Showing NP-Card for Gobichelin B (NP0011446)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:08:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:08:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011446 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gobichelin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gobichelin B is found in Streptomyces sp. NRRL F-4415. It was first documented in 2013 (PMID: 23336063). Based on a literature review very few articles have been published on Gobichelin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011446 (Gobichelin B)Mrv1652307012121543D 92 94 0 0 0 0 999 V2000 -3.7406 0.4212 2.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 1.0337 2.5741 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3250 0.1713 2.1922 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2347 -0.3275 0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0672 0.6879 -0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9602 -0.0851 -1.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1788 -0.9700 -1.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.3867 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.8561 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.0788 -1.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5599 -2.4578 -0.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7671 -3.2669 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -3.6058 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -4.3247 0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -4.4216 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -3.8040 -1.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -0.1235 -0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.0369 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.8324 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.1708 1.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9937 2.3987 0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8341 2.7284 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 1.0019 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 1.7457 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 2.7461 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 1.5247 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5654 2.4421 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8126 2.3341 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1479 1.2898 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1482 0.3931 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 0.4954 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 -0.4813 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -0.7638 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -1.9380 -2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -0.0371 -1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.4056 -1.8751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0407 -1.8870 -1.9749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4668 -2.4911 -3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 0.1504 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.1566 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.3740 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 0.0408 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4889 1.5576 1.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8593 1.9408 1.6390 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8201 1.7113 0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7121 0.2800 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4415 -0.2898 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 -0.5193 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0613 -1.5459 1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 1.0393 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -0.5290 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 1.3330 3.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 2.0028 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.7191 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.7855 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -0.9951 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -1.0202 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.4855 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.1568 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.6987 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.9804 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -1.1587 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -3.0267 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -2.4974 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -3.3886 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -4.9547 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -3.7480 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 0.6879 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 1.1770 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 3.2965 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.2175 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 2.9909 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 0.1437 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 3.2695 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 3.0552 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 1.1972 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3962 -0.4522 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 -1.2271 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 1.0066 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 0.0071 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 -1.9622 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -2.3895 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -1.8489 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -1.2140 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 -0.2630 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 1.9425 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 2.0013 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9523 2.9780 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2093 1.2482 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4592 2.3178 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8415 1.9296 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3961 -0.4171 -0.6333 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 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 16 12 1 0 0 0 0 31 26 1 0 0 0 0 48 42 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 6 0 0 0 7 61 1 0 0 0 0 10 62 1 6 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 13 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 20 69 1 1 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 32 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 6 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 1 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 47 92 1 0 0 0 0 M END 3D MOL for NP0011446 (Gobichelin B)RDKit 3D 92 94 0 0 0 0 0 0 0 0999 V2000 -3.7406 0.4212 2.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 1.0337 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.1713 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -0.3275 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.6879 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.0851 -1.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1788 -0.9700 -1.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.3867 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.8561 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.0788 -1.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5599 -2.4578 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -3.2669 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -3.6058 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -4.3247 0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -4.4216 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -3.8040 -1.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -0.1235 -0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.0369 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.8324 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.1708 1.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9937 2.3987 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 2.7284 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 1.0019 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 1.7457 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 2.7461 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 1.5247 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5654 2.4421 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8126 2.3341 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1479 1.2898 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1482 0.3931 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 0.4954 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 -0.4813 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -0.7638 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -1.9380 -2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -0.0371 -1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.4056 -1.8751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0407 -1.8870 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -2.4911 -3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 0.1504 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.1566 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.3740 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 0.0408 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4889 1.5576 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8593 1.9408 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8201 1.7113 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7121 0.2800 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4415 -0.2898 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 -0.5193 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0613 -1.5459 1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 1.0393 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -0.5290 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 1.3330 3.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 2.0028 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.7191 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.7855 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -0.9951 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -1.0202 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.4855 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.1568 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.6987 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.9804 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -1.1587 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -3.0267 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -2.4974 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -3.3886 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -4.9547 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -3.7480 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 0.6879 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 1.1770 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 3.2965 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.2175 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 2.9909 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 0.1437 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 3.2695 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 3.0552 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 1.1972 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3962 -0.4522 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 -1.2271 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 1.0066 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 0.0071 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 -1.9622 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -2.3895 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -1.8489 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -1.2140 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 -0.2630 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 1.9425 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 2.0013 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9523 2.9780 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2093 1.2482 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4592 2.3178 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8415 1.9296 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3961 -0.4171 -0.6333 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 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 10 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 6 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 2 0 16 12 1 0 31 26 1 0 48 42 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 6 7 61 1 0 10 62 1 6 11 63 1 0 11 64 1 0 13 65 1 0 15 66 1 0 16 67 1 0 17 68 1 0 20 69 1 1 21 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 27 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 32 78 1 0 35 79 1 0 36 80 1 6 37 81 1 0 37 82 1 0 38 83 1 0 41 84 1 0 42 85 1 1 43 86 1 0 43 87 1 0 44 88 1 0 44 89 1 0 45 90 1 0 45 91 1 0 47 92 1 0 M END 3D SDF for NP0011446 (Gobichelin B)Mrv1652307012121543D 92 94 0 0 0 0 999 V2000 -3.7406 0.4212 2.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 1.0337 2.5741 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3250 0.1713 2.1922 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2347 -0.3275 0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0672 0.6879 -0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9602 -0.0851 -1.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1788 -0.9700 -1.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.3867 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.8561 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.0788 -1.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5599 -2.4578 -0.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7671 -3.2669 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -3.6058 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -4.3247 0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -4.4216 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -3.8040 -1.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -0.1235 -0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.0369 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.8324 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.1708 1.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9937 2.3987 0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8341 2.7284 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 1.0019 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 1.7457 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 2.7461 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 1.5247 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5654 2.4421 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8126 2.3341 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1479 1.2898 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1482 0.3931 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 0.4954 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 -0.4813 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -0.7638 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -1.9380 -2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -0.0371 -1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.4056 -1.8751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0407 -1.8870 -1.9749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4668 -2.4911 -3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 0.1504 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.1566 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.3740 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 0.0408 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4889 1.5576 1.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8593 1.9408 1.6390 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8201 1.7113 0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7121 0.2800 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4415 -0.2898 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 -0.5193 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0613 -1.5459 1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 1.0393 2.5771 H 0 0 0 0 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1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 2.9909 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 0.1437 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 3.2695 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 3.0552 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 1.1972 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3962 -0.4522 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 -1.2271 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 1.0066 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 0.0071 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 -1.9622 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -2.3895 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -1.8489 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -1.2140 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 -0.2630 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 1.9425 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 2.0013 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9523 2.9780 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2093 1.2482 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4592 2.3178 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8415 1.9296 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3961 -0.4171 -0.6333 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 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 16 12 1 0 0 0 0 31 26 1 0 0 0 0 48 42 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 6 60 1 6 0 0 0 7 61 1 0 0 0 0 10 62 1 6 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 13 65 1 0 0 0 0 15 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 20 69 1 1 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 23 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 32 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 6 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 1 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 47 92 1 0 0 0 0 M END > <DATABASE_ID> NP0011446 > <DATABASE_NAME> NP-MRD > <SMILES> [H]ON1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2O[H])C([H])([H])O[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H43N9O10/c31-10-4-3-7-19(26(44)38-23(15-41)28(46)35-20-8-5-11-39(49)30(20)48)34-27(45)21(12-17-13-32-16-33-17)36-29(47)22(14-40)37-25(43)18-6-1-2-9-24(18)42/h1-2,6,9,13,16,19-23,40-42,49H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,45)(H,35,46)(H,36,47)(H,37,43)(H,38,44)/t19-,20+,21+,22+,23+/m1/s1 > <INCHI_KEY> JIICBHNPXOJWNK-QCBQRGATSA-N > <FORMULA> C30H43N9O10 > <MOLECULAR_WEIGHT> 689.727 > <EXACT_MASS> 689.313288621 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 69.86403797140707 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2-hydroxyphenyl)formamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamide > <ALOGPS_LOGP> -1.48 > <JCHEM_LOGP> -5.499997349706889 > <ALOGPS_LOGS> -2.79 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 8.527737948181363 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.940177861292713 > <JCHEM_PKA_STRONGEST_BASIC> 10.188627597697261 > <JCHEM_POLAR_SURFACE_AREA> 301.42999999999995 > <JCHEM_REFRACTIVITY> 171.01930000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2-hydroxyphenyl)formamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011446 (Gobichelin B)RDKit 3D 92 94 0 0 0 0 0 0 0 0999 V2000 -3.7406 0.4212 2.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 1.0337 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.1713 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -0.3275 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.6879 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.0851 -1.6284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1788 -0.9700 -1.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.3867 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.8561 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.0788 -1.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5599 -2.4578 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -3.2669 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -3.6058 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -4.3247 0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -4.4216 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -3.8040 -1.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -0.1235 -0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.0369 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.8324 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 1.1708 1.2509 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9937 2.3987 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 2.7284 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 1.0019 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 1.7457 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 2.7461 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 1.5247 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5654 2.4421 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8126 2.3341 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1479 1.2898 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1482 0.3931 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 0.4954 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 -0.4813 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -0.7638 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -1.9380 -2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 -0.0371 -1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.4056 -1.8751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0407 -1.8870 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -2.4911 -3.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 0.1504 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.1566 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.3740 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 0.0408 0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4889 1.5576 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8593 1.9408 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8201 1.7113 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7121 0.2800 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4415 -0.2898 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 -0.5193 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0613 -1.5459 1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 1.0393 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -0.5290 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 1.3330 3.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 2.0028 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.7191 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.7855 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -0.9951 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -1.0202 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.4855 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.1568 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.6987 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.9804 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -1.1587 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -3.0267 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -2.4974 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -3.3886 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -4.9547 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -3.7480 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 0.6879 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 1.1770 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 3.2965 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.2175 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 2.9909 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 0.1437 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 3.2695 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 3.0552 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 1.1972 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3962 -0.4522 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 -1.2271 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 1.0066 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 0.0071 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 -1.9622 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -2.3895 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -1.8489 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -1.2140 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 -0.2630 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 1.9425 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 2.0013 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9523 2.9780 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2093 1.2482 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4592 2.3178 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8415 1.9296 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3961 -0.4171 -0.6333 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 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 10 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 6 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 2 0 16 12 1 0 31 26 1 0 48 42 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 6 7 61 1 0 10 62 1 6 11 63 1 0 11 64 1 0 13 65 1 0 15 66 1 0 16 67 1 0 17 68 1 0 20 69 1 1 21 70 1 0 21 71 1 0 22 72 1 0 23 73 1 0 27 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 32 78 1 0 35 79 1 0 36 80 1 6 37 81 1 0 37 82 1 0 38 83 1 0 41 84 1 0 42 85 1 1 43 86 1 0 43 87 1 0 44 88 1 0 44 89 1 0 45 90 1 0 45 91 1 0 47 92 1 0 M END PDB for NP0011446 (Gobichelin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 N UNK 0 -3.741 0.421 2.490 0.00 0.00 N+0 HETATM 2 C UNK 0 -2.475 1.034 2.574 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.325 0.171 2.192 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.235 -0.328 0.806 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.067 0.688 -0.267 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.960 -0.085 -1.628 0.00 0.00 C+0 HETATM 7 N UNK 0 0.179 -0.970 -1.421 0.00 0.00 N+0 HETATM 8 C UNK 0 1.438 -0.387 -1.472 0.00 0.00 C+0 HETATM 9 O UNK 0 1.563 0.856 -1.763 0.00 0.00 O+0 HETATM 10 C UNK 0 2.753 -1.079 -1.187 0.00 0.00 C+0 HETATM 11 C UNK 0 2.560 -2.458 -0.731 0.00 0.00 C+0 HETATM 12 C UNK 0 3.767 -3.267 -0.432 0.00 0.00 C+0 HETATM 13 C UNK 0 4.345 -3.606 0.751 0.00 0.00 C+0 HETATM 14 N UNK 0 5.464 -4.325 0.532 0.00 0.00 N+0 HETATM 15 C UNK 0 5.571 -4.422 -0.787 0.00 0.00 C+0 HETATM 16 N UNK 0 4.572 -3.804 -1.411 0.00 0.00 N+0 HETATM 17 N UNK 0 3.501 -0.124 -0.480 0.00 0.00 N+0 HETATM 18 C UNK 0 3.891 -0.037 0.850 0.00 0.00 C+0 HETATM 19 O UNK 0 3.643 -0.832 1.722 0.00 0.00 O+0 HETATM 20 C UNK 0 4.726 1.171 1.251 0.00 0.00 C+0 HETATM 21 C UNK 0 3.994 2.399 0.902 0.00 0.00 C+0 HETATM 22 O UNK 0 3.834 2.728 -0.404 0.00 0.00 O+0 HETATM 23 N UNK 0 6.075 1.002 0.835 0.00 0.00 N+0 HETATM 24 C UNK 0 7.207 1.746 1.122 0.00 0.00 C+0 HETATM 25 O UNK 0 7.061 2.746 1.920 0.00 0.00 O+0 HETATM 26 C UNK 0 8.527 1.525 0.601 0.00 0.00 C+0 HETATM 27 C UNK 0 9.565 2.442 0.869 0.00 0.00 C+0 HETATM 28 C UNK 0 10.813 2.334 0.336 0.00 0.00 C+0 HETATM 29 C UNK 0 11.148 1.290 -0.517 0.00 0.00 C+0 HETATM 30 C UNK 0 10.148 0.393 -0.773 0.00 0.00 C+0 HETATM 31 C UNK 0 8.866 0.495 -0.235 0.00 0.00 C+0 HETATM 32 O UNK 0 7.969 -0.481 -0.580 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.215 -0.764 -1.925 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.213 -1.938 -2.329 0.00 0.00 O+0 HETATM 35 N UNK 0 -3.403 -0.037 -1.717 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.779 -0.406 -1.875 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.041 -1.887 -1.975 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.467 -2.491 -3.082 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.503 0.150 -0.681 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.990 1.157 -0.110 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.669 -0.374 -0.166 0.00 0.00 N+0 HETATM 42 C UNK 0 -7.406 0.041 0.999 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.489 1.558 1.112 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.859 1.941 1.639 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.820 1.711 0.447 0.00 0.00 C+0 HETATM 46 N UNK 0 -9.712 0.280 0.165 0.00 0.00 N+0 HETATM 47 O UNK 0 -10.441 -0.290 -0.789 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.801 -0.519 0.958 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.061 -1.546 1.543 0.00 0.00 O+0 HETATM 50 H UNK 0 -4.551 1.039 2.577 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.850 -0.529 2.188 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.312 1.333 3.642 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.462 2.003 2.007 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.283 -0.719 2.896 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.393 0.786 2.441 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.326 -0.995 0.756 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.085 -1.020 0.629 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.782 1.486 -0.355 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.050 1.157 -0.193 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.721 0.699 -2.344 0.00 0.00 H+0 HETATM 61 H UNK 0 0.046 -1.980 -1.240 0.00 0.00 H+0 HETATM 62 H UNK 0 3.240 -1.159 -2.247 0.00 0.00 H+0 HETATM 63 H UNK 0 1.889 -3.027 -1.448 0.00 0.00 H+0 HETATM 64 H UNK 0 1.954 -2.497 0.225 0.00 0.00 H+0 HETATM 65 H UNK 0 3.998 -3.389 1.761 0.00 0.00 H+0 HETATM 66 H UNK 0 6.401 -4.955 -1.286 0.00 0.00 H+0 HETATM 67 H UNK 0 4.443 -3.748 -2.426 0.00 0.00 H+0 HETATM 68 H UNK 0 3.865 0.688 -1.110 0.00 0.00 H+0 HETATM 69 H UNK 0 4.754 1.177 2.386 0.00 0.00 H+0 HETATM 70 H UNK 0 4.278 3.297 1.543 0.00 0.00 H+0 HETATM 71 H UNK 0 2.921 2.217 1.287 0.00 0.00 H+0 HETATM 72 H UNK 0 4.674 2.991 -0.860 0.00 0.00 H+0 HETATM 73 H UNK 0 6.188 0.144 0.199 0.00 0.00 H+0 HETATM 74 H UNK 0 9.308 3.269 1.540 0.00 0.00 H+0 HETATM 75 H UNK 0 11.612 3.055 0.539 0.00 0.00 H+0 HETATM 76 H UNK 0 12.133 1.197 -0.949 0.00 0.00 H+0 HETATM 77 H UNK 0 10.396 -0.452 -1.449 0.00 0.00 H+0 HETATM 78 H UNK 0 8.226 -1.227 -1.188 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.301 1.007 -1.403 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.203 0.007 -2.805 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.154 -1.962 -2.155 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.835 -2.389 -1.025 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.582 -1.849 -3.841 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.089 -1.214 -0.678 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.928 -0.263 1.957 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.691 1.942 1.773 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.376 2.001 0.089 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.952 2.978 1.943 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.209 1.248 2.436 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.459 2.318 -0.418 0.00 0.00 H+0 HETATM 91 H UNK 0 -10.841 1.930 0.764 0.00 0.00 H+0 HETATM 92 H UNK 0 -11.396 -0.417 -0.633 0.00 0.00 H+0 CONECT 1 2 50 51 CONECT 2 1 3 52 53 CONECT 3 2 4 54 55 CONECT 4 3 5 56 57 CONECT 5 4 6 58 59 CONECT 6 5 7 33 60 CONECT 7 6 8 61 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 17 62 CONECT 11 10 12 63 64 CONECT 12 11 13 16 CONECT 13 12 14 65 CONECT 14 13 15 CONECT 15 14 16 66 CONECT 16 15 12 67 CONECT 17 10 18 68 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 23 69 CONECT 21 20 22 70 71 CONECT 22 21 72 CONECT 23 20 24 73 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 74 CONECT 28 27 29 75 CONECT 29 28 30 76 CONECT 30 29 31 77 CONECT 31 30 32 26 CONECT 32 31 78 CONECT 33 6 34 35 CONECT 34 33 CONECT 35 33 36 79 CONECT 36 35 37 39 80 CONECT 37 36 38 81 82 CONECT 38 37 83 CONECT 39 36 40 41 CONECT 40 39 CONECT 41 39 42 84 CONECT 42 41 43 48 85 CONECT 43 42 44 86 87 CONECT 44 43 45 88 89 CONECT 45 44 46 90 91 CONECT 46 45 47 48 CONECT 47 46 92 CONECT 48 46 49 42 CONECT 49 48 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 2 CONECT 54 3 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 7 CONECT 62 10 CONECT 63 11 CONECT 64 11 CONECT 65 13 CONECT 66 15 CONECT 67 16 CONECT 68 17 CONECT 69 20 CONECT 70 21 CONECT 71 21 CONECT 72 22 CONECT 73 23 CONECT 74 27 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 32 CONECT 79 35 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 38 CONECT 84 41 CONECT 85 42 CONECT 86 43 CONECT 87 43 CONECT 88 44 CONECT 89 44 CONECT 90 45 CONECT 91 45 CONECT 92 47 MASTER 0 0 0 0 0 0 0 0 92 0 188 0 END SMILES for NP0011446 (Gobichelin B)[H]ON1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2O[H])C([H])([H])O[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0011446 (Gobichelin B)InChI=1S/C30H43N9O10/c31-10-4-3-7-19(26(44)38-23(15-41)28(46)35-20-8-5-11-39(49)30(20)48)34-27(45)21(12-17-13-32-16-33-17)36-29(47)22(14-40)37-25(43)18-6-1-2-9-24(18)42/h1-2,6,9,13,16,19-23,40-42,49H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,45)(H,35,46)(H,36,47)(H,37,43)(H,38,44)/t19-,20+,21+,22+,23+/m1/s1 3D Structure for NP0011446 (Gobichelin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H43N9O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 689.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 689.31329 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2-hydroxyphenyl)formamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2-hydroxyphenyl)formamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | NCCCC[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)C1=CC=CC=C1O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H43N9O10/c31-10-4-3-7-19(26(44)38-23(15-41)28(46)35-20-8-5-11-39(49)30(20)48)34-27(45)21(12-17-13-32-16-33-17)36-29(47)22(14-40)37-25(43)18-6-1-2-9-24(18)42/h1-2,6,9,13,16,19-23,40-42,49H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,45)(H,35,46)(H,36,47)(H,37,43)(H,38,44)/t19-,20+,21+,22+,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JIICBHNPXOJWNK-QCBQRGATSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA020350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 59702145 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102107335 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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