Showing NP-Card for MBJ-0040 (NP0042766)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:20:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | MBJ-0040 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | MBJ-0040 is found in Chaetomium sp. f24230. MBJ-0040 was first documented in 2013 (Kawahara, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042766 (MBJ-0040)Mrv1652306212102203D 95102 0 0 0 0 999 V2000 3.4894 3.8265 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.5153 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.3908 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.0836 -0.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7366 -1.0529 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -2.2249 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.3667 -2.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6779 -4.6189 -2.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0402 -5.7273 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -5.1374 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -5.5492 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -5.9994 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -5.6340 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3046 -6.4357 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -4.2679 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.0224 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -3.3043 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3764 -3.5804 1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3982 -2.6855 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -1.4324 1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3270 -1.4934 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.5241 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 0.7935 3.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.9322 4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0255 5.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -2.2904 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -2.5537 6.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -3.2929 4.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -4.7441 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8559 2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.8185 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7631 -0.9369 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -1.1661 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 0.2547 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0967 0.4125 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.3410 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.5406 -1.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 2.3790 -0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4489 2.7379 0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4800 3.5770 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 3.1161 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 4.1839 -1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 5.3433 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 6.6612 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 7.6572 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 7.3451 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.0218 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 4.9963 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 1.5840 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1562 2.4037 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9123 3.7277 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 3.7358 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 4.2037 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 4.5674 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.3967 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -0.1518 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.8991 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -2.3776 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.6282 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -3.0367 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -4.3413 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -5.3865 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -6.0388 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -6.6102 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -5.1587 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -5.4388 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -5.8466 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -7.0668 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -6.1425 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -6.7046 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.4410 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -4.5933 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -0.5909 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.2394 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -0.4910 6.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -3.5150 6.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -5.3629 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -4.9028 4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -5.0998 5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -1.7877 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 1.8133 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 3.2897 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 1.8214 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 3.2769 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 2.1174 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 4.1353 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 6.9079 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 8.6911 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 8.1357 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 5.7950 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.3342 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 1.8231 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 3.5590 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 4.4506 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 4.1915 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 38 37 1 0 0 0 0 8 10 1 0 0 0 0 41 40 2 0 0 0 0 10 11 2 0 0 0 0 48 47 2 0 0 0 0 11 12 1 0 0 0 0 37 35 1 0 0 0 0 11 13 1 0 0 0 0 34 35 1 6 0 0 0 13 15 1 0 0 0 0 49 38 1 0 0 0 0 13 14 1 0 0 0 0 49 34 1 0 0 0 0 15 16 2 0 0 0 0 40 48 1 0 0 0 0 15 17 1 0 0 0 0 17 31 1 0 0 0 0 47 46 1 0 0 0 0 43 42 1 0 0 0 0 46 45 2 0 0 0 0 17 18 1 0 0 0 0 31 20 1 0 0 0 0 20 21 1 0 0 0 0 30 18 1 0 0 0 0 34 32 1 0 0 0 0 42 41 1 0 0 0 0 31 32 1 0 0 0 0 45 44 1 0 0 0 0 49 50 1 0 0 0 0 30 21 2 0 0 0 0 34 4 1 0 0 0 0 21 22 1 0 0 0 0 4 3 1 0 0 0 0 22 24 2 0 0 0 0 3 2 2 0 0 0 0 24 26 1 0 0 0 0 2 50 1 0 0 0 0 26 28 2 0 0 0 0 28 30 1 0 0 0 0 44 43 2 0 0 0 0 32 33 2 0 0 0 0 35 36 2 0 0 0 0 50 51 1 0 0 0 0 2 1 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 40 39 1 0 0 0 0 20 19 1 0 0 0 0 18 19 1 0 0 0 0 5 6 2 0 0 0 0 28 29 1 0 0 0 0 43 48 1 0 0 0 0 26 27 1 0 0 0 0 6 7 1 0 0 0 0 24 25 1 0 0 0 0 38 39 1 0 0 0 0 22 23 1 0 0 0 0 42 86 1 0 0 0 0 41 85 1 0 0 0 0 47 90 1 0 0 0 0 46 89 1 0 0 0 0 45 88 1 0 0 0 0 44 87 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 38 82 1 6 0 0 0 37 81 1 0 0 0 0 49 91 1 1 0 0 0 4 56 1 1 0 0 0 3 55 1 0 0 0 0 50 92 1 1 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 8 61 1 1 0 0 0 10 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 6 0 0 0 14 70 1 0 0 0 0 17 71 1 1 0 0 0 31 80 1 6 0 0 0 20 73 1 6 0 0 0 18 72 1 1 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 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 9 62 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 27 76 1 0 0 0 0 25 75 1 0 0 0 0 23 74 1 0 0 0 0 M END 3D MOL for NP0042766 (MBJ-0040)RDKit 3D 95102 0 0 0 0 0 0 0 0999 V2000 3.4894 3.8265 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.5153 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.3908 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.0836 -0.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7366 -1.0529 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -2.2249 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.3667 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -4.6189 -2.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0402 -5.7273 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -5.1374 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -5.5492 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -5.9994 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -5.6340 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3046 -6.4357 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -4.2679 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.0224 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -3.3043 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3764 -3.5804 1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3982 -2.6855 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -1.4324 1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3270 -1.4934 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.5241 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 0.7935 3.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.9322 4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0255 5.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -2.2904 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -2.5537 6.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -3.2929 4.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -4.7441 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8559 2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.8185 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7631 -0.9369 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -1.1661 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 0.2547 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0967 0.4125 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.3410 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.5406 -1.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 2.3790 -0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4489 2.7379 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 3.5770 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 3.1161 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 4.1839 -1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 5.3433 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 6.6612 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 7.6572 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 7.3451 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.0218 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 4.9963 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 1.5840 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1562 2.4037 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9123 3.7277 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 3.7358 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 4.2037 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 4.5674 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.3967 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -0.1518 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.8991 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -2.3776 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.6282 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -3.0367 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -4.3413 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -5.3865 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -6.0388 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -6.6102 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -5.1587 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -5.4388 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -5.8466 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -7.0668 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -6.1425 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -6.7046 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.4410 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -4.5933 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -0.5909 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.2394 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -0.4910 6.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -3.5150 6.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -5.3629 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -4.9028 4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -5.0998 5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -1.7877 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 1.8133 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 3.2897 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 1.8214 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 3.2769 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 2.1174 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 4.1353 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 6.9079 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 8.6911 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 8.1357 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 5.7950 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.3342 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 1.8231 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 3.5590 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 4.4506 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 4.1915 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 38 37 1 0 8 10 1 0 41 40 2 0 10 11 2 0 48 47 2 0 11 12 1 0 37 35 1 0 11 13 1 0 34 35 1 6 13 15 1 0 49 38 1 0 13 14 1 0 49 34 1 0 15 16 2 0 40 48 1 0 15 17 1 0 17 31 1 0 47 46 1 0 43 42 1 0 46 45 2 0 17 18 1 0 31 20 1 0 20 21 1 0 30 18 1 0 34 32 1 0 42 41 1 0 31 32 1 0 45 44 1 0 49 50 1 0 30 21 2 0 34 4 1 0 21 22 1 0 4 3 1 0 22 24 2 0 3 2 2 0 24 26 1 0 2 50 1 0 26 28 2 0 28 30 1 0 44 43 2 0 32 33 2 0 35 36 2 0 50 51 1 0 2 1 1 0 4 5 1 0 8 9 1 0 40 39 1 0 20 19 1 0 18 19 1 0 5 6 2 0 28 29 1 0 43 48 1 0 26 27 1 0 6 7 1 0 24 25 1 0 38 39 1 0 22 23 1 0 42 86 1 0 41 85 1 0 47 90 1 0 46 89 1 0 45 88 1 0 44 87 1 0 39 83 1 0 39 84 1 0 38 82 1 6 37 81 1 0 49 91 1 1 4 56 1 1 3 55 1 0 50 92 1 1 5 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 1 10 65 1 0 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 6 14 70 1 0 17 71 1 1 31 80 1 6 20 73 1 6 18 72 1 1 51 93 1 0 51 94 1 0 51 95 1 0 1 52 1 0 1 53 1 0 1 54 1 0 9 62 1 0 9 63 1 0 9 64 1 0 29 77 1 0 29 78 1 0 29 79 1 0 27 76 1 0 25 75 1 0 23 74 1 0 M END 3D SDF for NP0042766 (MBJ-0040)Mrv1652306212102203D 95102 0 0 0 0 999 V2000 3.4894 3.8265 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.5153 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.3908 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.0836 -0.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7366 -1.0529 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -2.2249 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.3667 -2.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6779 -4.6189 -2.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0402 -5.7273 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -5.1374 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -5.5492 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -5.9994 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -5.6340 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3046 -6.4357 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -4.2679 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.0224 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -3.3043 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3764 -3.5804 1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3982 -2.6855 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -1.4324 1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3270 -1.4934 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.5241 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 0.7935 3.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.9322 4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0255 5.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -2.2904 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -2.5537 6.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -3.2929 4.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -4.7441 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8559 2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.8185 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7631 -0.9369 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -1.1661 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 0.2547 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0967 0.4125 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.3410 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.5406 -1.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 2.3790 -0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4489 2.7379 0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4800 3.5770 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 3.1161 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 4.1839 -1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 5.3433 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 6.6612 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 7.6572 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 7.3451 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.0218 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 4.9963 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 1.5840 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1562 2.4037 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9123 3.7277 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 3.7358 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 4.2037 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 4.5674 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.3967 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -0.1518 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.8991 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -2.3776 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.6282 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -3.0367 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -4.3413 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -5.3865 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -6.0388 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -6.6102 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -5.1587 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -5.4388 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -5.8466 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -7.0668 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -6.1425 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -6.7046 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.4410 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -4.5933 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -0.5909 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.2394 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -0.4910 6.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -3.5150 6.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -5.3629 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -4.9028 4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -5.0998 5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -1.7877 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 1.8133 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 3.2897 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 1.8214 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 3.2769 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 2.1174 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 4.1353 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 6.9079 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 8.6911 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 8.1357 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 5.7950 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.3342 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 1.8231 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 3.5590 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 4.4506 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 4.1915 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 38 37 1 0 0 0 0 8 10 1 0 0 0 0 41 40 2 0 0 0 0 10 11 2 0 0 0 0 48 47 2 0 0 0 0 11 12 1 0 0 0 0 37 35 1 0 0 0 0 11 13 1 0 0 0 0 34 35 1 6 0 0 0 13 15 1 0 0 0 0 49 38 1 0 0 0 0 13 14 1 0 0 0 0 49 34 1 0 0 0 0 15 16 2 0 0 0 0 40 48 1 0 0 0 0 15 17 1 0 0 0 0 17 31 1 0 0 0 0 47 46 1 0 0 0 0 43 42 1 0 0 0 0 46 45 2 0 0 0 0 17 18 1 0 0 0 0 31 20 1 0 0 0 0 20 21 1 0 0 0 0 30 18 1 0 0 0 0 34 32 1 0 0 0 0 42 41 1 0 0 0 0 31 32 1 0 0 0 0 45 44 1 0 0 0 0 49 50 1 0 0 0 0 30 21 2 0 0 0 0 34 4 1 0 0 0 0 21 22 1 0 0 0 0 4 3 1 0 0 0 0 22 24 2 0 0 0 0 3 2 2 0 0 0 0 24 26 1 0 0 0 0 2 50 1 0 0 0 0 26 28 2 0 0 0 0 28 30 1 0 0 0 0 44 43 2 0 0 0 0 32 33 2 0 0 0 0 35 36 2 0 0 0 0 50 51 1 0 0 0 0 2 1 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 40 39 1 0 0 0 0 20 19 1 0 0 0 0 18 19 1 0 0 0 0 5 6 2 0 0 0 0 28 29 1 0 0 0 0 43 48 1 0 0 0 0 26 27 1 0 0 0 0 6 7 1 0 0 0 0 24 25 1 0 0 0 0 38 39 1 0 0 0 0 22 23 1 0 0 0 0 42 86 1 0 0 0 0 41 85 1 0 0 0 0 47 90 1 0 0 0 0 46 89 1 0 0 0 0 45 88 1 0 0 0 0 44 87 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 38 82 1 6 0 0 0 37 81 1 0 0 0 0 49 91 1 1 0 0 0 4 56 1 1 0 0 0 3 55 1 0 0 0 0 50 92 1 1 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 8 61 1 1 0 0 0 10 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 6 0 0 0 14 70 1 0 0 0 0 17 71 1 1 0 0 0 31 80 1 6 0 0 0 20 73 1 6 0 0 0 18 72 1 1 0 0 0 51 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 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 9 62 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 27 76 1 0 0 0 0 25 75 1 0 0 0 0 23 74 1 0 0 0 0 M END > <DATABASE_ID> NP0042766 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(O[H])C(O[H])=C(C2=C1[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])\[C@@]3([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(N([H])C(=O)[C@@]34C(=O)[C@]12[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H44N2O8/c1-17-9-8-10-23-14-18(2)20(4)31-26(15-22-16-42-25-12-7-6-11-24(22)25)43-40(50)41(23,31)39(49)30-29(34(46)32(44)19(3)13-17)37-27-21(5)33(45)36(48)35(47)28(27)38(30)51-37/h6-8,10-14,16-17,20,23,26,29-32,37-38,42,44-45,47-48H,9,15H2,1-5H3,(H,43,50)/b10-8+,19-13-/t17-,20-,23+,26+,29-,30+,31+,32-,37-,38+,41+/m1/s1 > <INCHI_KEY> OPGBISCAYSTCSJ-RUZDOQEDSA-N > <FORMULA> C41H44N2O8 > <MOLECULAR_WEIGHT> 692.809 > <EXACT_MASS> 692.309766385 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 74.53119306956854 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-[(1H-indol-3-yl)methyl]-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.0^{2,21}.0^{4,8}.0^{4,12}.0^{23,28}]nonacosa-10,13,17,23(28),24,26-hexaene-3,5,20-trione > <ALOGPS_LOGP> 4.76 > <JCHEM_LOGP> 5.603280116999999 > <ALOGPS_LOGS> -4.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.008886683731015 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.85091834824689 > <JCHEM_PKA_STRONGEST_BASIC> -3.750334261397998 > <JCHEM_POLAR_SURFACE_AREA> 169.18 > <JCHEM_REFRACTIVITY> 193.84809999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.43e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.0^{2,21}.0^{4,8}.0^{4,12}.0^{23,28}]nonacosa-10,13,17,23(28),24,26-hexaene-3,5,20-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042766 (MBJ-0040)RDKit 3D 95102 0 0 0 0 0 0 0 0999 V2000 3.4894 3.8265 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.5153 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.3908 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.0836 -0.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7366 -1.0529 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -2.2249 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.3667 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -4.6189 -2.2915 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0402 -5.7273 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -5.1374 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -5.5492 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -5.9994 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -5.6340 -0.4084 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3046 -6.4357 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -4.2679 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.0224 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -3.3043 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3764 -3.5804 1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3982 -2.6855 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -1.4324 1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3270 -1.4934 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.5241 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 0.7935 3.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.9322 4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0255 5.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -2.2904 5.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -2.5537 6.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -3.2929 4.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -4.7441 4.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -2.8559 2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.8185 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7631 -0.9369 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -1.1661 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 0.2547 -0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0967 0.4125 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.3410 -2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.5406 -1.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 2.3790 -0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4489 2.7379 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 3.5770 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 3.1161 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 4.1839 -1.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 5.3433 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 6.6612 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 7.6572 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 7.3451 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.0218 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 4.9963 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 1.5840 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1562 2.4037 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9123 3.7277 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 3.7358 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 4.2037 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 4.5674 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 1.3967 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -0.1518 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.8991 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -2.3776 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.6282 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 -3.0367 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -4.3413 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -5.3865 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -6.0388 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 -6.6102 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -5.1587 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -5.4388 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 -5.8466 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -7.0668 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -6.1425 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -6.7046 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.4410 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -4.5933 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 -0.5909 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.2394 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -0.4910 6.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -3.5150 6.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -5.3629 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -4.9028 4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -5.0998 5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -1.7877 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 1.8133 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 3.2897 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 1.8214 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 3.2769 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 2.1174 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 4.1353 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 6.9079 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 8.6911 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 8.1357 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 5.7950 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.3342 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 1.8231 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 3.5590 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 4.4506 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 4.1915 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 38 37 1 0 8 10 1 0 41 40 2 0 10 11 2 0 48 47 2 0 11 12 1 0 37 35 1 0 11 13 1 0 34 35 1 6 13 15 1 0 49 38 1 0 13 14 1 0 49 34 1 0 15 16 2 0 40 48 1 0 15 17 1 0 17 31 1 0 47 46 1 0 43 42 1 0 46 45 2 0 17 18 1 0 31 20 1 0 20 21 1 0 30 18 1 0 34 32 1 0 42 41 1 0 31 32 1 0 45 44 1 0 49 50 1 0 30 21 2 0 34 4 1 0 21 22 1 0 4 3 1 0 22 24 2 0 3 2 2 0 24 26 1 0 2 50 1 0 26 28 2 0 28 30 1 0 44 43 2 0 32 33 2 0 35 36 2 0 50 51 1 0 2 1 1 0 4 5 1 0 8 9 1 0 40 39 1 0 20 19 1 0 18 19 1 0 5 6 2 0 28 29 1 0 43 48 1 0 26 27 1 0 6 7 1 0 24 25 1 0 38 39 1 0 22 23 1 0 42 86 1 0 41 85 1 0 47 90 1 0 46 89 1 0 45 88 1 0 44 87 1 0 39 83 1 0 39 84 1 0 38 82 1 6 37 81 1 0 49 91 1 1 4 56 1 1 3 55 1 0 50 92 1 1 5 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 1 10 65 1 0 12 66 1 0 12 67 1 0 12 68 1 0 13 69 1 6 14 70 1 0 17 71 1 1 31 80 1 6 20 73 1 6 18 72 1 1 51 93 1 0 51 94 1 0 51 95 1 0 1 52 1 0 1 53 1 0 1 54 1 0 9 62 1 0 9 63 1 0 9 64 1 0 29 77 1 0 29 78 1 0 29 79 1 0 27 76 1 0 25 75 1 0 23 74 1 0 M END PDB for NP0042766 (MBJ-0040)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.489 3.826 -1.217 0.00 0.00 C+0 HETATM 2 C UNK 0 2.911 2.515 -0.776 0.00 0.00 C+0 HETATM 3 C UNK 0 3.073 1.391 -1.500 0.00 0.00 C+0 HETATM 4 C UNK 0 2.521 0.084 -0.980 0.00 0.00 C+0 HETATM 5 C UNK 0 2.737 -1.053 -1.961 0.00 0.00 C+0 HETATM 6 C UNK 0 3.298 -2.225 -1.619 0.00 0.00 C+0 HETATM 7 C UNK 0 3.544 -3.367 -2.570 0.00 0.00 C+0 HETATM 8 C UNK 0 2.678 -4.619 -2.292 0.00 0.00 C+0 HETATM 9 C UNK 0 3.040 -5.727 -3.284 0.00 0.00 C+0 HETATM 10 C UNK 0 2.848 -5.137 -0.875 0.00 0.00 C+0 HETATM 11 C UNK 0 1.876 -5.549 -0.030 0.00 0.00 C+0 HETATM 12 C UNK 0 2.248 -5.999 1.362 0.00 0.00 C+0 HETATM 13 C UNK 0 0.411 -5.634 -0.408 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.305 -6.436 0.525 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.287 -4.268 -0.542 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.953 -4.022 -1.552 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.207 -3.304 0.631 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.376 -3.580 1.582 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.398 -2.686 1.038 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.645 -1.432 1.104 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.327 -1.493 2.564 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.172 -0.524 3.518 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.332 0.794 3.231 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.838 -0.932 4.803 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.688 0.026 5.775 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.650 -2.290 5.120 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.324 -2.554 6.428 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.789 -3.293 4.149 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.581 -4.744 4.447 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.146 -2.856 2.878 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.454 -1.819 0.217 0.00 0.00 C+0 HETATM 32 C UNK 0 0.763 -0.937 0.445 0.00 0.00 C+0 HETATM 33 O UNK 0 1.519 -1.166 1.399 0.00 0.00 O+0 HETATM 34 C UNK 0 1.056 0.255 -0.474 0.00 0.00 C+0 HETATM 35 C UNK 0 0.097 0.413 -1.636 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.055 -0.341 -2.583 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.652 1.541 -1.474 0.00 0.00 N+0 HETATM 38 C UNK 0 -0.259 2.379 -0.381 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.449 2.738 0.526 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.480 3.577 -0.171 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.646 3.116 -0.752 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.313 4.184 -1.288 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.607 5.343 -1.068 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.903 6.661 -1.436 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.994 7.657 -1.069 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.838 7.345 -0.360 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.557 6.022 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.455 4.996 -0.362 0.00 0.00 C+0 HETATM 49 C UNK 0 0.845 1.584 0.355 0.00 0.00 C+0 HETATM 50 C UNK 0 2.156 2.404 0.542 0.00 0.00 C+0 HETATM 51 C UNK 0 1.912 3.728 1.276 0.00 0.00 C+0 HETATM 52 H UNK 0 4.028 3.736 -2.167 0.00 0.00 H+0 HETATM 53 H UNK 0 4.198 4.204 -0.474 0.00 0.00 H+0 HETATM 54 H UNK 0 2.697 4.567 -1.362 0.00 0.00 H+0 HETATM 55 H UNK 0 3.638 1.397 -2.429 0.00 0.00 H+0 HETATM 56 H UNK 0 3.160 -0.152 -0.114 0.00 0.00 H+0 HETATM 57 H UNK 0 2.402 -0.899 -2.987 0.00 0.00 H+0 HETATM 58 H UNK 0 3.628 -2.378 -0.592 0.00 0.00 H+0 HETATM 59 H UNK 0 4.609 -3.628 -2.510 0.00 0.00 H+0 HETATM 60 H UNK 0 3.370 -3.037 -3.602 0.00 0.00 H+0 HETATM 61 H UNK 0 1.634 -4.341 -2.471 0.00 0.00 H+0 HETATM 62 H UNK 0 2.896 -5.386 -4.315 0.00 0.00 H+0 HETATM 63 H UNK 0 4.085 -6.039 -3.175 0.00 0.00 H+0 HETATM 64 H UNK 0 2.409 -6.610 -3.135 0.00 0.00 H+0 HETATM 65 H UNK 0 3.881 -5.159 -0.525 0.00 0.00 H+0 HETATM 66 H UNK 0 1.684 -5.439 2.113 0.00 0.00 H+0 HETATM 67 H UNK 0 3.312 -5.847 1.577 0.00 0.00 H+0 HETATM 68 H UNK 0 2.039 -7.067 1.488 0.00 0.00 H+0 HETATM 69 H UNK 0 0.339 -6.143 -1.379 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.125 -6.705 0.071 0.00 0.00 H+0 HETATM 71 H UNK 0 0.760 -3.441 1.121 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.772 -4.593 1.661 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.258 -0.591 0.778 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.202 1.239 4.094 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.448 -0.491 6.572 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.246 -3.515 6.542 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.634 -5.363 3.546 0.00 0.00 H+0 HETATM 78 H UNK 0 0.410 -4.903 4.885 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.346 -5.100 5.143 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.754 -1.788 -0.829 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.333 1.813 -2.176 0.00 0.00 H+0 HETATM 82 H UNK 0 0.139 3.290 -0.843 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.932 1.821 0.884 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.094 3.277 1.412 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.057 2.117 -0.827 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.198 4.135 -1.772 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.806 6.908 -1.986 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.196 8.691 -1.339 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.146 8.136 -0.080 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.655 5.795 0.559 0.00 0.00 H+0 HETATM 91 H UNK 0 0.489 1.334 1.362 0.00 0.00 H+0 HETATM 92 H UNK 0 2.804 1.823 1.217 0.00 0.00 H+0 HETATM 93 H UNK 0 1.343 3.559 2.196 0.00 0.00 H+0 HETATM 94 H UNK 0 1.365 4.451 0.666 0.00 0.00 H+0 HETATM 95 H UNK 0 2.862 4.191 1.565 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 50 1 CONECT 3 4 2 55 CONECT 4 34 3 5 56 CONECT 5 4 6 57 CONECT 6 5 7 58 CONECT 7 8 6 59 60 CONECT 8 7 10 9 61 CONECT 9 8 62 63 64 CONECT 10 8 11 65 CONECT 11 10 12 13 CONECT 12 11 66 67 68 CONECT 13 11 15 14 69 CONECT 14 13 70 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 31 18 71 CONECT 18 17 30 19 72 CONECT 19 20 18 CONECT 20 31 21 19 73 CONECT 21 20 30 22 CONECT 22 21 24 23 CONECT 23 22 74 CONECT 24 22 26 25 CONECT 25 24 75 CONECT 26 24 28 27 CONECT 27 26 76 CONECT 28 26 30 29 CONECT 29 28 77 78 79 CONECT 30 18 21 28 CONECT 31 17 20 32 80 CONECT 32 34 31 33 CONECT 33 32 CONECT 34 35 49 32 4 CONECT 35 37 34 36 CONECT 36 35 CONECT 37 38 35 81 CONECT 38 37 49 39 82 CONECT 39 40 38 83 84 CONECT 40 41 48 39 CONECT 41 40 42 85 CONECT 42 43 41 86 CONECT 43 42 44 48 CONECT 44 45 43 87 CONECT 45 46 44 88 CONECT 46 47 45 89 CONECT 47 48 46 90 CONECT 48 47 40 43 CONECT 49 38 34 50 91 CONECT 50 49 2 51 92 CONECT 51 50 93 94 95 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 3 CONECT 56 4 CONECT 57 5 CONECT 58 6 CONECT 59 7 CONECT 60 7 CONECT 61 8 CONECT 62 9 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 12 CONECT 67 12 CONECT 68 12 CONECT 69 13 CONECT 70 14 CONECT 71 17 CONECT 72 18 CONECT 73 20 CONECT 74 23 CONECT 75 25 CONECT 76 27 CONECT 77 29 CONECT 78 29 CONECT 79 29 CONECT 80 31 CONECT 81 37 CONECT 82 38 CONECT 83 39 CONECT 84 39 CONECT 85 41 CONECT 86 42 CONECT 87 44 CONECT 88 45 CONECT 89 46 CONECT 90 47 CONECT 91 49 CONECT 92 50 CONECT 93 51 CONECT 94 51 CONECT 95 51 MASTER 0 0 0 0 0 0 0 0 95 0 204 0 END SMILES for NP0042766 (MBJ-0040)[H]OC1=C(O[H])C(O[H])=C(C2=C1[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])\[C@@]3([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(N([H])C(=O)[C@@]34C(=O)[C@]12[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])[H] INCHI for NP0042766 (MBJ-0040)InChI=1S/C41H44N2O8/c1-17-9-8-10-23-14-18(2)20(4)31-26(15-22-16-42-25-12-7-6-11-24(22)25)43-40(50)41(23,31)39(49)30-29(34(46)32(44)19(3)13-17)37-27-21(5)33(45)36(48)35(47)28(27)38(30)51-37/h6-8,10-14,16-17,20,23,26,29-32,37-38,42,44-45,47-48H,9,15H2,1-5H3,(H,43,50)/b10-8+,19-13-/t17-,20-,23+,26+,29-,30+,31+,32-,37-,38+,41+/m1/s1 3D Structure for NP0042766 (MBJ-0040) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H44N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 692.8090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 692.30977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-[(1H-indol-3-yl)methyl]-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.0^{2,21}.0^{4,8}.0^{4,12}.0^{23,28}]nonacosa-10,13,17,23(28),24,26-hexaene-3,5,20-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.0^{2,21}.0^{4,8}.0^{4,12}.0^{23,28}]nonacosa-10,13,17,23(28),24,26-hexaene-3,5,20-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(O[H])C(O[H])=C(C2=C1[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@]([H])(O[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])\[C@@]3([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(N([H])C(=O)[C@@]34C(=O)[C@]12[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H44N2O8/c1-17-9-8-10-23-14-18(2)20(4)31-26(15-22-16-42-25-12-7-6-11-24(22)25)43-40(50)41(23,31)39(49)30-29(34(46)32(44)19(3)13-17)37-27-21(5)33(45)36(48)35(47)28(27)38(30)51-37/h6-8,10-14,16-17,20,23,26,29-32,37-38,42,44-45,47-48H,9,15H2,1-5H3,(H,43,50)/b10-8+,19-13-/t17-,20-,23+,26+,29-,30+,31+,32-,37-,38+,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OPGBISCAYSTCSJ-RUZDOQEDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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