Showing NP-Card for Pipalamycin (NP0004102)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:35:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pipalamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pipalamycin is found in Streptomyces. It was first documented in 2002 (PMID: 11918058). Based on a literature review very few articles have been published on 2-[6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxy-N-[5,7,22-trihydroxy-6,20-dimethyl-2,8,15,19-tetraoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]Heptacosa-4,21-dien-16-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004102 (Pipalamycin)Mrv1652307012117503D 125128 0 0 0 0 999 V2000 6.4461 -2.8364 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 -1.7768 -1.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2063 -0.4643 -1.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9153 -0.7486 -1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.1189 -1.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 1.2705 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.6078 -1.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4003 -2.0691 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.2283 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.2075 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.3156 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -0.2337 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.3276 1.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1867 -0.5987 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -0.1955 3.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -1.9395 2.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -2.9019 3.2185 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9056 -3.6318 2.4341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2915 -4.0885 1.1212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2042 -3.9939 1.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5947 -2.5249 1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9025 -2.6071 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -2.7376 3.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -2.5648 1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 -2.7146 2.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 -2.3872 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1736 -3.6491 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 -2.1259 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 -2.1535 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.8561 -1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.8214 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4496 0.1508 -2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6082 -0.4493 -1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4133 1.5524 -2.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 2.1610 -2.4769 N 0 0 1 0 0 0 0 0 0 0 0 0 -8.4840 3.5786 -2.5213 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9254 4.2422 -1.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9048 3.3336 -0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3654 2.4531 -1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0276 1.9518 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 2.0128 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.3946 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 1.5681 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8382 0.9981 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 0.8606 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 0.7125 2.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 0.4181 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 0.9928 0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2262 2.4725 0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1061 3.2975 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.8151 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -0.4000 0.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3600 0.3081 0.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4855 0.2338 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0205 1.6297 -0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3052 1.7590 -1.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4847 1.0636 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7058 1.2876 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8387 1.7161 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0804 -3.7378 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -3.1396 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -2.5307 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -2.1770 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -1.6481 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 0.1896 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.4772 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.5505 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -2.3868 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4671 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -1.0269 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -1.2517 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 1.2260 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -2.4081 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -4.5261 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -3.0188 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -5.1768 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.4993 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -4.5816 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -4.3954 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -2.0166 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -3.6600 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -1.5086 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -3.8143 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -3.4289 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -4.5428 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -2.4615 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -1.3335 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.4621 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 1.7979 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5370 3.9877 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 3.9378 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 5.1224 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 4.6384 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 2.7688 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 3.9019 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 3.2008 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.7115 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 2.6348 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 1.7556 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 0.6882 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 0.1079 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.8521 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.8272 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 3.4685 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.9910 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 4.3204 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 3.6503 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.9328 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 3.1381 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -1.4847 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.0485 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.3765 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -0.0955 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3139 -0.3463 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 2.3493 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 2.0011 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 1.5393 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5575 2.8611 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 0.0016 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5306 0.8237 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8650 2.3811 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 0.8646 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.5693 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6994 1.1035 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 2.7707 0.6684 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 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 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 19 20 1 0 0 0 0 20 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 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 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 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 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 54 3 1 0 0 0 0 48 13 1 0 0 0 0 21 16 1 0 0 0 0 39 34 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 6 0 0 0 6 66 1 0 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 1 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 6 0 0 0 25 81 1 0 0 0 0 26 82 1 6 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 30 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 6 0 0 0 42 97 1 0 0 0 0 43 98 1 6 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 48102 1 6 0 0 0 49103 1 6 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 51109 1 0 0 0 0 52110 1 0 0 0 0 52111 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 54114 1 1 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57119 1 1 0 0 0 58120 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 59123 1 0 0 0 0 59124 1 0 0 0 0 59125 1 0 0 0 0 M END 3D MOL for NP0004102 (Pipalamycin)RDKit 3D 125128 0 0 0 0 0 0 0 0999 V2000 6.4461 -2.8364 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 -1.7768 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 -0.4643 -1.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9153 -0.7486 -1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.1189 -1.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 1.2705 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.6078 -1.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4003 -2.0691 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.2283 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.2075 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.3156 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -0.2337 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.3276 1.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1867 -0.5987 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -0.1955 3.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -1.9395 2.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -2.9019 3.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -3.6318 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -4.0885 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -3.9939 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.5249 1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9025 -2.6071 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -2.7376 3.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -2.5648 1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 -2.7146 2.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 -2.3872 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1736 -3.6491 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 -2.1259 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 -2.1535 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.8561 -1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.8214 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4496 0.1508 -2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6082 -0.4493 -1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4133 1.5524 -2.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 2.1610 -2.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4840 3.5786 -2.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9254 4.2422 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 3.3336 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 2.4531 -1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0276 1.9518 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 2.0128 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.3946 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 1.5681 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8382 0.9981 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 0.8606 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 0.7125 2.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 0.4181 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 0.9928 0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2262 2.4725 0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1061 3.2975 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.8151 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -0.4000 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 0.3081 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 0.2338 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0205 1.6297 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3052 1.7590 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.0636 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7058 1.2876 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8387 1.7161 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0804 -3.7378 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -3.1396 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -2.5307 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -2.1770 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -1.6481 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 0.1896 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.4772 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.5505 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -2.3868 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4671 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -1.0269 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -1.2517 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 1.2260 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -2.4081 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -4.5261 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -3.0188 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -5.1768 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.4993 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -4.5816 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -4.3954 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -2.0166 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -3.6600 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -1.5086 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -3.8143 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -3.4289 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -4.5428 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -2.4615 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -1.3335 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.4621 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 1.7979 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5370 3.9877 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 3.9378 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 5.1224 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 4.6384 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 2.7688 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 3.9019 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 3.2008 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.7115 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 2.6348 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 1.7556 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 0.6882 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 0.1079 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.8521 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.8272 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 3.4685 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.9910 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 4.3204 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 3.6503 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.9328 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 3.1381 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -1.4847 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.0485 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.3765 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -0.0955 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3139 -0.3463 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 2.3493 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 2.0011 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 1.5393 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5575 2.8611 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 0.0016 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5306 0.8237 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8650 2.3811 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 0.8646 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.5693 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6994 1.1035 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 2.7707 0.6684 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 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 7 9 1 6 7 10 1 0 10 11 2 0 10 12 1 0 12 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 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 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 43 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 5 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 54 3 1 0 48 13 1 0 21 16 1 0 39 34 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 6 6 66 1 0 8 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 12 71 1 0 13 72 1 1 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 6 25 81 1 0 26 82 1 6 27 83 1 0 27 84 1 0 27 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 6 42 97 1 0 43 98 1 6 44 99 1 0 44100 1 0 44101 1 0 48102 1 6 49103 1 6 50104 1 0 50105 1 0 50106 1 0 51107 1 0 51108 1 0 51109 1 0 52110 1 0 52111 1 0 53112 1 0 53113 1 0 54114 1 1 55115 1 0 55116 1 0 56117 1 0 56118 1 0 57119 1 1 58120 1 0 58121 1 0 58122 1 0 59123 1 0 59124 1 0 59125 1 0 M END 3D SDF for NP0004102 (Pipalamycin)Mrv1652307012117503D 125128 0 0 0 0 999 V2000 6.4461 -2.8364 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 -1.7768 -1.6881 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2063 -0.4643 -1.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9153 -0.7486 -1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.1189 -1.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 1.2705 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.6078 -1.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4003 -2.0691 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.2283 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.2075 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.3156 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -0.2337 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.3276 1.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1867 -0.5987 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -0.1955 3.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -1.9395 2.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -2.9019 3.2185 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9056 -3.6318 2.4341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2915 -4.0885 1.1212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2042 -3.9939 1.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5947 -2.5249 1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9025 -2.6071 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -2.7376 3.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -2.5648 1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 -2.7146 2.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 -2.3872 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1736 -3.6491 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 -2.1259 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 -2.1535 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.8561 -1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.8214 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4496 0.1508 -2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6082 -0.4493 -1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4133 1.5524 -2.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 2.1610 -2.4769 N 0 0 1 0 0 0 0 0 0 0 0 0 -8.4840 3.5786 -2.5213 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9254 4.2422 -1.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9048 3.3336 -0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3654 2.4531 -1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0276 1.9518 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 2.0128 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.3946 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 1.5681 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8382 0.9981 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 0.8606 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 0.7125 2.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 0.4181 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 0.9928 0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2262 2.4725 0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1061 3.2975 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.8151 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -0.4000 0.2817 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3600 0.3081 0.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4855 0.2338 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0205 1.6297 -0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3052 1.7590 -1.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4847 1.0636 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7058 1.2876 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8387 1.7161 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0804 -3.7378 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -3.1396 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -2.5307 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -2.1770 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -1.6481 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 0.1896 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.4772 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.5505 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -2.3868 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4671 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -1.0269 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -1.2517 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 1.2260 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -2.4081 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -4.5261 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -3.0188 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -5.1768 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.4993 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -4.5816 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -4.3954 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -2.0166 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -3.6600 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -1.5086 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -3.8143 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -3.4289 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -4.5428 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -2.4615 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -1.3335 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.4621 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 1.7979 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5370 3.9877 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 3.9378 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 5.1224 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 4.6384 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 2.7688 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 3.9019 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 3.2008 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.7115 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 2.6348 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 1.7556 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 0.6882 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 0.1079 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.8521 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.8272 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 3.4685 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.9910 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 4.3204 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 3.6503 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.9328 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 3.1381 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -1.4847 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.0485 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.3765 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -0.0955 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3139 -0.3463 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 2.3493 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 2.0011 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 1.5393 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5575 2.8611 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 0.0016 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5306 0.8237 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8650 2.3811 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 0.8646 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.5693 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6994 1.1035 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 2.7707 0.6684 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 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 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 19 20 1 0 0 0 0 20 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 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 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 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 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 54 3 1 0 0 0 0 48 13 1 0 0 0 0 21 16 1 0 0 0 0 39 34 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 63 1 0 0 0 0 2 64 1 0 0 0 0 3 65 1 6 0 0 0 6 66 1 0 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 1 0 0 0 17 73 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 6 0 0 0 25 81 1 0 0 0 0 26 82 1 6 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 30 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 6 0 0 0 42 97 1 0 0 0 0 43 98 1 6 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 48102 1 6 0 0 0 49103 1 6 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 51109 1 0 0 0 0 52110 1 0 0 0 0 52111 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 54114 1 1 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57119 1 1 0 0 0 58120 1 0 0 0 0 58121 1 0 0 0 0 58122 1 0 0 0 0 59123 1 0 0 0 0 59124 1 0 0 0 0 59125 1 0 0 0 0 M END > <DATABASE_ID> NP0004102 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON1C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H66N8O12/c1-9-28-25(15-14-21(2)3)16-17-39(56,59-28)38(8,55)37(54)44-30-31(22(4)5)58-36(53)23(6)43-33(50)26-12-10-18-41-45(26)29(48)20-40-32(49)24(7)47(57)34(51)27-13-11-19-42-46(27)35(30)52/h21-28,30-31,41-42,55-57H,9-20H2,1-8H3,(H,40,49)(H,43,50)(H,44,54)/t23-,24-,25-,26-,27-,28+,30-,31-,38+,39+/m0/s1 > <INCHI_KEY> ORTXNXVKTPOBSS-UHFFFAOYSA-N > <FORMULA> C39H66N8O12 > <MOLECULAR_WEIGHT> 839.001 > <EXACT_MASS> 838.480019597 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 125 > <JCHEM_AVERAGE_POLARIZABILITY> 87.90122289275185 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxy-N-[(6S,9S,16S,17S,20S,23S)-7-hydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]propanamide > <ALOGPS_LOGP> 0.85 > <JCHEM_LOGP> 0.05664715599999781 > <ALOGPS_LOGS> -3.27 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.592649432342867 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.675432478413233 > <JCHEM_PKA_STRONGEST_BASIC> 4.304460018615968 > <JCHEM_POLAR_SURFACE_AREA> 268.51 > <JCHEM_REFRACTIVITY> 230.73290000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.53e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxy-N-[(6S,9S,16S,17S,20S,23S)-7-hydroxy-17-isopropyl-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]propanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004102 (Pipalamycin)RDKit 3D 125128 0 0 0 0 0 0 0 0999 V2000 6.4461 -2.8364 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 -1.7768 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 -0.4643 -1.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9153 -0.7486 -1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.1189 -1.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9241 1.2705 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.6078 -1.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4003 -2.0691 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.2283 -2.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.2075 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.3156 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 -0.2337 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.3276 1.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1867 -0.5987 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -0.1955 3.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -1.9395 2.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -2.9019 3.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -3.6318 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -4.0885 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -3.9939 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.5249 1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9025 -2.6071 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 -2.7376 3.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -2.5648 1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 -2.7146 2.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 -2.3872 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1736 -3.6491 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 -2.1259 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 -2.1535 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.8561 -1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.8214 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4496 0.1508 -2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6082 -0.4493 -1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4133 1.5524 -2.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 2.1610 -2.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4840 3.5786 -2.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9254 4.2422 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 3.3336 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 2.4531 -1.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0276 1.9518 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 2.0128 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.3946 -0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 1.5681 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8382 0.9981 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 0.8606 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 0.7125 2.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 0.4181 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 0.9928 0.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2262 2.4725 0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1061 3.2975 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.8151 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -0.4000 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 0.3081 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 0.2338 -0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0205 1.6297 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3052 1.7590 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.0636 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7058 1.2876 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8387 1.7161 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0804 -3.7378 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -3.1396 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -2.5307 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -2.1770 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 -1.6481 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 0.1896 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.4772 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.5505 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -2.3868 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4671 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -1.0269 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -1.2517 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 1.2260 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -2.4081 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -4.5261 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -3.0188 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -5.1768 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.4993 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -4.5816 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -4.3954 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -2.0166 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -3.6600 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -1.5086 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -3.8143 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -3.4289 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -4.5428 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -2.4615 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 -1.3335 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.4621 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 1.7979 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5370 3.9877 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9873 3.9378 -3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 5.1224 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 4.6384 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 2.7688 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 3.9019 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 3.2008 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.7115 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 2.6348 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 1.7556 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 0.6882 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 0.1079 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.8521 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.8272 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 3.4685 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.9910 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 4.3204 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 3.6503 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.9328 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 3.1381 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 -1.4847 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.0485 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.3765 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -0.0955 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3139 -0.3463 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 2.3493 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 2.0011 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 1.5393 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5575 2.8611 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 0.0016 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5306 0.8237 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8650 2.3811 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 0.8646 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0024 1.5693 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6994 1.1035 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 2.7707 0.6684 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 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 7 9 1 6 7 10 1 0 10 11 2 0 10 12 1 0 12 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 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 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 43 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 5 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 54 3 1 0 48 13 1 0 21 16 1 0 39 34 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 6 6 66 1 0 8 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 12 71 1 0 13 72 1 1 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 6 25 81 1 0 26 82 1 6 27 83 1 0 27 84 1 0 27 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 6 42 97 1 0 43 98 1 6 44 99 1 0 44100 1 0 44101 1 0 48102 1 6 49103 1 6 50104 1 0 50105 1 0 50106 1 0 51107 1 0 51108 1 0 51109 1 0 52110 1 0 52111 1 0 53112 1 0 53113 1 0 54114 1 1 55115 1 0 55116 1 0 56117 1 0 56118 1 0 57119 1 1 58120 1 0 58121 1 0 58122 1 0 59123 1 0 59124 1 0 59125 1 0 M END PDB for NP0004102 (Pipalamycin)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 6.446 -2.836 -0.764 0.00 0.00 C+0 HETATM 2 C UNK 0 6.990 -1.777 -1.688 0.00 0.00 C+0 HETATM 3 C UNK 0 6.206 -0.464 -1.546 0.00 0.00 C+0 HETATM 4 O UNK 0 4.915 -0.749 -1.870 0.00 0.00 O+0 HETATM 5 C UNK 0 3.934 -0.119 -1.183 0.00 0.00 C+0 HETATM 6 O UNK 0 3.924 1.270 -1.390 0.00 0.00 O+0 HETATM 7 C UNK 0 2.552 -0.608 -1.657 0.00 0.00 C+0 HETATM 8 C UNK 0 2.400 -2.069 -1.511 0.00 0.00 C+0 HETATM 9 O UNK 0 2.499 -0.228 -2.983 0.00 0.00 O+0 HETATM 10 C UNK 0 1.559 0.208 -0.879 0.00 0.00 C+0 HETATM 11 O UNK 0 1.298 1.316 -1.386 0.00 0.00 O+0 HETATM 12 N UNK 0 0.987 -0.234 0.304 0.00 0.00 N+0 HETATM 13 C UNK 0 0.092 0.328 1.255 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.187 -0.599 2.372 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.013 -0.196 3.588 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.638 -1.940 2.281 0.00 0.00 N+0 HETATM 17 N UNK 0 -0.108 -2.902 3.219 0.00 0.00 N+0 HETATM 18 C UNK 0 0.906 -3.632 2.434 0.00 0.00 C+0 HETATM 19 C UNK 0 0.292 -4.088 1.121 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.204 -3.994 1.185 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.595 -2.525 1.373 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.902 -2.607 2.111 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.742 -2.738 3.394 0.00 0.00 O+0 HETATM 24 N UNK 0 -4.188 -2.565 1.622 0.00 0.00 N+0 HETATM 25 O UNK 0 -5.228 -2.715 2.510 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.537 -2.387 0.243 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.174 -3.649 -0.558 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.995 -2.126 0.066 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.734 -2.154 1.114 0.00 0.00 O+0 HETATM 30 N UNK 0 -6.652 -1.856 -1.127 0.00 0.00 N+0 HETATM 31 C UNK 0 -6.357 -0.821 -2.109 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.450 0.151 -2.037 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.608 -0.449 -1.949 0.00 0.00 O+0 HETATM 34 N UNK 0 -7.413 1.552 -2.053 0.00 0.00 N+0 HETATM 35 N UNK 0 -8.620 2.161 -2.477 0.00 0.00 N+0 HETATM 36 C UNK 0 -8.484 3.579 -2.521 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.925 4.242 -1.313 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.905 3.334 -0.595 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.365 2.453 -1.706 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.028 1.952 -1.552 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.282 2.013 -2.622 0.00 0.00 O+0 HETATM 42 N UNK 0 -4.346 1.395 -0.452 0.00 0.00 N+0 HETATM 43 C UNK 0 -4.539 1.568 0.948 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.838 0.998 1.482 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.461 0.861 1.742 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.792 0.713 2.981 0.00 0.00 O+0 HETATM 47 O UNK 0 -2.292 0.418 1.285 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.169 0.993 0.694 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.226 2.473 0.989 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.106 3.297 0.435 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.506 2.815 2.420 0.00 0.00 C+0 HETATM 52 C UNK 0 4.102 -0.400 0.282 0.00 0.00 C+0 HETATM 53 C UNK 0 5.360 0.308 0.704 0.00 0.00 C+0 HETATM 54 C UNK 0 6.486 0.234 -0.273 0.00 0.00 C+0 HETATM 55 C UNK 0 7.021 1.630 -0.434 0.00 0.00 C+0 HETATM 56 C UNK 0 8.305 1.759 -1.166 0.00 0.00 C+0 HETATM 57 C UNK 0 9.485 1.064 -0.548 0.00 0.00 C+0 HETATM 58 C UNK 0 10.706 1.288 -1.421 0.00 0.00 C+0 HETATM 59 C UNK 0 9.839 1.716 0.799 0.00 0.00 C+0 HETATM 60 H UNK 0 7.080 -3.738 -0.856 0.00 0.00 H+0 HETATM 61 H UNK 0 5.407 -3.140 -0.994 0.00 0.00 H+0 HETATM 62 H UNK 0 6.543 -2.531 0.318 0.00 0.00 H+0 HETATM 63 H UNK 0 6.931 -2.177 -2.720 0.00 0.00 H+0 HETATM 64 H UNK 0 8.048 -1.648 -1.472 0.00 0.00 H+0 HETATM 65 H UNK 0 6.612 0.190 -2.374 0.00 0.00 H+0 HETATM 66 H UNK 0 3.947 1.477 -2.360 0.00 0.00 H+0 HETATM 67 H UNK 0 3.175 -2.551 -2.183 0.00 0.00 H+0 HETATM 68 H UNK 0 1.429 -2.387 -1.887 0.00 0.00 H+0 HETATM 69 H UNK 0 2.644 -2.467 -0.500 0.00 0.00 H+0 HETATM 70 H UNK 0 2.645 -1.027 -3.580 0.00 0.00 H+0 HETATM 71 H UNK 0 1.302 -1.252 0.577 0.00 0.00 H+0 HETATM 72 H UNK 0 0.637 1.226 1.680 0.00 0.00 H+0 HETATM 73 H UNK 0 0.399 -2.408 3.986 0.00 0.00 H+0 HETATM 74 H UNK 0 1.226 -4.526 3.008 0.00 0.00 H+0 HETATM 75 H UNK 0 1.785 -3.019 2.197 0.00 0.00 H+0 HETATM 76 H UNK 0 0.552 -5.177 0.981 0.00 0.00 H+0 HETATM 77 H UNK 0 0.636 -3.499 0.253 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.531 -4.582 2.066 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.605 -4.395 0.265 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.701 -2.017 0.414 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.545 -3.660 2.405 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.986 -1.509 -0.140 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.002 -3.814 -1.308 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.284 -3.429 -1.143 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.131 -4.543 0.066 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.500 -2.462 -1.398 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.488 -1.333 -3.120 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.347 -0.462 -2.113 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.854 1.798 -3.440 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.537 3.988 -2.634 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.987 3.938 -3.465 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.327 5.122 -1.677 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.686 4.638 -0.649 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.523 2.769 0.122 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.110 3.902 -0.128 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.305 3.201 -2.592 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.520 0.712 -0.674 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.512 2.635 1.238 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.416 1.756 2.080 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.460 0.688 0.626 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.665 0.108 2.129 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.193 0.852 -0.410 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.147 2.827 0.405 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.239 3.469 -0.645 0.00 0.00 H+0 HETATM 105 H UNK 0 0.903 2.991 0.739 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.237 4.320 0.909 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.858 3.650 2.785 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.384 1.933 3.050 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.579 3.138 2.557 0.00 0.00 H+0 HETATM 110 H UNK 0 4.205 -1.485 0.466 0.00 0.00 H+0 HETATM 111 H UNK 0 3.276 0.049 0.876 0.00 0.00 H+0 HETATM 112 H UNK 0 5.065 1.377 0.933 0.00 0.00 H+0 HETATM 113 H UNK 0 5.642 -0.096 1.711 0.00 0.00 H+0 HETATM 114 H UNK 0 7.314 -0.346 0.243 0.00 0.00 H+0 HETATM 115 H UNK 0 6.313 2.349 -0.844 0.00 0.00 H+0 HETATM 116 H UNK 0 7.224 2.001 0.620 0.00 0.00 H+0 HETATM 117 H UNK 0 8.213 1.539 -2.257 0.00 0.00 H+0 HETATM 118 H UNK 0 8.557 2.861 -1.134 0.00 0.00 H+0 HETATM 119 H UNK 0 9.378 0.002 -0.363 0.00 0.00 H+0 HETATM 120 H UNK 0 10.531 0.824 -2.411 0.00 0.00 H+0 HETATM 121 H UNK 0 10.865 2.381 -1.594 0.00 0.00 H+0 HETATM 122 H UNK 0 11.622 0.865 -0.985 0.00 0.00 H+0 HETATM 123 H UNK 0 9.002 1.569 1.500 0.00 0.00 H+0 HETATM 124 H UNK 0 10.699 1.103 1.194 0.00 0.00 H+0 HETATM 125 H UNK 0 10.153 2.771 0.668 0.00 0.00 H+0 CONECT 1 2 60 61 62 CONECT 2 1 3 63 64 CONECT 3 2 4 54 65 CONECT 4 3 5 CONECT 5 4 6 7 52 CONECT 6 5 66 CONECT 7 5 8 9 10 CONECT 8 7 67 68 69 CONECT 9 7 70 CONECT 10 7 11 12 CONECT 11 10 CONECT 12 10 13 71 CONECT 13 12 14 48 72 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 CONECT 17 16 18 73 CONECT 18 17 19 74 75 CONECT 19 18 20 76 77 CONECT 20 19 21 78 79 CONECT 21 20 22 16 80 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 81 CONECT 26 24 27 28 82 CONECT 27 26 83 84 85 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 86 CONECT 31 30 32 87 88 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 89 CONECT 36 35 37 90 91 CONECT 37 36 38 92 93 CONECT 38 37 39 94 95 CONECT 39 38 40 34 96 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 97 CONECT 43 42 44 45 98 CONECT 44 43 99 100 101 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 13 102 CONECT 49 48 50 51 103 CONECT 50 49 104 105 106 CONECT 51 49 107 108 109 CONECT 52 5 53 110 111 CONECT 53 52 54 112 113 CONECT 54 53 55 3 114 CONECT 55 54 56 115 116 CONECT 56 55 57 117 118 CONECT 57 56 58 59 119 CONECT 58 57 120 121 122 CONECT 59 57 123 124 125 CONECT 60 1 CONECT 61 1 CONECT 62 1 CONECT 63 2 CONECT 64 2 CONECT 65 3 CONECT 66 6 CONECT 67 8 CONECT 68 8 CONECT 69 8 CONECT 70 9 CONECT 71 12 CONECT 72 13 CONECT 73 17 CONECT 74 18 CONECT 75 18 CONECT 76 19 CONECT 77 19 CONECT 78 20 CONECT 79 20 CONECT 80 21 CONECT 81 25 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 27 CONECT 86 30 CONECT 87 31 CONECT 88 31 CONECT 89 35 CONECT 90 36 CONECT 91 36 CONECT 92 37 CONECT 93 37 CONECT 94 38 CONECT 95 38 CONECT 96 39 CONECT 97 42 CONECT 98 43 CONECT 99 44 CONECT 100 44 CONECT 101 44 CONECT 102 48 CONECT 103 49 CONECT 104 50 CONECT 105 50 CONECT 106 50 CONECT 107 51 CONECT 108 51 CONECT 109 51 CONECT 110 52 CONECT 111 52 CONECT 112 53 CONECT 113 53 CONECT 114 54 CONECT 115 55 CONECT 116 55 CONECT 117 56 CONECT 118 56 CONECT 119 57 CONECT 120 58 CONECT 121 58 CONECT 122 58 CONECT 123 59 CONECT 124 59 CONECT 125 59 MASTER 0 0 0 0 0 0 0 0 125 0 256 0 END SMILES for NP0004102 (Pipalamycin)[H]ON1C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004102 (Pipalamycin)InChI=1S/C39H66N8O12/c1-9-28-25(15-14-21(2)3)16-17-39(56,59-28)38(8,55)37(54)44-30-31(22(4)5)58-36(53)23(6)43-33(50)26-12-10-18-41-45(26)29(48)20-40-32(49)24(7)47(57)34(51)27-13-11-19-42-46(27)35(30)52/h21-28,30-31,41-42,55-57H,9-20H2,1-8H3,(H,40,49)(H,43,50)(H,44,54)/t23-,24-,25-,26-,27-,28+,30-,31-,38+,39+/m0/s1 3D Structure for NP0004102 (Pipalamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H66N8O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 839.0010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 838.48002 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxy-N-[(6S,9S,16S,17S,20S,23S)-7-hydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-(3-methylbutyl)oxan-2-yl]-2-hydroxy-N-[(6S,9S,16S,17S,20S,23S)-7-hydroxy-17-isopropyl-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC1OC(O)(CCC1CCC(C)C)C(C)(O)C(O)=NC1C(OC(=O)C(C)N=C(O)C2CCCNN2C(=O)CN=C(O)C(C)N(O)C(=O)C2CCCNN2C1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H66N8O12/c1-9-28-25(15-14-21(2)3)16-17-39(56,59-28)38(8,55)37(54)44-30-31(22(4)5)58-36(53)23(6)43-33(50)26-12-10-18-41-45(26)29(48)20-40-32(49)24(7)47(57)34(51)27-13-11-19-42-46(27)35(30)52/h21-28,30-31,41-42,55-57H,9-20H2,1-8H3,(H,40,49)(H,43,50)(H,44,54) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ORTXNXVKTPOBSS-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA005000 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8503621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10328160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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