Showing NP-Card for Quinoxapeptin B (NP0023111)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:13:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quinoxapeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quinoxapeptin B is found in Actinomycete sp. MA7095 (ATCC 55599) and bacterium. Based on a literature review very few articles have been published on N-[(3R,7S,16S,17S,23R,27S,36S)-37-(acetyloxy)-15,35-dihydroxy-23-{[hydroxy(6-methoxyquinoxalin-2-yl)methylidene]amino}-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-17-[(1R,2R)-2-methylcyclopropanecarbonyloxy]-2,6,9,12,22,26,29,32-octaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0¹⁶,²¹]Tetraconta-14,19,34,39-tetraen-3-yl]-6-methoxyquinoxaline-2-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023111 (Quinoxapeptin B)
Mrv1652307042108143D
183190 0 0 0 0 999 V2000
14.6575 -1.4158 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4909 -0.1539 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 0.0642 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 0.3081 3.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.8936 -0.7537 4.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023111 (Quinoxapeptin B)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
14.6575 -1.4158 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6803 -1.1830 2.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3437 -0.9807 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8181 -0.9883 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4733 -0.7821 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 -0.5620 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3086 -0.3670 1.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4909 -0.1539 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 0.0642 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 0.3081 3.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.0043 0.9581 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 0.2139 0.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6235 -1.1962 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 -2.0716 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -3.2458 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
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95181 1 0
100182 1 0
103183 1 0
M END
3D SDF for NP0023111 (Quinoxapeptin B)
Mrv1652307042108143D
183190 0 0 0 0 999 V2000
14.6575 -1.4158 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6803 -1.1830 2.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3437 -0.9807 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8181 -0.9883 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4733 -0.7821 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 -0.5620 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3086 -0.3670 1.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4909 -0.1539 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 0.0642 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 0.3081 3.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.0043 0.9581 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 0.2139 0.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6235 -1.1962 0.2861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8172 -2.0716 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -3.2458 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -3.3260 2.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -4.5362 1.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6133 -4.4827 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9290 -4.1832 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 -3.7145 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0451 -5.8397 -0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 -5.4232 0.8801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -6.7348 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -5.2088 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 -6.0587 -0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9828 3.3856 -1.6271 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 2.0568 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 4.2126 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 3.6827 -3.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 5.6259 -2.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5281 5.9246 -0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 7.2321 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 5.0069 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 4.9090 1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 4.1107 -0.0988 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4726 4.7385 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 4.1029 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1726 4.4277 1.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 3.0901 -0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5236 3.8382 -0.7696 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9093 5.0043 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 6.2744 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 7.5002 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3395 6.3684 -0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9513 2.9952 -1.9437 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7706 2.9533 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6641 2.5695 -2.2675 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 2.2426 -0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 1.0950 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 0.7897 -1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9845 -0.1409 3.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3086 -0.3414 3.9894 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1416 -0.5575 2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4965 -0.7642 3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -1.8545 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2258 -2.0904 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9820 -0.4303 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5185 -1.1595 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0649 -0.7902 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1909 -0.2032 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 0.5105 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -1.4235 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -1.0395 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 -5.0492 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 -3.7164 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -3.5821 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 -5.1138 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 -4.3135 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0254 -2.9526 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 -3.1903 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2474 -6.0207 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 -7.0406 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -6.7065 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -7.5301 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -3.2679 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -3.6625 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 -6.5315 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9852 -6.3105 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -6.4976 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 -2.0024 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -1.9041 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -2.6623 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 -3.0182 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 -3.8347 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8338 -8.1354 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 -8.9618 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5705 -7.2376 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 -6.6095 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 -8.4220 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 -9.2729 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4844 -9.4040 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 -4.5928 -4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 -3.0676 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6972 -3.0042 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.7393 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2156 2.0214 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 3.1836 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7226 5.0159 3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5482 6.0537 3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8796 5.7421 5.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6590 6.2336 5.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4117 1.6947 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7587 0.2206 3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 1.7046 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 0.3265 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5111 3.3186 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 5.5588 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 3.7831 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 4.3385 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 5.8372 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5420 4.7778 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 6.6787 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 1.2896 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 2.0930 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 1.7854 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 6.3647 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3038 5.8611 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 7.7618 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 7.8649 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4929 7.1701 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 3.9839 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 3.1395 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 5.8014 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 2.4719 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 4.1026 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0911 8.4102 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 7.4938 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 7.6381 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8318 3.4252 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2579 1.9772 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 3.2140 -3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 0.0353 4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8936 -0.7537 4.1888 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 2 0 0 0 0
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5 6 2 0 0 0 0
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15 16 2 0 0 0 0
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31 32 1 0 0 0 0
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50 66 1 0 0 0 0
66 67 1 0 0 0 0
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70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
71 74 1 1 0 0 0
70 75 1 0 0 0 0
75 76 1 0 0 0 0
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79 80 1 0 0 0 0
80 81 1 0 0 0 0
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82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 2 0 0 0 0
89 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
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98 99 2 0 0 0 0
8100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103 3 1 0 0 0 0
102 6 1 0 0 0 0
98 12 1 0 0 0 0
47 35 1 0 0 0 0
65 54 1 0 0 0 0
97 88 1 0 0 0 0
42 40 1 0 0 0 0
64 57 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
1106 1 0 0 0 0
4107 1 0 0 0 0
5108 1 0 0 0 0
11109 1 0 0 0 0
12110 1 1 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
17113 1 1 0 0 0
19114 1 0 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
20117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
21120 1 0 0 0 0
23121 1 0 0 0 0
23122 1 0 0 0 0
23123 1 0 0 0 0
26124 1 0 0 0 0
26125 1 0 0 0 0
28126 1 0 0 0 0
28127 1 0 0 0 0
28128 1 0 0 0 0
31129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 0 0 0 0
35132 1 1 0 0 0
36133 1 6 0 0 0
40134 1 6 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
42137 1 1 0 0 0
43138 1 0 0 0 0
43139 1 0 0 0 0
43140 1 0 0 0 0
44141 1 0 0 0 0
44142 1 0 0 0 0
45143 1 0 0 0 0
50144 1 1 0 0 0
51145 1 0 0 0 0
55146 1 0 0 0 0
58147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 0 0 0 0
63152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
70155 1 1 0 0 0
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73160 1 0 0 0 0
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79167 1 0 0 0 0
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85173 1 0 0 0 0
88174 1 1 0 0 0
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92176 1 0 0 0 0
92177 1 0 0 0 0
92178 1 0 0 0 0
94179 1 0 0 0 0
94180 1 0 0 0 0
95181 1 0 0 0 0
100182 1 0 0 0 0
103183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023111
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@]2([H])OC(=O)[C@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])N=C3C([H])=C(OC([H])([H])[H])C([H])=C([H])C3=N2)C([H])([H])OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@@]2([H])OC(=O)C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3N=C2[H])C([H])([H])OC1=O)C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H80N16O22/c1-32-21-36(32)61(93)103-46-18-20-71-81-52(46)58(90)69-27-48(84)77(8)29-50(86)79(10)53(64(3,4)96)62(94)100-30-43(74-55(87)41-24-66-39-22-34(98-11)13-15-37(39)72-41)59(91)80-51(45(17-19-70-80)102-33(2)82)57(89)68-26-47(83)76(7)28-49(85)78(9)54(65(5,6)97)63(95)101-31-44(60(81)92)75-56(88)42-25-67-40-23-35(99-12)14-16-38(40)73-42/h13-16,19-20,22-25,32,36,43-46,51-54,96-97H,17-18,21,26-31H2,1-12H3,(H,68,89)(H,69,90)(H,74,87)(H,75,88)/t32-,36-,43-,44-,45-,46+,51+,52+,53-,54-/m1/s1
> <INCHI_KEY>
MQKVZMVMMDIFJL-RUHDUUAPSA-N
> <FORMULA>
C65H80N16O22
> <MOLECULAR_WEIGHT>
1437.445
> <EXACT_MASS>
1436.56330828
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
144.9686485570383
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,7S,16S,17S,23R,27S,36S,37R)-37-(acetyloxy)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate
> <ALOGPS_LOGP>
1.75
> <JCHEM_LOGP>
-5.845715358999994
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.356107260424682
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.232289511918902
> <JCHEM_PKA_STRONGEST_BASIC>
0.901616315364333
> <JCHEM_POLAR_SURFACE_AREA>
478.66
> <JCHEM_REFRACTIVITY>
346.7952000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.47e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,7S,16S,17S,23R,27S,36S,37R)-37-(acetyloxy)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023111 (Quinoxapeptin B)
RDKit 3D
183190 0 0 0 0 0 0 0 0999 V2000
14.6575 -1.4158 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6803 -1.1830 2.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3437 -0.9807 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8181 -0.9883 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4733 -0.7821 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6147 -0.5620 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3086 -0.3670 1.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4909 -0.1539 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 0.0642 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 0.3081 3.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.0043 0.9581 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 0.2139 0.6433 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6235 -1.1962 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 -2.0716 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -3.2458 1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -3.3260 2.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -4.5362 1.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6133 -4.4827 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9290 -4.1832 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 -3.7145 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0451 -5.8397 -0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 -5.4232 0.8801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -6.7348 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -5.2088 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 -6.0587 -0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 -4.0898 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8846 -4.6038 0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 -6.0652 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -3.8377 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -4.3837 0.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2324 -2.4580 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -2.4185 -1.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -2.0867 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -1.2399 -3.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0481 -2.6294 -1.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3255 -3.7340 -2.8730 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3237 -5.0280 -2.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 -6.0649 -2.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 -5.8453 -3.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 -7.3955 -1.9983 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6873 -7.9071 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -7.4787 -0.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7066 -8.6873 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5589 -3.5828 -3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6413 -2.7868 -3.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -1.8914 -2.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0609 -1.5977 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 -0.2614 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 0.7311 -2.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 0.1361 -0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2606 0.9988 0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2498 0.4974 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023111 (Quinoxapeptin B)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 14.658 -1.416 1.381 0.00 0.00 C+0 HETATM 2 O UNK 0 13.680 -1.183 2.361 0.00 0.00 O+0 HETATM 3 C UNK 0 12.344 -0.981 2.109 0.00 0.00 C+0 HETATM 4 C UNK 0 11.818 -0.988 0.819 0.00 0.00 C+0 HETATM 5 C UNK 0 10.473 -0.782 0.600 0.00 0.00 C+0 HETATM 6 C UNK 0 9.615 -0.562 1.685 0.00 0.00 C+0 HETATM 7 N UNK 0 8.309 -0.367 1.418 0.00 0.00 N+0 HETATM 8 C UNK 0 7.491 -0.154 2.474 0.00 0.00 C+0 HETATM 9 C UNK 0 6.069 0.064 2.272 0.00 0.00 C+0 HETATM 10 O UNK 0 5.304 0.308 3.260 0.00 0.00 O+0 HETATM 11 N UNK 0 5.544 0.004 0.958 0.00 0.00 N+0 HETATM 12 C UNK 0 4.154 0.214 0.643 0.00 0.00 C+0 HETATM 13 C UNK 0 3.624 -1.196 0.286 0.00 0.00 C+0 HETATM 14 O UNK 0 3.817 -2.072 1.318 0.00 0.00 O+0 HETATM 15 C UNK 0 3.344 -3.246 1.741 0.00 0.00 C+0 HETATM 16 O UNK 0 2.561 -3.326 2.732 0.00 0.00 O+0 HETATM 17 C UNK 0 3.673 -4.536 1.123 0.00 0.00 C+0 HETATM 18 C UNK 0 4.613 -4.483 -0.060 0.00 0.00 C+0 HETATM 19 C UNK 0 3.929 -4.183 -1.353 0.00 0.00 C+0 HETATM 20 C UNK 0 5.858 -3.715 0.216 0.00 0.00 C+0 HETATM 21 O UNK 0 5.045 -5.840 -0.186 0.00 0.00 O+0 HETATM 22 N UNK 0 2.564 -5.423 0.880 0.00 0.00 N+0 HETATM 23 C UNK 0 2.590 -6.735 1.560 0.00 0.00 C+0 HETATM 24 C UNK 0 1.450 -5.209 0.055 0.00 0.00 C+0 HETATM 25 O UNK 0 1.178 -6.059 -0.880 0.00 0.00 O+0 HETATM 26 C UNK 0 0.471 -4.090 0.085 0.00 0.00 C+0 HETATM 27 N UNK 0 -0.885 -4.604 0.257 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.028 -6.065 0.362 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.049 -3.838 0.329 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.055 -4.384 0.914 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.232 -2.458 -0.204 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.494 -2.418 -1.620 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.706 -2.087 -2.256 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.694 -1.240 -3.217 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.048 -2.629 -1.921 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.325 -3.734 -2.873 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.324 -5.028 -2.240 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.494 -6.065 -2.663 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.740 -5.845 -3.627 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.496 -7.396 -1.998 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.687 -7.907 -1.312 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.412 -7.479 -0.516 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.707 -8.687 0.101 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.559 -3.583 -3.717 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.641 -2.787 -3.114 0.00 0.00 C+0 HETATM 46 N UNK 0 -7.390 -1.891 -2.280 0.00 0.00 N+0 HETATM 47 N UNK 0 -6.061 -1.598 -1.875 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.862 -0.261 -1.441 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.172 0.731 -2.185 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.284 0.136 -0.095 0.00 0.00 C+0 HETATM 51 N UNK 0 -6.261 0.999 0.575 0.00 0.00 N+0 HETATM 52 C UNK 0 -7.250 0.497 1.442 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.321 -0.724 1.655 0.00 0.00 O+0 HETATM 54 C UNK 0 -8.198 1.387 2.089 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.950 2.747 2.208 0.00 0.00 C+0 HETATM 56 N UNK 0 -8.858 3.579 2.774 0.00 0.00 N+0 HETATM 57 C UNK 0 -10.044 3.115 3.248 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.969 3.972 3.813 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.181 3.448 4.272 0.00 0.00 C+0 HETATM 60 O UNK 0 -13.111 4.297 4.838 0.00 0.00 O+0 HETATM 61 C UNK 0 -12.812 5.676 4.948 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.470 2.090 4.171 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.517 1.283 3.602 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.295 1.771 3.132 0.00 0.00 C+0 HETATM 65 N UNK 0 -9.387 0.952 2.569 0.00 0.00 N+0 HETATM 66 C UNK 0 -4.013 0.911 -0.244 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.072 1.644 -1.458 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.092 2.384 -2.019 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.669 2.197 -3.215 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.367 3.526 -1.319 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.098 4.739 -1.672 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.489 4.572 -1.017 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.407 4.874 -3.149 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.650 5.929 -1.116 0.00 0.00 O+0 HETATM 75 N UNK 0 -0.983 3.386 -1.627 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.501 2.057 -1.155 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.077 4.213 -2.264 0.00 0.00 C+0 HETATM 78 O UNK 0 0.570 3.683 -3.254 0.00 0.00 O+0 HETATM 79 C UNK 0 0.288 5.626 -2.004 0.00 0.00 C+0 HETATM 80 N UNK 0 0.528 5.925 -0.605 0.00 0.00 N+0 HETATM 81 C UNK 0 0.132 7.232 -0.117 0.00 0.00 C+0 HETATM 82 C UNK 0 1.123 5.007 0.268 0.00 0.00 C+0 HETATM 83 O UNK 0 0.694 4.909 1.452 0.00 0.00 O+0 HETATM 84 C UNK 0 2.256 4.111 -0.099 0.00 0.00 C+0 HETATM 85 N UNK 0 3.473 4.739 0.360 0.00 0.00 N+0 HETATM 86 C UNK 0 4.674 4.103 0.742 0.00 0.00 C+0 HETATM 87 O UNK 0 5.173 4.428 1.868 0.00 0.00 O+0 HETATM 88 C UNK 0 5.433 3.090 -0.018 0.00 0.00 C+0 HETATM 89 C UNK 0 6.524 3.838 -0.770 0.00 0.00 C+0 HETATM 90 O UNK 0 5.909 5.004 -1.326 0.00 0.00 O+0 HETATM 91 C UNK 0 6.365 6.274 -1.038 0.00 0.00 C+0 HETATM 92 C UNK 0 5.749 7.500 -1.608 0.00 0.00 C+0 HETATM 93 O UNK 0 7.340 6.368 -0.263 0.00 0.00 O+0 HETATM 94 C UNK 0 6.951 2.995 -1.944 0.00 0.00 C+0 HETATM 95 C UNK 0 5.771 2.953 -2.861 0.00 0.00 C+0 HETATM 96 N UNK 0 4.664 2.570 -2.268 0.00 0.00 N+0 HETATM 97 N UNK 0 4.676 2.243 -0.879 0.00 0.00 N+0 HETATM 98 C UNK 0 3.934 1.095 -0.498 0.00 0.00 C+0 HETATM 99 O UNK 0 2.944 0.790 -1.247 0.00 0.00 O+0 HETATM 100 C UNK 0 7.984 -0.141 3.756 0.00 0.00 C+0 HETATM 101 N UNK 0 9.309 -0.341 3.989 0.00 0.00 N+0 HETATM 102 C UNK 0 10.142 -0.558 2.942 0.00 0.00 C+0 HETATM 103 C UNK 0 11.496 -0.764 3.163 0.00 0.00 C+0 HETATM 104 H UNK 0 15.566 -1.855 1.869 0.00 0.00 H+0 HETATM 105 H UNK 0 14.226 -2.090 0.615 0.00 0.00 H+0 HETATM 106 H UNK 0 14.982 -0.430 0.958 0.00 0.00 H+0 HETATM 107 H UNK 0 12.518 -1.159 -0.002 0.00 0.00 H+0 HETATM 108 H UNK 0 10.065 -0.790 -0.411 0.00 0.00 H+0 HETATM 109 H UNK 0 6.191 -0.203 0.175 0.00 0.00 H+0 HETATM 110 H UNK 0 3.574 0.510 1.511 0.00 0.00 H+0 HETATM 111 H UNK 0 4.203 -1.424 -0.662 0.00 0.00 H+0 HETATM 112 H UNK 0 2.592 -1.040 -0.079 0.00 0.00 H+0 HETATM 113 H UNK 0 4.320 -5.049 1.925 0.00 0.00 H+0 HETATM 114 H UNK 0 4.618 -3.716 -2.108 0.00 0.00 H+0 HETATM 115 H UNK 0 3.006 -3.582 -1.217 0.00 0.00 H+0 HETATM 116 H UNK 0 3.558 -5.114 -1.875 0.00 0.00 H+0 HETATM 117 H UNK 0 6.792 -4.314 0.215 0.00 0.00 H+0 HETATM 118 H UNK 0 6.025 -2.953 -0.605 0.00 0.00 H+0 HETATM 119 H UNK 0 5.843 -3.190 1.186 0.00 0.00 H+0 HETATM 120 H UNK 0 5.247 -6.021 -1.151 0.00 0.00 H+0 HETATM 121 H UNK 0 3.635 -7.041 1.776 0.00 0.00 H+0 HETATM 122 H UNK 0 2.065 -6.707 2.535 0.00 0.00 H+0 HETATM 123 H UNK 0 2.191 -7.530 0.891 0.00 0.00 H+0 HETATM 124 H UNK 0 0.717 -3.268 0.743 0.00 0.00 H+0 HETATM 125 H UNK 0 0.484 -3.663 -0.954 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.095 -6.532 -0.631 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.985 -6.311 0.891 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.246 -6.498 1.020 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.086 -2.002 0.329 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.288 -1.904 0.001 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.669 -2.662 -2.243 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.954 -3.018 -0.862 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.496 -3.835 -3.644 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.834 -8.135 -2.509 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.965 -8.962 -1.302 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.571 -7.238 -1.135 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.487 -6.609 0.133 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.068 -8.422 0.938 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.146 -9.273 -0.641 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.484 -9.404 0.501 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.942 -4.593 -4.055 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.324 -3.068 -4.698 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.697 -3.004 -3.412 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.135 -0.739 0.534 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.216 2.021 0.392 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.006 3.184 1.848 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.723 5.016 3.878 0.00 0.00 H+0 HETATM 148 H UNK 0 -12.548 6.054 3.950 0.00 0.00 H+0 HETATM 149 H UNK 0 -11.880 5.742 5.570 0.00 0.00 H+0 HETATM 150 H UNK 0 -13.659 6.234 5.407 0.00 0.00 H+0 HETATM 151 H UNK 0 -13.412 1.695 4.526 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.759 0.221 3.526 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.004 1.705 0.560 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.103 0.327 -0.125 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.511 3.319 -0.237 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.014 5.559 -0.996 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.069 3.783 -1.491 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.272 4.338 0.052 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.923 5.837 -3.310 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.142 4.086 -3.475 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.542 4.778 -3.794 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.827 6.679 -1.742 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.293 1.290 -1.387 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.426 2.093 -0.050 0.00 0.00 H+0 HETATM 165 H UNK 0 0.467 1.785 -1.558 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.371 6.365 -2.494 0.00 0.00 H+0 HETATM 167 H UNK 0 1.304 5.861 -2.475 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.512 7.762 -0.865 0.00 0.00 H+0 HETATM 169 H UNK 0 1.029 7.865 0.020 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.493 7.170 0.809 0.00 0.00 H+0 HETATM 171 H UNK 0 2.348 3.984 -1.202 0.00 0.00 H+0 HETATM 172 H UNK 0 2.044 3.139 0.386 0.00 0.00 H+0 HETATM 173 H UNK 0 3.423 5.801 0.401 0.00 0.00 H+0 HETATM 174 H UNK 0 6.021 2.472 0.723 0.00 0.00 H+0 HETATM 175 H UNK 0 7.371 4.103 -0.109 0.00 0.00 H+0 HETATM 176 H UNK 0 6.091 8.410 -1.062 0.00 0.00 H+0 HETATM 177 H UNK 0 4.638 7.494 -1.505 0.00 0.00 H+0 HETATM 178 H UNK 0 5.985 7.638 -2.677 0.00 0.00 H+0 HETATM 179 H UNK 0 7.832 3.425 -2.450 0.00 0.00 H+0 HETATM 180 H UNK 0 7.258 1.977 -1.608 0.00 0.00 H+0 HETATM 181 H UNK 0 5.875 3.214 -3.876 0.00 0.00 H+0 HETATM 182 H UNK 0 7.287 0.035 4.576 0.00 0.00 H+0 HETATM 183 H UNK 0 11.894 -0.754 4.189 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 1 3 CONECT 3 2 4 103 CONECT 4 3 5 107 CONECT 5 4 6 108 CONECT 6 5 7 102 CONECT 7 6 8 CONECT 8 7 9 100 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 109 CONECT 12 11 13 98 110 CONECT 13 12 14 111 112 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 113 CONECT 18 17 19 20 21 CONECT 19 18 114 115 116 CONECT 20 18 117 118 119 CONECT 21 18 120 CONECT 22 17 23 24 CONECT 23 22 121 122 123 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 124 125 CONECT 27 26 28 29 CONECT 28 27 126 127 128 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 129 130 CONECT 32 31 33 131 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 47 132 CONECT 36 35 37 44 133 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 134 CONECT 41 40 42 135 136 CONECT 42 41 43 40 137 CONECT 43 42 138 139 140 CONECT 44 36 45 141 142 CONECT 45 44 46 143 CONECT 46 45 47 CONECT 47 46 48 35 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 66 144 CONECT 51 50 52 145 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 65 CONECT 55 54 56 146 CONECT 56 55 57 CONECT 57 56 58 64 CONECT 58 57 59 147 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 148 149 150 CONECT 62 59 63 151 CONECT 63 62 64 152 CONECT 64 63 65 57 CONECT 65 64 54 CONECT 66 50 67 153 154 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 75 155 CONECT 71 70 72 73 74 CONECT 72 71 156 157 158 CONECT 73 71 159 160 161 CONECT 74 71 162 CONECT 75 70 76 77 CONECT 76 75 163 164 165 CONECT 77 75 78 79 CONECT 78 77 CONECT 79 77 80 166 167 CONECT 80 79 81 82 CONECT 81 80 168 169 170 CONECT 82 80 83 84 CONECT 83 82 CONECT 84 82 85 171 172 CONECT 85 84 86 173 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 97 174 CONECT 89 88 90 94 175 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 176 177 178 CONECT 93 91 CONECT 94 89 95 179 180 CONECT 95 94 96 181 CONECT 96 95 97 CONECT 97 96 98 88 CONECT 98 97 99 12 CONECT 99 98 CONECT 100 8 101 182 CONECT 101 100 102 CONECT 102 101 103 6 CONECT 103 102 3 183 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 4 CONECT 108 5 CONECT 109 11 CONECT 110 12 CONECT 111 13 CONECT 112 13 CONECT 113 17 CONECT 114 19 CONECT 115 19 CONECT 116 19 CONECT 117 20 CONECT 118 20 CONECT 119 20 CONECT 120 21 CONECT 121 23 CONECT 122 23 CONECT 123 23 CONECT 124 26 CONECT 125 26 CONECT 126 28 CONECT 127 28 CONECT 128 28 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 35 CONECT 133 36 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 43 CONECT 140 43 CONECT 141 44 CONECT 142 44 CONECT 143 45 CONECT 144 50 CONECT 145 51 CONECT 146 55 CONECT 147 58 CONECT 148 61 CONECT 149 61 CONECT 150 61 CONECT 151 62 CONECT 152 63 CONECT 153 66 CONECT 154 66 CONECT 155 70 CONECT 156 72 CONECT 157 72 CONECT 158 72 CONECT 159 73 CONECT 160 73 CONECT 161 73 CONECT 162 74 CONECT 163 76 CONECT 164 76 CONECT 165 76 CONECT 166 79 CONECT 167 79 CONECT 168 81 CONECT 169 81 CONECT 170 81 CONECT 171 84 CONECT 172 84 CONECT 173 85 CONECT 174 88 CONECT 175 89 CONECT 176 92 CONECT 177 92 CONECT 178 92 CONECT 179 94 CONECT 180 94 CONECT 181 95 CONECT 182 100 CONECT 183 103 MASTER 0 0 0 0 0 0 0 0 183 0 380 0 END SMILES for NP0023111 (Quinoxapeptin B)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@]2([H])OC(=O)[C@]2([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])N=C3C([H])=C(OC([H])([H])[H])C([H])=C([H])C3=N2)C([H])([H])OC(=O)[C@@]([H])(N(C(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(N=C([H])C([H])([H])[C@@]2([H])OC(=O)C([H])([H])[H])C(=O)[C@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3N=C2[H])C([H])([H])OC1=O)C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023111 (Quinoxapeptin B)InChI=1S/C65H80N16O22/c1-32-21-36(32)61(93)103-46-18-20-71-81-52(46)58(90)69-27-48(84)77(8)29-50(86)79(10)53(64(3,4)96)62(94)100-30-43(74-55(87)41-24-66-39-22-34(98-11)13-15-37(39)72-41)59(91)80-51(45(17-19-70-80)102-33(2)82)57(89)68-26-47(83)76(7)28-49(85)78(9)54(65(5,6)97)63(95)101-31-44(60(81)92)75-56(88)42-25-67-40-23-35(99-12)14-16-38(40)73-42/h13-16,19-20,22-25,32,36,43-46,51-54,96-97H,17-18,21,26-31H2,1-12H3,(H,68,89)(H,69,90)(H,74,87)(H,75,88)/t32-,36-,43-,44-,45-,46+,51+,52+,53-,54-/m1/s1 3D Structure for NP0023111 (Quinoxapeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H80N16O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1437.4450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1436.56331 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,7S,16S,17S,23R,27S,36S,37R)-37-(acetyloxy)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,7S,16S,17S,23R,27S,36S,37R)-37-(acetyloxy)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis(6-methoxyquinoxaline-2-amido)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decaazatricyclo[34.4.0.0^{16,21}]tetraconta-19,39-dien-17-yl (1R,2R)-2-methylcyclopropane-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC2=NC=C(N=C2C=C1)C(=O)N[C@@H]1COC(=O)[C@@H](N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]2[C@H](CC=NN2C(=O)[C@@H](COC(=O)[C@@H](N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]2C(CC=NN2C1=O)OC(C)=O)C(C)(C)O)NC(=O)C1=CN=C2C=C(OC)C=CC2=N1)OC(=O)[C@@H]1C[C@H]1C)C(C)(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H80N16O22/c1-32-21-36(32)61(93)103-46-18-20-71-81-52(46)58(90)69-27-48(84)77(8)29-50(86)79(10)53(64(3,4)96)62(94)100-30-43(74-55(87)41-24-66-39-22-34(98-11)13-15-37(39)72-41)59(91)80-51(45(17-19-70-80)102-33(2)82)57(89)68-26-47(83)76(7)28-49(85)78(9)54(65(5,6)97)63(95)101-31-44(60(81)92)75-56(88)42-25-67-40-23-35(99-12)14-16-38(40)73-42/h13-16,19-20,22-25,32,36,43-46,51-54,96-97H,17-18,21,26-31H2,1-12H3,(H,68,89)(H,69,90)(H,74,87)(H,75,88)/t32-,36-,43-,44-,45?,46+,51+,52+,53-,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQKVZMVMMDIFJL-RUHDUUAPSA-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 | NPA017975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
