)36(48)41-30(21-25(3)4)37(49)45-34(26(5)6)39(51)43-29/h7-12,14-17,24-26,29-34H,13,18-23H2,1-6H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t29-,30+,31-,32+,33-,34-/m0/s1 3D Structure for NP0003987 (Phepropeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H56N6O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.9240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.42613 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R,9S,12S,15R,20aS)-3,15-dibenzyl-6,12-bis(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)-3,15-dibenzyl-9-isopropyl-6,12-bis(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](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H56N6O6/c1-24(2)20-29-35(47)44-32(23-28-16-11-8-12-17-28)40(52)46-19-13-18-33(46)38(50)42-31(22-27-14-9-7-10-15-27)36(48)41-30(21-25(3)4)37(49)45-34(26(5)6)39(51)43-29/h7-12,14-17,24-26,29-34H,13,18-23H2,1-6H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t29-,30+,31-,32+,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WPYOCTODIOSRQG-WOXDTIJASA-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 | NPA010605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9040729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10865444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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