Showing NP-Card for Mycinamicin II (NP0022163)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:23:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022163 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mycinamicin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mycinamicin II is found in Micromonospora griseorubida and Micromonospora griseorubida sp. nov.. It was first documented in 1980 (PMID: 7410205). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022163 (Mycinamicin II)Mrv1652307042108043D 112115 0 0 0 0 999 V2000 3.0829 1.4421 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.3204 3.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8560 -0.2449 1.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3809 0.7249 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.8427 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.9350 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 1.9729 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.2427 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.2170 0.5633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6019 0.9942 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -0.5836 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7797 -0.2060 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.1739 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9253 -0.7541 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -0.2794 -1.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7456 0.0923 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 0.8047 -0.5189 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8685 1.7936 0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3137 3.1527 -0.1012 N 0 0 2 0 0 0 0 0 0 0 0 0 -8.6020 3.2919 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5331 3.4644 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 1.5992 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7018 2.4106 0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -2.0715 0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8505 -2.8655 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1653 -0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6330 -3.4576 -1.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9689 -3.1203 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.4725 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -5.0934 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -4.8939 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -4.1241 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.7165 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7737 -2.5068 1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -2.5386 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8597 -1.1003 1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1095 -0.7280 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -1.3710 1.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1666 -0.5095 1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -0.2210 0.7684 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1118 -0.8991 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -1.1193 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0764 -1.3348 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -0.0835 -1.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1500 -0.5537 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 1.2703 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9511 1.9007 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 3.1046 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 1.1854 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2413 2.1411 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.1343 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 1.2033 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.2562 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 1.9827 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.4551 3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 0.7524 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.9670 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 2.7154 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.3922 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -0.3485 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 0.7447 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 2.0832 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.8207 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -0.5048 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 0.0723 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7206 -1.1597 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4177 0.9293 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.3417 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 -0.7402 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4768 0.3577 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4789 1.2336 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 1.6392 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7188 4.2682 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 2.4659 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 3.2515 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5017 4.5921 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5534 3.1901 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7334 3.0894 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.9862 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 3.2663 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -2.2895 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -2.2602 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -3.0972 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -3.8114 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -1.6410 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -1.5160 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -3.8857 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -2.5300 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -4.0831 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.5325 -3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -5.9532 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -4.5068 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.8965 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -3.3470 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.5219 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -2.3402 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.7250 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -0.7278 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -2.0983 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3922 -2.1361 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 -0.4022 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4813 -1.6549 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 0.0503 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 0.1224 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 1.9323 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 2.9456 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 3.7619 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 3.6527 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 1.4829 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 3.8365 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 2.7688 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7467 1.1544 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 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 18 22 1 0 0 0 0 22 23 1 0 0 0 0 11 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 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 36 3 1 0 0 0 0 49 40 1 0 0 0 0 22 13 1 0 0 0 0 35 33 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 1 0 0 0 7 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 1 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 1 0 0 0 13 65 1 1 0 0 0 15 66 1 6 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 1 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 6 0 0 0 23 80 1 0 0 0 0 24 81 1 1 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 6 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 33 93 1 6 0 0 0 35 94 1 1 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 40 98 1 6 0 0 0 42 99 1 6 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 6 0 0 0 45104 1 0 0 0 0 46105 1 1 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49109 1 1 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 M END 3D MOL for NP0022163 (Mycinamicin II)RDKit 3D 112115 0 0 0 0 0 0 0 0999 V2000 3.0829 1.4421 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.3204 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -0.2449 1.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3809 0.7249 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.8427 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.9350 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 1.9729 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.2427 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.2170 0.5633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6019 0.9942 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -0.5836 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7797 -0.2060 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.1739 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9253 -0.7541 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -0.2794 -1.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7456 0.0923 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 0.8047 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8685 1.7936 0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3137 3.1527 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6020 3.2919 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5331 3.4644 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 1.5992 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7018 2.4106 0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -2.0715 0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8505 -2.8655 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1653 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -3.4576 -1.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9689 -3.1203 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.4725 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -5.0934 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -4.8939 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -4.1241 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.7165 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7737 -2.5068 1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -2.5386 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8597 -1.1003 1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1095 -0.7280 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -1.3710 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 -0.5095 1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -0.2210 0.7684 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1118 -0.8991 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -1.1193 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0764 -1.3348 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -0.0835 -1.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1500 -0.5537 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 1.2703 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9511 1.9007 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 3.1046 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 1.1854 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2413 2.1411 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.1343 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 1.2033 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.2562 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 1.9827 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.4551 3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 0.7524 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.9670 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 2.7154 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.3922 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -0.3485 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 0.7447 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 2.0832 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.8207 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -0.5048 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 0.0723 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7206 -1.1597 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4177 0.9293 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.3417 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 -0.7402 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4768 0.3577 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4789 1.2336 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 1.6392 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7188 4.2682 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 2.4659 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 3.2515 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5017 4.5921 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5534 3.1901 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7334 3.0894 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.9862 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 3.2663 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -2.2895 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -2.2602 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -3.0972 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -3.8114 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -1.6410 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -1.5160 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -3.8857 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -2.5300 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -4.0831 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.5325 -3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -5.9532 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -4.5068 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.8965 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -3.3470 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.5219 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -2.3402 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.7250 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -0.7278 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -2.0983 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3922 -2.1361 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 -0.4022 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4813 -1.6549 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 0.0503 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 0.1224 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 1.9323 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 2.9456 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 3.7619 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 3.6527 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 1.4829 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 3.8365 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 2.7688 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7467 1.1544 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 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 36 3 1 0 49 40 1 0 22 13 1 0 35 33 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 1 7 58 1 0 8 59 1 0 9 60 1 1 10 61 1 0 10 62 1 0 10 63 1 0 11 64 1 1 13 65 1 1 15 66 1 6 16 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 1 20 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 21 78 1 0 22 79 1 6 23 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 6 28 88 1 0 28 89 1 0 28 90 1 0 31 91 1 0 32 92 1 0 33 93 1 6 35 94 1 1 37 95 1 0 38 96 1 0 38 97 1 0 40 98 1 6 42 99 1 6 43100 1 0 43101 1 0 43102 1 0 44103 1 6 45104 1 0 46105 1 1 48106 1 0 48107 1 0 48108 1 0 49109 1 1 51110 1 0 51111 1 0 51112 1 0 M END 3D SDF for NP0022163 (Mycinamicin II)Mrv1652307042108043D 112115 0 0 0 0 999 V2000 3.0829 1.4421 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.3204 3.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8560 -0.2449 1.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3809 0.7249 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.8427 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.9350 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 1.9729 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.2427 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.2170 0.5633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6019 0.9942 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -0.5836 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7797 -0.2060 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.1739 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9253 -0.7541 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -0.2794 -1.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7456 0.0923 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 0.8047 -0.5189 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8685 1.7936 0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3137 3.1527 -0.1012 N 0 0 2 0 0 0 0 0 0 0 0 0 -8.6020 3.2919 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5331 3.4644 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 1.5992 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7018 2.4106 0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -2.0715 0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8505 -2.8655 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1653 -0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6330 -3.4576 -1.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9689 -3.1203 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.4725 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -5.0934 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -4.8939 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -4.1241 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.7165 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7737 -2.5068 1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -2.5386 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8597 -1.1003 1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1095 -0.7280 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -1.3710 1.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1666 -0.5095 1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -0.2210 0.7684 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1118 -0.8991 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -1.1193 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0764 -1.3348 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -0.0835 -1.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1500 -0.5537 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 1.2703 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9511 1.9007 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 3.1046 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 1.1854 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2413 2.1411 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.1343 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 1.2033 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.2562 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 1.9827 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.4551 3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 0.7524 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.9670 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 2.7154 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.3922 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -0.3485 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 0.7447 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 2.0832 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.8207 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -0.5048 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 0.0723 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7206 -1.1597 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4177 0.9293 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.3417 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 -0.7402 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4768 0.3577 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4789 1.2336 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 1.6392 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7188 4.2682 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 2.4659 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 3.2515 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5017 4.5921 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5534 3.1901 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7334 3.0894 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.9862 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 3.2663 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -2.2895 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -2.2602 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -3.0972 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -3.8114 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -1.6410 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -1.5160 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -3.8857 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -2.5300 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -4.0831 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.5325 -3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -5.9532 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -4.5068 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.8965 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -3.3470 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.5219 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -2.3402 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.7250 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -0.7278 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -2.0983 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3922 -2.1361 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 -0.4022 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4813 -1.6549 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 0.0503 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 0.1224 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 1.9323 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 2.9456 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 3.7619 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 3.6527 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 1.4829 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 3.8365 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 2.7688 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7467 1.1544 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 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 18 22 1 0 0 0 0 22 23 1 0 0 0 0 11 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 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 36 3 1 0 0 0 0 49 40 1 0 0 0 0 22 13 1 0 0 0 0 35 33 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 3 57 1 1 0 0 0 7 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 1 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 1 0 0 0 13 65 1 1 0 0 0 15 66 1 6 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 72 1 1 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 6 0 0 0 23 80 1 0 0 0 0 24 81 1 1 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 6 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 33 93 1 6 0 0 0 35 94 1 1 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 40 98 1 6 0 0 0 42 99 1 6 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 6 0 0 0 45104 1 0 0 0 0 46105 1 1 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49109 1 1 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 M END > <DATABASE_ID> NP0022163 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@@]3([H])O[C@]3([H])\C([H])=C([H])/C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13-,15-12-/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1 > <INCHI_KEY> WWIDEZOUVSJVHS-TYAVUQSGSA-N > <FORMULA> C37H61NO13 > <MOLECULAR_WEIGHT> 727.889 > <EXACT_MASS> 727.414291028 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 77.97151396715387 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,3R,6Z,8S,9S,10S,12R,14Z,16R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione > <ALOGPS_LOGP> 2.73 > <JCHEM_LOGP> 3.478889809333333 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.727624012414758 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.950987533169108 > <JCHEM_PKA_STRONGEST_BASIC> 8.380896726395594 > <JCHEM_POLAR_SURFACE_AREA> 175.20999999999998 > <JCHEM_REFRACTIVITY> 186.3507 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.74e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,3R,6Z,8S,9S,10S,12R,14Z,16R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022163 (Mycinamicin II)RDKit 3D 112115 0 0 0 0 0 0 0 0999 V2000 3.0829 1.4421 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.3204 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -0.2449 1.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3809 0.7249 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 1.8427 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.9350 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 1.9729 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.2427 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.2170 0.5633 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6019 0.9942 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -0.5836 0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7797 -0.2060 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.1739 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9253 -0.7541 -0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0042 -0.2794 -1.1873 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7456 0.0923 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 0.8047 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8685 1.7936 0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3137 3.1527 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6020 3.2919 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5331 3.4644 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 1.5992 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7018 2.4106 0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -2.0715 0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8505 -2.8655 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1653 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -3.4576 -1.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9689 -3.1203 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.4725 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -5.0934 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -4.8939 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -4.1241 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.7165 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7737 -2.5068 1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -2.5386 1.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8597 -1.1003 1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1095 -0.7280 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -1.3710 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 -0.5095 1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -0.2210 0.7684 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1118 -0.8991 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5857 -1.1193 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0764 -1.3348 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -0.0835 -1.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1500 -0.5537 -2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 1.2703 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9511 1.9007 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 3.1046 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 1.1854 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2413 2.1411 0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.1343 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 1.2033 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.2562 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 1.9827 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.4551 3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 0.7524 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.9670 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 2.7154 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.3922 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -0.3485 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 0.7447 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 2.0832 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.8207 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -0.5048 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 0.0723 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7206 -1.1597 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4177 0.9293 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.3417 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 -0.7402 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4768 0.3577 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4789 1.2336 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 1.6392 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7188 4.2682 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 2.4659 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 3.2515 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5017 4.5921 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5534 3.1901 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7334 3.0894 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.9862 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 3.2663 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -2.2895 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -2.2602 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -3.0972 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -3.8114 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -1.6410 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -1.5160 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -3.8857 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -2.5300 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -4.0831 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.5325 -3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -5.9532 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -4.5068 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -1.8965 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -3.3470 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.5219 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -2.3402 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.7250 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -0.7278 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -2.0983 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3922 -2.1361 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 -0.4022 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4813 -1.6549 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 0.0503 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 0.1224 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 1.9323 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 2.9456 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 3.7619 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 3.6527 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 1.4829 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 3.8365 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7543 2.7688 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7467 1.1544 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 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 36 3 1 0 49 40 1 0 22 13 1 0 35 33 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 1 7 58 1 0 8 59 1 0 9 60 1 1 10 61 1 0 10 62 1 0 10 63 1 0 11 64 1 1 13 65 1 1 15 66 1 6 16 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 1 20 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 21 78 1 0 22 79 1 6 23 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 6 28 88 1 0 28 89 1 0 28 90 1 0 31 91 1 0 32 92 1 0 33 93 1 6 35 94 1 1 37 95 1 0 38 96 1 0 38 97 1 0 40 98 1 6 42 99 1 6 43100 1 0 43101 1 0 43102 1 0 44103 1 6 45104 1 0 46105 1 1 48106 1 0 48107 1 0 48108 1 0 49109 1 1 51110 1 0 51111 1 0 51112 1 0 M END PDB for NP0022163 (Mycinamicin II)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.083 1.442 3.246 0.00 0.00 C+0 HETATM 2 C UNK 0 2.108 0.320 3.219 0.00 0.00 C+0 HETATM 3 C UNK 0 1.856 -0.245 1.867 0.00 0.00 C+0 HETATM 4 O UNK 0 1.381 0.725 0.978 0.00 0.00 O+0 HETATM 5 C UNK 0 0.650 1.843 1.192 0.00 0.00 C+0 HETATM 6 O UNK 0 1.119 2.935 0.662 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.590 1.973 1.942 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.652 1.243 1.667 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.681 0.217 0.563 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.602 0.994 -0.762 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.950 -0.584 0.640 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.780 -0.206 -0.387 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.049 0.174 0.008 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.925 -0.754 -0.502 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.004 -0.279 -1.187 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.746 0.092 -2.626 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.787 0.805 -0.519 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.869 1.794 0.103 0.00 0.00 C+0 HETATM 19 N UNK 0 -7.314 3.153 -0.101 0.00 0.00 N+0 HETATM 20 C UNK 0 -8.602 3.292 0.554 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.533 3.464 -1.508 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.402 1.599 -0.266 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.702 2.411 0.664 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.571 -2.071 0.451 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.850 -2.865 0.614 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.949 -2.165 -0.877 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.633 -3.458 -1.482 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.969 -3.120 -2.840 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.890 -4.473 -0.740 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.579 -5.093 0.168 0.00 0.00 O+0 HETATM 31 C UNK 0 0.481 -4.894 -0.865 0.00 0.00 C+0 HETATM 32 C UNK 0 1.505 -4.124 -0.587 0.00 0.00 C+0 HETATM 33 C UNK 0 1.426 -2.716 -0.101 0.00 0.00 C+0 HETATM 34 O UNK 0 0.774 -2.507 1.114 0.00 0.00 O+0 HETATM 35 C UNK 0 2.216 -2.539 1.082 0.00 0.00 C+0 HETATM 36 C UNK 0 2.860 -1.100 1.227 0.00 0.00 C+0 HETATM 37 O UNK 0 3.110 -0.728 -0.118 0.00 0.00 O+0 HETATM 38 C UNK 0 4.140 -1.371 1.897 0.00 0.00 C+0 HETATM 39 O UNK 0 5.167 -0.509 1.910 0.00 0.00 O+0 HETATM 40 C UNK 0 5.841 -0.221 0.768 0.00 0.00 C+0 HETATM 41 O UNK 0 7.112 -0.899 0.871 0.00 0.00 O+0 HETATM 42 C UNK 0 7.586 -1.119 -0.417 0.00 0.00 C+0 HETATM 43 C UNK 0 9.076 -1.335 -0.445 0.00 0.00 C+0 HETATM 44 C UNK 0 7.161 -0.084 -1.394 0.00 0.00 C+0 HETATM 45 O UNK 0 6.150 -0.554 -2.267 0.00 0.00 O+0 HETATM 46 C UNK 0 6.880 1.270 -0.856 0.00 0.00 C+0 HETATM 47 O UNK 0 5.951 1.901 -1.699 0.00 0.00 O+0 HETATM 48 C UNK 0 6.475 3.105 -2.194 0.00 0.00 C+0 HETATM 49 C UNK 0 6.207 1.185 0.509 0.00 0.00 C+0 HETATM 50 O UNK 0 5.241 2.141 0.662 0.00 0.00 O+0 HETATM 51 C UNK 0 5.586 3.134 1.577 0.00 0.00 C+0 HETATM 52 H UNK 0 4.085 1.203 3.643 0.00 0.00 H+0 HETATM 53 H UNK 0 2.725 2.256 3.973 0.00 0.00 H+0 HETATM 54 H UNK 0 3.084 1.983 2.276 0.00 0.00 H+0 HETATM 55 H UNK 0 2.302 -0.455 3.993 0.00 0.00 H+0 HETATM 56 H UNK 0 1.112 0.752 3.551 0.00 0.00 H+0 HETATM 57 H UNK 0 0.957 -0.967 2.100 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.651 2.715 2.772 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.550 1.392 2.274 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.755 -0.349 0.617 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.456 0.745 -1.423 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.671 2.083 -0.577 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.659 0.821 -1.297 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.412 -0.505 1.642 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.109 0.072 1.137 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.721 -1.160 -1.254 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.418 0.929 -2.931 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.715 0.342 -2.866 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.021 -0.740 -3.342 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.477 0.358 0.258 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.479 1.234 -1.277 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.900 1.639 1.217 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.719 4.268 1.068 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.809 2.466 1.272 0.00 0.00 H+0 HETATM 75 H UNK 0 -9.449 3.252 -0.183 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.502 4.592 -1.570 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.553 3.190 -1.824 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.733 3.089 -2.149 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.141 1.986 -1.246 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.177 3.266 0.813 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.892 -2.289 1.273 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.524 -2.260 1.298 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.320 -3.097 -0.344 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.724 -3.811 1.175 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.664 -1.641 -1.596 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.045 -1.516 -0.918 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.641 -3.886 -1.844 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.065 -2.530 -2.696 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.812 -4.083 -3.326 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.728 -2.533 -3.389 0.00 0.00 H+0 HETATM 91 H UNK 0 0.698 -5.953 -1.205 0.00 0.00 H+0 HETATM 92 H UNK 0 2.536 -4.507 -0.714 0.00 0.00 H+0 HETATM 93 H UNK 0 1.283 -1.897 -0.826 0.00 0.00 H+0 HETATM 94 H UNK 0 2.667 -3.347 1.650 0.00 0.00 H+0 HETATM 95 H UNK 0 3.246 -1.522 -0.701 0.00 0.00 H+0 HETATM 96 H UNK 0 4.539 -2.340 1.444 0.00 0.00 H+0 HETATM 97 H UNK 0 3.928 -1.725 2.970 0.00 0.00 H+0 HETATM 98 H UNK 0 5.389 -0.728 -0.100 0.00 0.00 H+0 HETATM 99 H UNK 0 7.130 -2.098 -0.739 0.00 0.00 H+0 HETATM 100 H UNK 0 9.392 -2.136 -1.158 0.00 0.00 H+0 HETATM 101 H UNK 0 9.584 -0.402 -0.811 0.00 0.00 H+0 HETATM 102 H UNK 0 9.481 -1.655 0.550 0.00 0.00 H+0 HETATM 103 H UNK 0 8.043 0.050 -2.103 0.00 0.00 H+0 HETATM 104 H UNK 0 6.144 0.122 -3.008 0.00 0.00 H+0 HETATM 105 H UNK 0 7.776 1.932 -0.829 0.00 0.00 H+0 HETATM 106 H UNK 0 7.402 2.946 -2.775 0.00 0.00 H+0 HETATM 107 H UNK 0 6.777 3.762 -1.332 0.00 0.00 H+0 HETATM 108 H UNK 0 5.760 3.653 -2.804 0.00 0.00 H+0 HETATM 109 H UNK 0 7.037 1.483 1.233 0.00 0.00 H+0 HETATM 110 H UNK 0 4.721 3.837 1.606 0.00 0.00 H+0 HETATM 111 H UNK 0 5.754 2.769 2.587 0.00 0.00 H+0 HETATM 112 H UNK 0 6.430 3.747 1.154 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 55 56 CONECT 3 2 4 36 57 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 58 CONECT 8 7 9 59 CONECT 9 8 10 11 60 CONECT 10 9 61 62 63 CONECT 11 9 12 24 64 CONECT 12 11 13 CONECT 13 12 14 22 65 CONECT 14 13 15 CONECT 15 14 16 17 66 CONECT 16 15 67 68 69 CONECT 17 15 18 70 71 CONECT 18 17 19 22 72 CONECT 19 18 20 21 CONECT 20 19 73 74 75 CONECT 21 19 76 77 78 CONECT 22 18 23 13 79 CONECT 23 22 80 CONECT 24 11 25 26 81 CONECT 25 24 82 83 84 CONECT 26 24 27 85 86 CONECT 27 26 28 29 87 CONECT 28 27 88 89 90 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 91 CONECT 32 31 33 92 CONECT 33 32 34 35 93 CONECT 34 33 35 CONECT 35 34 36 33 94 CONECT 36 35 37 38 3 CONECT 37 36 95 CONECT 38 36 39 96 97 CONECT 39 38 40 CONECT 40 39 41 49 98 CONECT 41 40 42 CONECT 42 41 43 44 99 CONECT 43 42 100 101 102 CONECT 44 42 45 46 103 CONECT 45 44 104 CONECT 46 44 47 49 105 CONECT 47 46 48 CONECT 48 47 106 107 108 CONECT 49 46 50 40 109 CONECT 50 49 51 CONECT 51 50 110 111 112 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 7 CONECT 59 8 CONECT 60 9 CONECT 61 10 CONECT 62 10 CONECT 63 10 CONECT 64 11 CONECT 65 13 CONECT 66 15 CONECT 67 16 CONECT 68 16 CONECT 69 16 CONECT 70 17 CONECT 71 17 CONECT 72 18 CONECT 73 20 CONECT 74 20 CONECT 75 20 CONECT 76 21 CONECT 77 21 CONECT 78 21 CONECT 79 22 CONECT 80 23 CONECT 81 24 CONECT 82 25 CONECT 83 25 CONECT 84 25 CONECT 85 26 CONECT 86 26 CONECT 87 27 CONECT 88 28 CONECT 89 28 CONECT 90 28 CONECT 91 31 CONECT 92 32 CONECT 93 33 CONECT 94 35 CONECT 95 37 CONECT 96 38 CONECT 97 38 CONECT 98 40 CONECT 99 42 CONECT 100 43 CONECT 101 43 CONECT 102 43 CONECT 103 44 CONECT 104 45 CONECT 105 46 CONECT 106 48 CONECT 107 48 CONECT 108 48 CONECT 109 49 CONECT 110 51 CONECT 111 51 CONECT 112 51 MASTER 0 0 0 0 0 0 0 0 112 0 230 0 END SMILES for NP0022163 (Mycinamicin II)[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@@]3([H])O[C@]3([H])\C([H])=C([H])/C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022163 (Mycinamicin II)InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13-,15-12-/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1 3D Structure for NP0022163 (Mycinamicin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H61NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 727.8890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 727.41429 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,3R,6Z,8S,9S,10S,12R,14Z,16R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,3R,6Z,8S,9S,10S,12R,14Z,16R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H]1OC(=O)\C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C/[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13-,15-12-/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WWIDEZOUVSJVHS-TYAVUQSGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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