Showing NP-Card for Phepropeptin C (NP0003988)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:31:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003988 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phepropeptin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Phepropeptin C 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,20aR)-15-benzyl-9-(butan-2-yl)-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-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 NP0003988 (Phepropeptin C)Mrv1652307012117493D 110112 0 0 0 0 999 V2000 -1.6881 5.1623 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 4.7369 2.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1975 4.2858 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6006 5.3537 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 2.9204 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1127 2.7224 1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 2.5074 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 3.4746 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 1.4068 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3147 1.3514 -1.8864 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6691 2.5503 -2.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1050 3.8481 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 2.2008 -4.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 0.1154 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.8948 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.1715 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.7664 -1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6649 -3.2251 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0675 -3.6107 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1782 -5.1329 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -2.9786 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.5109 -1.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -2.3755 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -1.9960 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -3.6433 -1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6628 -4.1026 -2.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1921 -5.1718 -1.3182 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2278 -5.1992 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8569 -3.7492 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.7891 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -3.1239 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -1.4542 0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6238 -1.5804 2.0043 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6385 -2.5701 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -3.8759 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -4.7897 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -4.4434 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.1440 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -2.2038 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.8997 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 0.4008 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.5105 -1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.6955 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5928 1.9125 0.2157 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0325 3.1530 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6333 4.4096 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 3.3063 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 1.7061 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.9887 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 1.4283 2.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 6.2509 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 5.1352 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 4.5742 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 5.6013 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.9187 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 4.1861 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 4.9970 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 5.5166 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 6.2634 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 2.6672 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 2.7714 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 1.5693 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 0.5247 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.1604 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 2.6358 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 3.7176 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 4.2666 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 4.5898 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 1.3962 -4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 3.1135 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 1.7946 -4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -0.0585 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -1.4968 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -3.7084 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -3.6851 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -3.4157 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -5.6530 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -5.5042 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -5.4094 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -2.7856 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -2.1083 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -3.7051 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.5052 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -4.4945 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.2560 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -4.5472 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -4.9379 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -6.1368 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -5.5769 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -5.7128 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.7440 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.6375 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -1.9272 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -4.2077 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -5.8132 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -5.1830 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -2.8913 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -1.1954 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -1.5932 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 2.4858 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.9995 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.8884 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 3.1512 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 4.9348 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 4.1823 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 5.0978 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 2.4494 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 3.6937 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 4.1473 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 1.4639 2.1511 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 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 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 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 5 1 0 0 0 0 29 25 1 0 0 0 0 39 34 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 6 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 6 0 0 0 6 61 1 0 0 0 0 9 62 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 6 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 13 70 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 17 73 1 6 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 6 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 21 81 1 0 0 0 0 21 82 1 0 0 0 0 22 83 1 0 0 0 0 25 84 1 1 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 0 0 0 0 27 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 32 91 1 1 0 0 0 33 92 1 0 0 0 0 33 93 1 0 0 0 0 35 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 43100 1 6 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 1 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 48110 1 0 0 0 0 M END 3D MOL for NP0003988 (Phepropeptin C)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -1.6881 5.1623 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 4.7369 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 4.2858 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6006 5.3537 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 2.9204 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1127 2.7224 1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 2.5074 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 3.4746 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 1.4068 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3147 1.3514 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 2.5503 -2.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1050 3.8481 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 2.2008 -4.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 0.1154 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.8948 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.1715 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.7664 -1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6649 -3.2251 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -3.6107 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1782 -5.1329 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -2.9786 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.5109 -1.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -2.3755 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -1.9960 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -3.6433 -1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6628 -4.1026 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -5.1718 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -5.1992 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -3.7492 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.7891 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -3.1239 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -1.4542 0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6238 -1.5804 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -2.5701 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -3.8759 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -4.7897 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -4.4434 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.1440 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -2.2038 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.8997 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 0.4008 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.5105 -1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.6955 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5928 1.9125 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 3.1530 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6333 4.4096 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 3.3063 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 1.7061 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.9887 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 1.4283 2.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 6.2509 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 5.1352 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 4.5742 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 5.6013 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.9187 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 4.1861 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 4.9970 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 5.5166 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 6.2634 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 2.6672 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 2.7714 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 1.5693 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 0.5247 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.1604 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 2.6358 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 3.7176 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 4.2666 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 4.5898 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 1.3962 -4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 3.1135 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 1.7946 -4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -0.0585 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -1.4968 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -3.7084 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -3.6851 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -3.4157 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -5.6530 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -5.5042 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -5.4094 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -2.7856 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -2.1083 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -3.7051 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.5052 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -4.4945 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.2560 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -4.5472 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -4.9379 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -6.1368 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -5.5769 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -5.7128 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.7440 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.6375 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -1.9272 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -4.2077 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -5.8132 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -5.1830 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -2.8913 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -1.1954 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -1.5932 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 2.4858 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.9995 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.8884 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 3.1512 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 4.9348 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 4.1823 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 5.0978 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 2.4494 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 3.6937 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 4.1473 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 1.4639 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 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 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 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 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 32 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 43 48 1 0 48 49 1 0 49 50 2 0 49 5 1 0 29 25 1 0 39 34 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 6 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 9 62 1 6 10 63 1 0 10 64 1 0 11 65 1 6 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 17 73 1 6 18 74 1 0 18 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 25 84 1 1 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 32 91 1 1 33 92 1 0 33 93 1 0 35 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 43100 1 6 44101 1 0 44102 1 0 45103 1 1 46104 1 0 46105 1 0 46106 1 0 47107 1 0 47108 1 0 47109 1 0 48110 1 0 M END 3D SDF for NP0003988 (Phepropeptin C)Mrv1652307012117493D 110112 0 0 0 0 999 V2000 -1.6881 5.1623 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 4.7369 2.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1975 4.2858 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6006 5.3537 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 2.9204 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1127 2.7224 1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 2.5074 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 3.4746 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 1.4068 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3147 1.3514 -1.8864 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6691 2.5503 -2.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1050 3.8481 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 2.2008 -4.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 0.1154 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.8948 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.1715 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.7664 -1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6649 -3.2251 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0675 -3.6107 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1782 -5.1329 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -2.9786 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.5109 -1.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -2.3755 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -1.9960 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -3.6433 -1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6628 -4.1026 -2.2549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1921 -5.1718 -1.3182 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2278 -5.1992 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8569 -3.7492 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.7891 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -3.1239 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -1.4542 0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6238 -1.5804 2.0043 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6385 -2.5701 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -3.8759 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -4.7897 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -4.4434 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.1440 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -2.2038 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.8997 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 0.4008 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.5105 -1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.6955 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5928 1.9125 0.2157 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0325 3.1530 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6333 4.4096 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 3.3063 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 1.7061 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.9887 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 1.4283 2.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 6.2509 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 5.1352 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 4.5742 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 5.6013 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.9187 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 4.1861 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 4.9970 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 5.5166 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 6.2634 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 2.6672 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 2.7714 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 1.5693 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 0.5247 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.1604 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 2.6358 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 3.7176 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 4.2666 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 4.5898 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 1.3962 -4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 3.1135 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 1.7946 -4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -0.0585 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -1.4968 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -3.7084 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -3.6851 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -3.4157 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -5.6530 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -5.5042 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -5.4094 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -2.7856 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -2.1083 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -3.7051 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.5052 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -4.4945 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.2560 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -4.5472 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -4.9379 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -6.1368 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -5.5769 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -5.7128 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.7440 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.6375 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -1.9272 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -4.2077 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -5.8132 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -5.1830 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -2.8913 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -1.1954 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -1.5932 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 2.4858 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.9995 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.8884 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 3.1512 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 4.9348 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 4.1823 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 5.0978 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 2.4494 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 3.6937 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 4.1473 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 1.4639 2.1511 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 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 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 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 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 5 1 0 0 0 0 29 25 1 0 0 0 0 39 34 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 6 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 5 60 1 6 0 0 0 6 61 1 0 0 0 0 9 62 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 6 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 13 70 1 0 0 0 0 13 71 1 0 0 0 0 14 72 1 0 0 0 0 17 73 1 6 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 6 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 21 81 1 0 0 0 0 21 82 1 0 0 0 0 22 83 1 0 0 0 0 25 84 1 1 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 0 0 0 0 27 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 32 91 1 1 0 0 0 33 92 1 0 0 0 0 33 93 1 0 0 0 0 35 94 1 0 0 0 0 36 95 1 0 0 0 0 37 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 40 99 1 0 0 0 0 43100 1 6 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 45103 1 1 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 48110 1 0 0 0 0 M END > <DATABASE_ID> NP0003988 > <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])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/C38H60N6O6/c1-9-25(8)32-37(49)41-28(19-23(4)5)34(46)42-30(21-26-14-11-10-12-15-26)38(50)44-17-13-16-31(44)36(48)40-27(18-22(2)3)33(45)39-29(20-24(6)7)35(47)43-32/h10-12,14-15,22-25,27-32H,9,13,16-21H2,1-8H3,(H,39,45)(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25-,27-,28-,29+,30+,31+,32-/m0/s1 > <INCHI_KEY> AKQUYKYHJPCGHJ-OMPYVEQSSA-N > <FORMULA> C38H60N6O6 > <MOLECULAR_WEIGHT> 696.934 > <EXACT_MASS> 696.457433676 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 76.3508243613563 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6R,9S,12S,15R,20aR)-15-benzyl-9-[(2S)-butan-2-yl]-3,6,12-tris(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone > <ALOGPS_LOGP> 3.18 > <JCHEM_LOGP> 3.8042723166666668 > <ALOGPS_LOGS> -4.34 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.03097447778341 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.600763669814677 > <JCHEM_PKA_STRONGEST_BASIC> -2.6968225984891454 > <JCHEM_POLAR_SURFACE_AREA> 165.81 > <JCHEM_REFRACTIVITY> 190.7099 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.21e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6R,9S,12S,15R,20aR)-15-benzyl-9-[(2S)-butan-2-yl]-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 NP0003988 (Phepropeptin C)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 -1.6881 5.1623 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 4.7369 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 4.2858 1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6006 5.3537 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 2.9204 0.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1127 2.7224 1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 2.5074 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 3.4746 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 1.4068 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3147 1.3514 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 2.5503 -2.7316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1050 3.8481 -2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 2.2008 -4.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 0.1154 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.8948 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.1715 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.7664 -1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6649 -3.2251 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -3.6107 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1782 -5.1329 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -2.9786 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 -1.5109 -1.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -2.3755 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -1.9960 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -3.6433 -1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6628 -4.1026 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -5.1718 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -5.1992 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -3.7492 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.7891 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -3.1239 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -1.4542 0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6238 -1.5804 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -2.5701 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -3.8759 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -4.7897 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -4.4434 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -3.1440 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 -2.2038 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.8997 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 0.4008 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.5105 -1.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.6955 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5928 1.9125 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 3.1530 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6333 4.4096 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 3.3063 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 1.7061 1.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.9887 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 1.4283 2.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 6.2509 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 5.1352 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 4.5742 3.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 5.6013 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.9187 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 4.1861 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 4.9970 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 5.5166 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 6.2634 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 2.6672 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 2.7714 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 1.5693 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 0.5247 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.1604 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 2.6358 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 3.7176 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 4.2666 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 4.5898 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 1.3962 -4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 3.1135 -4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 1.7946 -4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -0.0585 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -1.4968 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -3.7084 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -3.6851 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -3.4157 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -5.6530 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -5.5042 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -5.4094 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -2.7856 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -2.1083 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -3.7051 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.5052 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -4.4945 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -3.2560 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -4.5472 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -4.9379 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 -6.1368 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -5.5769 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -5.7128 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -0.7440 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.6375 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -1.9272 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -4.2077 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -5.8132 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -5.1830 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -2.8913 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -1.1954 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -1.5932 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 2.4858 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.9995 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 1.8884 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 3.1512 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 4.9348 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 4.1823 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 5.0978 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 2.4494 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 3.6937 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 4.1473 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 1.4639 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 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 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 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 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 32 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 43 48 1 0 48 49 1 0 49 50 2 0 49 5 1 0 29 25 1 0 39 34 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 6 4 57 1 0 4 58 1 0 4 59 1 0 5 60 1 6 6 61 1 0 9 62 1 6 10 63 1 0 10 64 1 0 11 65 1 6 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 17 73 1 6 18 74 1 0 18 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 25 84 1 1 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 32 91 1 1 33 92 1 0 33 93 1 0 35 94 1 0 36 95 1 0 37 96 1 0 38 97 1 0 39 98 1 0 40 99 1 0 43100 1 6 44101 1 0 44102 1 0 45103 1 1 46104 1 0 46105 1 0 46106 1 0 47107 1 0 47108 1 0 47109 1 0 48110 1 0 M END PDB for NP0003988 (Phepropeptin C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.688 5.162 2.849 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.289 4.737 2.454 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.198 4.286 1.016 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.601 5.354 0.036 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.729 2.920 0.749 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.113 2.722 1.073 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.270 2.507 0.365 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.141 3.475 0.448 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.759 1.407 -0.480 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.315 1.351 -1.886 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.669 2.550 -2.732 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.105 3.848 -2.303 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.304 2.201 -4.159 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.650 0.115 0.221 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.719 -0.895 0.071 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.957 -1.172 1.090 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.403 -1.766 -1.080 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.665 -3.225 -0.875 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.067 -3.611 -0.575 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.178 -5.133 -0.396 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.719 -2.979 0.596 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.013 -1.511 -1.446 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.076 -2.376 -1.986 0.00 0.00 C+0 HETATM 24 O UNK 0 0.451 -1.996 -3.116 0.00 0.00 O+0 HETATM 25 C UNK 0 0.423 -3.643 -1.505 0.00 0.00 C+0 HETATM 26 C UNK 0 1.663 -4.103 -2.255 0.00 0.00 C+0 HETATM 27 C UNK 0 2.192 -5.172 -1.318 0.00 0.00 C+0 HETATM 28 C UNK 0 1.228 -5.199 -0.153 0.00 0.00 C+0 HETATM 29 N UNK 0 0.857 -3.749 -0.138 0.00 0.00 N+0 HETATM 30 C UNK 0 0.891 -2.789 0.872 0.00 0.00 C+0 HETATM 31 O UNK 0 0.278 -3.124 1.966 0.00 0.00 O+0 HETATM 32 C UNK 0 1.485 -1.454 0.970 0.00 0.00 C+0 HETATM 33 C UNK 0 2.624 -1.580 2.004 0.00 0.00 C+0 HETATM 34 C UNK 0 3.639 -2.570 1.585 0.00 0.00 C+0 HETATM 35 C UNK 0 3.537 -3.876 2.009 0.00 0.00 C+0 HETATM 36 C UNK 0 4.492 -4.790 1.606 0.00 0.00 C+0 HETATM 37 C UNK 0 5.545 -4.443 0.795 0.00 0.00 C+0 HETATM 38 C UNK 0 5.659 -3.144 0.364 0.00 0.00 C+0 HETATM 39 C UNK 0 4.703 -2.204 0.760 0.00 0.00 C+0 HETATM 40 N UNK 0 2.084 -0.900 -0.193 0.00 0.00 N+0 HETATM 41 C UNK 0 1.975 0.401 -0.708 0.00 0.00 C+0 HETATM 42 O UNK 0 1.720 0.510 -1.961 0.00 0.00 O+0 HETATM 43 C UNK 0 2.120 1.696 0.016 0.00 0.00 C+0 HETATM 44 C UNK 0 3.593 1.913 0.216 0.00 0.00 C+0 HETATM 45 C UNK 0 4.032 3.153 0.879 0.00 0.00 C+0 HETATM 46 C UNK 0 3.633 4.410 0.143 0.00 0.00 C+0 HETATM 47 C UNK 0 3.722 3.306 2.328 0.00 0.00 C+0 HETATM 48 N UNK 0 1.456 1.706 1.275 0.00 0.00 N+0 HETATM 49 C UNK 0 0.105 1.989 1.566 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.454 1.428 2.582 0.00 0.00 O+0 HETATM 51 H UNK 0 -1.708 6.251 3.164 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.401 5.135 1.995 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.003 4.574 3.724 0.00 0.00 H+0 HETATM 54 H UNK 0 0.374 5.601 2.662 0.00 0.00 H+0 HETATM 55 H UNK 0 0.100 3.919 3.118 0.00 0.00 H+0 HETATM 56 H UNK 0 0.919 4.186 0.847 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.261 4.997 -0.973 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.690 5.517 0.083 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.001 6.263 0.240 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.569 2.667 -0.307 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.227 2.771 2.153 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.901 1.569 -0.562 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.926 0.525 -2.395 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.247 1.160 -1.962 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.800 2.636 -2.652 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.314 3.718 -1.540 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.551 4.267 -3.191 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.859 4.590 -2.001 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.531 1.396 -4.218 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.905 3.114 -4.658 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.207 1.795 -4.656 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.398 -0.059 0.973 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.987 -1.497 -1.990 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.002 -3.708 -0.123 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.472 -3.685 -1.903 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.734 -3.416 -1.470 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.960 -5.653 -1.370 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.520 -5.504 0.406 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.217 -5.409 -0.124 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.101 -2.786 1.470 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.335 -2.108 0.254 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.511 -3.705 0.971 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.702 -0.505 -1.265 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.299 -4.495 -1.643 0.00 0.00 H+0 HETATM 85 H UNK 0 2.350 -3.256 -2.398 0.00 0.00 H+0 HETATM 86 H UNK 0 1.349 -4.547 -3.230 0.00 0.00 H+0 HETATM 87 H UNK 0 3.207 -4.938 -0.967 0.00 0.00 H+0 HETATM 88 H UNK 0 2.186 -6.137 -1.875 0.00 0.00 H+0 HETATM 89 H UNK 0 1.601 -5.577 0.772 0.00 0.00 H+0 HETATM 90 H UNK 0 0.311 -5.713 -0.522 0.00 0.00 H+0 HETATM 91 H UNK 0 0.727 -0.744 1.413 0.00 0.00 H+0 HETATM 92 H UNK 0 3.108 -0.638 2.227 0.00 0.00 H+0 HETATM 93 H UNK 0 2.181 -1.927 2.987 0.00 0.00 H+0 HETATM 94 H UNK 0 2.713 -4.208 2.661 0.00 0.00 H+0 HETATM 95 H UNK 0 4.368 -5.813 1.969 0.00 0.00 H+0 HETATM 96 H UNK 0 6.262 -5.183 0.506 0.00 0.00 H+0 HETATM 97 H UNK 0 6.491 -2.891 -0.273 0.00 0.00 H+0 HETATM 98 H UNK 0 4.832 -1.195 0.398 0.00 0.00 H+0 HETATM 99 H UNK 0 2.706 -1.593 -0.735 0.00 0.00 H+0 HETATM 100 H UNK 0 1.668 2.486 -0.639 0.00 0.00 H+0 HETATM 101 H UNK 0 3.972 1.000 0.740 0.00 0.00 H+0 HETATM 102 H UNK 0 4.062 1.888 -0.810 0.00 0.00 H+0 HETATM 103 H UNK 0 5.175 3.151 0.822 0.00 0.00 H+0 HETATM 104 H UNK 0 4.483 4.935 -0.333 0.00 0.00 H+0 HETATM 105 H UNK 0 2.847 4.182 -0.636 0.00 0.00 H+0 HETATM 106 H UNK 0 3.158 5.098 0.868 0.00 0.00 H+0 HETATM 107 H UNK 0 4.027 2.449 2.962 0.00 0.00 H+0 HETATM 108 H UNK 0 2.707 3.694 2.551 0.00 0.00 H+0 HETATM 109 H UNK 0 4.399 4.147 2.691 0.00 0.00 H+0 HETATM 110 H UNK 0 2.030 1.464 2.151 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 1 3 54 55 CONECT 3 2 4 5 56 CONECT 4 3 57 58 59 CONECT 5 3 6 49 60 CONECT 6 5 7 61 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 62 CONECT 10 9 11 63 64 CONECT 11 10 12 13 65 CONECT 12 11 66 67 68 CONECT 13 11 69 70 71 CONECT 14 9 15 72 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 73 CONECT 18 17 19 74 75 CONECT 19 18 20 21 76 CONECT 20 19 77 78 79 CONECT 21 19 80 81 82 CONECT 22 17 23 83 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 84 CONECT 26 25 27 85 86 CONECT 27 26 28 87 88 CONECT 28 27 29 89 90 CONECT 29 28 30 25 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 40 91 CONECT 33 32 34 92 93 CONECT 34 33 35 39 CONECT 35 34 36 94 CONECT 36 35 37 95 CONECT 37 36 38 96 CONECT 38 37 39 97 CONECT 39 38 34 98 CONECT 40 32 41 99 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 100 CONECT 44 43 45 101 102 CONECT 45 44 46 47 103 CONECT 46 45 104 105 106 CONECT 47 45 107 108 109 CONECT 48 43 49 110 CONECT 49 48 50 5 CONECT 50 49 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 6 CONECT 62 9 CONECT 63 10 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 12 CONECT 68 12 CONECT 69 13 CONECT 70 13 CONECT 71 13 CONECT 72 14 CONECT 73 17 CONECT 74 18 CONECT 75 18 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 20 CONECT 80 21 CONECT 81 21 CONECT 82 21 CONECT 83 22 CONECT 84 25 CONECT 85 26 CONECT 86 26 CONECT 87 27 CONECT 88 27 CONECT 89 28 CONECT 90 28 CONECT 91 32 CONECT 92 33 CONECT 93 33 CONECT 94 35 CONECT 95 36 CONECT 96 37 CONECT 97 38 CONECT 98 39 CONECT 99 40 CONECT 100 43 CONECT 101 44 CONECT 102 44 CONECT 103 45 CONECT 104 46 CONECT 105 46 CONECT 106 46 CONECT 107 47 CONECT 108 47 CONECT 109 47 CONECT 110 48 MASTER 0 0 0 0 0 0 0 0 110 0 224 0 END SMILES for NP0003988 (Phepropeptin C)[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])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 NP0003988 (Phepropeptin C)InChI=1S/C38H60N6O6/c1-9-25(8)32-37(49)41-28(19-23(4)5)34(46)42-30(21-26-14-11-10-12-15-26)38(50)44-17-13-16-31(44)36(48)40-27(18-22(2)3)33(45)39-29(20-24(6)7)35(47)43-32/h10-12,14-15,22-25,27-32H,9,13,16-21H2,1-8H3,(H,39,45)(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25-,27-,28-,29+,30+,31+,32-/m0/s1 3D Structure for NP0003988 (Phepropeptin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H60N6O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 696.9340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 696.45743 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6R,9S,12S,15R,20aR)-15-benzyl-9-[(2S)-butan-2-yl]-3,6,12-tris(2-methylpropyl)-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,20aR)-15-benzyl-9-[(2S)-butan-2-yl]-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 | CCC(C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H60N6O6/c1-9-25(8)32-37(49)41-28(19-23(4)5)34(46)42-30(21-26-14-11-10-12-15-26)38(50)44-17-13-16-31(44)36(48)40-27(18-22(2)3)33(45)39-29(20-24(6)7)35(47)43-32/h10-12,14-15,22-25,27-32H,9,13,16-21H2,1-8H3,(H,39,45)(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25?,27-,28-,29+,30+,31+,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AKQUYKYHJPCGHJ-OMPYVEQSSA-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 | NPA013620 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586868 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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