Showing NP-Card for Cepacidine A1 (NP0022243)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:27:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cepacidine A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cepacidine A1 is found in Burkholderia cepacia and Pseudomonas. Cepacidine A1 was first documented in 1994 (PMID: 7531193). Based on a literature review very few articles have been published on Cepacidine A1. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022243 (Cepacidine A1)
Mrv1652307042108063D
170172 0 0 0 0 999 V2000
11.5836 -0.8799 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4825 -1.2629 0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3614 -0.4886 0.8627 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6169 1.0140 0.7692 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3962 1.6687 1.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5941 3.1817 1.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6058 3.7852 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4932 4.0321 -0.7693 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3969 3.1175 -1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2556 3.0605 -0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4070 2.6929 1.1624 N 0 0 1 0 0 0 0 0 0 0 0 0
5.1335 2.2063 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9661 2.1330 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4458 3.4090 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 1.3531 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0270 -0.0542 -0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9097 -0.7651 -1.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.7550 -0.4164 1.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.0835 2.4983 0.8718 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4921 -3.5977 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0782 -4.6898 -0.8292 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8624 -5.7070 1.1533 N 0 0 2 0 0 0 0 0 0 0 0 0
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0.3172 -3.9039 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6760 -5.3381 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6535 -5.2580 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5294 -3.1413 0.9302 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.6868 1.3490 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5645 3.3997 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8058 3.6252 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1156 4.8307 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0027 5.0552 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8928 3.2458 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 1.6923 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 1.2823 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 2.7874 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 1.6844 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 3.9660 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 1.9411 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 1.4607 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2786 1.3048 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3052 -3.4479 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022243 (Cepacidine A1)
RDKit 3D
170172 0 0 0 0 0 0 0 0999 V2000
11.5836 -0.8799 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4825 -1.2629 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3614 -0.4886 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6169 1.0140 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3962 1.6687 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5941 3.1817 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6058 3.7852 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4932 4.0321 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3969 3.1175 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 3.0605 -0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4070 2.6929 1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 2.2063 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 2.1330 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4458 3.4090 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 1.3531 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -0.0542 -0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9097 -0.7651 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1117 0.6251 0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7550 -0.4164 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 12 1 0
12 13 1 0
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30127 1 1
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84169 1 6
85170 1 0
M END
3D SDF for NP0022243 (Cepacidine A1)
Mrv1652307042108063D
170172 0 0 0 0 999 V2000
11.5836 -0.8799 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4825 -1.2629 0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3614 -0.4886 0.8627 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6169 1.0140 0.7692 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3962 1.6687 1.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5941 3.1817 1.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6058 3.7852 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4932 4.0321 -0.7693 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3969 3.1175 -1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2556 3.0605 -0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4070 2.6929 1.1624 N 0 0 1 0 0 0 0 0 0 0 0 0
5.1335 2.2063 -0.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9661 2.1330 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4458 3.4090 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 1.3531 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0270 -0.0542 -0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9097 -0.7651 -1.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5722 -0.8125 -0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1364 0.4744 -0.6768 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3172 -3.9039 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6760 -5.3381 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6535 -5.2580 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -5.9522 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -6.3696 0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -6.1304 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -3.1806 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2617 -0.4691 -1.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 -1.3627 -0.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0788 -0.9125 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4440 -1.6689 1.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.1182 -2.7295 -1.0200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0923 -3.5653 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0277 -1.7188 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6267 -0.5961 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2626 -0.0130 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4041 -1.0628 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2725 -2.3403 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4208 -0.7615 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3228 -0.7438 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5404 1.2253 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6868 1.3490 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3808 1.3483 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 1.3542 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5645 3.3997 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8058 3.6252 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 3.3007 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 4.8307 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9356 4.4060 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0027 5.0552 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 3.3743 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8006 2.0658 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7341 4.0953 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 3.2458 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 1.6923 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 1.2823 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 2.7874 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 1.6844 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 3.9660 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 1.9411 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 1.4607 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6474 -1.2612 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2786 1.3048 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2429 -0.8181 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 1.4942 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4260 -1.3089 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 0.9701 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 1.2469 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7624 3.4515 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6860 3.8231 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 4.6400 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 5.3111 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 7.6144 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 9.5993 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0231 8.2219 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8637 5.8535 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1779 2.6762 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5511 1.9374 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5454 2.0941 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1609 5.7675 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3704 -0.8870 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9262 0.4537 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4432 -2.5960 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4655 -3.0725 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6104 -5.7329 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2403 -6.6432 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -2.8317 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -3.4479 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 -5.9240 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 -6.0409 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 -6.3068 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2218 -6.7695 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -1.5259 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 -1.5321 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4507 -1.3299 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 -1.5033 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4454 -3.6018 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -3.9410 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4177 -4.3940 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3004 -2.6238 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 -2.6391 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -4.5067 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
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55 56 1 0 0 0 0
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68 69 1 0 0 0 0
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80 81 1 0 0 0 0
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75 18 1 0 0 0 0
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38 32 1 0 0 0 0
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1 87 1 0 0 0 0
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2 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
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8101 1 0 0 0 0
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10105 1 1 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
13110 1 1 0 0 0
14111 1 0 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
16114 1 1 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
18117 1 1 0 0 0
19118 1 0 0 0 0
19119 1 0 0 0 0
22120 1 0 0 0 0
23121 1 1 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
25124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 6 0 0 0
30127 1 1 0 0 0
31128 1 0 0 0 0
33129 1 0 0 0 0
34130 1 0 0 0 0
36131 1 0 0 0 0
37132 1 0 0 0 0
38133 1 0 0 0 0
41134 1 0 0 0 0
42135 1 1 0 0 0
43136 1 0 0 0 0
43137 1 0 0 0 0
46138 1 0 0 0 0
49139 1 0 0 0 0
50140 1 6 0 0 0
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56145 1 0 0 0 0
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80165 1 1 0 0 0
81166 1 0 0 0 0
82167 1 1 0 0 0
83168 1 0 0 0 0
84169 1 6 0 0 0
85170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022243
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])[C@@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-26(53)16-29(67)19-30(85-52-44(76)42(74)35(68)24-84-52)17-27-18-36(69)59-34(23-65)49(81)63-39(41(73)25-10-12-28(66)13-11-25)51(83)60-32(20-38(71)72)48(80)61-33(22-64)47(79)57-21-37(70)56-15-14-31(54)46(78)62-40(50(82)58-27)43(75)45(55)77/h10-13,26-27,29-35,39-44,52,64-68,73-76H,2-9,14-24,53-54H2,1H3,(H2,55,77)(H,56,70)(H,57,79)(H,58,82)(H,59,69)(H,60,83)(H,61,80)(H,62,78)(H,63,81)(H,71,72)/t26-,27-,29+,30+,31-,32-,33+,34+,35+,39+,40-,41-,42-,43+,44+,52-/m0/s1
> <INCHI_KEY>
AHNDNUVPXFPPIH-CWXOAVQGSA-N
> <FORMULA>
C52H85N11O22
> <MOLECULAR_WEIGHT>
1216.307
> <EXACT_MASS>
1215.587063421
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
123.06191773742678
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6R,9S,12R,15R,19S,22S,25S)-25-amino-19-[(2R,4R,6S)-6-amino-4-hydroxy-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-22-[(R)-carbamoyl(hydroxy)methyl]-12-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octaazacycloheptacosan-9-yl]acetic acid
> <ALOGPS_LOGP>
-2.69
> <JCHEM_LOGP>
-12.103837531737838
> <ALOGPS_LOGS>
-2.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.373057264536333
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.457604878689436
> <JCHEM_PKA_STRONGEST_BASIC>
10.134635976626626
> <JCHEM_POLAR_SURFACE_AREA>
565.7599999999999
> <JCHEM_REFRACTIVITY>
290.02520000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(6R,9S,12R,15R,19S,22S,25S)-25-amino-19-[(2R,4R,6S)-6-amino-4-hydroxy-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-22-[(R)-carbamoyl(hydroxy)methyl]-12-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octaazacycloheptacosan-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022243 (Cepacidine A1)
RDKit 3D
170172 0 0 0 0 0 0 0 0999 V2000
11.5836 -0.8799 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4825 -1.2629 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3614 -0.4886 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6169 1.0140 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3962 1.6687 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5941 3.1817 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6058 3.7852 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4932 4.0321 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3969 3.1175 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 3.0605 -0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4070 2.6929 1.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 2.2063 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 2.1330 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4458 3.4090 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 1.3531 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -0.0542 -0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9097 -0.7651 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 -0.8125 -0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1364 0.4744 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 0.3674 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 0.6389 -2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 0.0014 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 0.6251 0.8286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7550 -0.4164 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 0.0326 3.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 0.8791 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 0.1880 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3350 1.7268 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4737 3.1529 -0.0166 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0502 3.9572 1.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7003 3.7996 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 5.4040 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 5.9524 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 7.2640 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3667 8.0646 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4130 9.3890 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2642 7.5557 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 6.2230 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8401 3.5565 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8715 4.7077 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0174 2.8010 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5748 2.1861 0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0835 2.4983 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2579 3.9606 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4134 4.4547 0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1806 4.8176 0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4759 0.7241 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6668 0.2751 2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2132 -0.2314 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9147 -0.4836 -1.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3523 -0.8956 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9019 -1.1056 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2685 -1.5333 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5699 -1.4931 -3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3852 -2.5343 -1.7056 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6050 -3.4988 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4921 -3.5977 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8208 -3.5673 1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -3.7184 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -4.6456 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 -4.6898 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -5.3772 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8624 -5.7070 1.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -4.5990 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 -4.7389 2.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -3.7542 0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -3.9039 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6760 -5.3381 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6535 -5.2580 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -5.9522 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -6.3696 0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -6.1304 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -3.1806 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -3.9009 -2.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -1.8085 -1.5326 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 -0.4691 -1.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 -1.3627 -0.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0788 -0.9125 0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4440 -1.6689 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 -3.1413 0.9302 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4386 -3.7759 1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 -3.3181 -0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5042 -2.6932 -1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -2.7295 -1.0200 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0923 -3.5653 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0277 -1.7188 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6267 -0.5961 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2626 -0.0130 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4041 -1.0628 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2725 -2.3403 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4208 -0.7615 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3228 -0.7438 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5404 1.2253 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6868 1.3490 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3808 1.3483 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 1.3542 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5645 3.3997 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8058 3.6252 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 3.3007 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 4.8307 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9356 4.4060 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0027 5.0552 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 3.3743 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8006 2.0658 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7341 4.0953 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 3.2458 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 1.6923 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 1.2823 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 2.7874 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 1.6844 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 3.9660 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 1.9411 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 1.4607 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -0.5395 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -0.3364 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4240 -4.5067 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
3 4 1 0
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85170 1 0
M END
PDB for NP0022243 (Cepacidine A1)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 11.584 -0.880 -1.256 0.00 0.00 C+0 HETATM 2 C UNK 0 11.482 -1.263 0.205 0.00 0.00 C+0 HETATM 3 C UNK 0 10.361 -0.489 0.863 0.00 0.00 C+0 HETATM 4 C UNK 0 10.617 1.014 0.769 0.00 0.00 C+0 HETATM 5 C UNK 0 9.396 1.669 1.482 0.00 0.00 C+0 HETATM 6 C UNK 0 9.594 3.182 1.438 0.00 0.00 C+0 HETATM 7 C UNK 0 9.606 3.785 0.115 0.00 0.00 C+0 HETATM 8 C UNK 0 8.493 4.032 -0.769 0.00 0.00 C+0 HETATM 9 C UNK 0 7.397 3.118 -1.119 0.00 0.00 C+0 HETATM 10 C UNK 0 6.256 3.061 -0.163 0.00 0.00 C+0 HETATM 11 N UNK 0 6.407 2.693 1.162 0.00 0.00 N+0 HETATM 12 C UNK 0 5.133 2.206 -0.855 0.00 0.00 C+0 HETATM 13 C UNK 0 3.966 2.133 0.044 0.00 0.00 C+0 HETATM 14 O UNK 0 3.446 3.409 0.340 0.00 0.00 O+0 HETATM 15 C UNK 0 2.826 1.353 -0.545 0.00 0.00 C+0 HETATM 16 C UNK 0 3.027 -0.054 -0.777 0.00 0.00 C+0 HETATM 17 C UNK 0 1.910 -0.765 -1.464 0.00 0.00 C+0 HETATM 18 C UNK 0 0.572 -0.813 -0.849 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.136 0.474 -0.677 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.573 0.367 -1.196 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.718 0.639 -2.415 0.00 0.00 O+0 HETATM 22 N UNK 0 -2.660 0.001 -0.411 0.00 0.00 N+0 HETATM 23 C UNK 0 -3.112 0.625 0.829 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.755 -0.416 1.909 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.123 0.033 3.175 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.572 0.879 0.836 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.235 0.188 1.710 0.00 0.00 O+0 HETATM 28 N UNK 0 -5.335 1.727 0.063 0.00 0.00 N+0 HETATM 29 C UNK 0 -5.474 3.153 -0.017 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.050 3.957 1.157 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.700 3.800 1.442 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.187 5.404 0.755 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.317 5.952 -0.158 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.383 7.264 -0.559 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.367 8.065 -0.020 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.413 9.389 -0.442 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.264 7.556 0.902 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.162 6.223 1.281 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.840 3.557 -0.494 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.872 4.708 -1.058 0.00 0.00 O+0 HETATM 41 N UNK 0 -8.017 2.801 -0.370 0.00 0.00 N+0 HETATM 42 C UNK 0 -8.575 2.186 0.797 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.084 2.498 0.872 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.258 3.961 0.950 0.00 0.00 C+0 HETATM 45 O UNK 0 -11.413 4.455 0.987 0.00 0.00 O+0 HETATM 46 O UNK 0 -9.181 4.818 0.985 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.476 0.724 0.887 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.667 0.275 2.083 0.00 0.00 O+0 HETATM 49 N UNK 0 -8.213 -0.231 -0.091 0.00 0.00 N+0 HETATM 50 C UNK 0 -8.915 -0.484 -1.323 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.352 -0.896 -1.152 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.902 -1.106 -2.435 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.268 -1.533 -2.152 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.570 -1.493 -3.401 0.00 0.00 O+0 HETATM 55 N UNK 0 -7.385 -2.534 -1.706 0.00 0.00 N+0 HETATM 56 C UNK 0 -7.605 -3.499 -0.657 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.492 -3.598 0.319 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.821 -3.567 1.559 0.00 0.00 O+0 HETATM 59 N UNK 0 -5.148 -3.718 -0.014 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.591 -4.646 -0.978 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.078 -4.690 -0.829 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.643 -5.377 0.423 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.862 -5.707 1.153 0.00 0.00 N+0 HETATM 64 C UNK 0 -1.708 -4.599 1.265 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.892 -4.739 2.534 0.00 0.00 O+0 HETATM 66 N UNK 0 -0.682 -3.754 0.879 0.00 0.00 N+0 HETATM 67 C UNK 0 0.317 -3.904 -0.145 0.00 0.00 C+0 HETATM 68 C UNK 0 0.676 -5.338 -0.458 0.00 0.00 C+0 HETATM 69 O UNK 0 1.654 -5.258 -1.489 0.00 0.00 O+0 HETATM 70 C UNK 0 1.374 -5.952 0.681 0.00 0.00 C+0 HETATM 71 N UNK 0 2.713 -6.370 0.703 0.00 0.00 N+0 HETATM 72 O UNK 0 0.714 -6.130 1.756 0.00 0.00 O+0 HETATM 73 C UNK 0 0.013 -3.181 -1.401 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.002 -3.901 -2.469 0.00 0.00 O+0 HETATM 75 N UNK 0 -0.256 -1.809 -1.533 0.00 0.00 N+0 HETATM 76 O UNK 0 4.262 -0.469 -1.239 0.00 0.00 O+0 HETATM 77 C UNK 0 4.882 -1.363 -0.385 0.00 0.00 C+0 HETATM 78 O UNK 0 6.079 -0.913 0.158 0.00 0.00 O+0 HETATM 79 C UNK 0 6.444 -1.669 1.273 0.00 0.00 C+0 HETATM 80 C UNK 0 6.529 -3.141 0.930 0.00 0.00 C+0 HETATM 81 O UNK 0 5.439 -3.776 1.508 0.00 0.00 O+0 HETATM 82 C UNK 0 6.444 -3.318 -0.577 0.00 0.00 C+0 HETATM 83 O UNK 0 7.504 -2.693 -1.227 0.00 0.00 O+0 HETATM 84 C UNK 0 5.118 -2.729 -1.020 0.00 0.00 C+0 HETATM 85 O UNK 0 4.092 -3.565 -0.624 0.00 0.00 O+0 HETATM 86 H UNK 0 12.028 -1.719 -1.851 0.00 0.00 H+0 HETATM 87 H UNK 0 10.627 -0.596 -1.694 0.00 0.00 H+0 HETATM 88 H UNK 0 12.263 -0.013 -1.331 0.00 0.00 H+0 HETATM 89 H UNK 0 12.404 -1.063 0.771 0.00 0.00 H+0 HETATM 90 H UNK 0 11.273 -2.340 0.254 0.00 0.00 H+0 HETATM 91 H UNK 0 9.421 -0.762 0.377 0.00 0.00 H+0 HETATM 92 H UNK 0 10.323 -0.744 1.932 0.00 0.00 H+0 HETATM 93 H UNK 0 11.540 1.225 1.304 0.00 0.00 H+0 HETATM 94 H UNK 0 10.687 1.349 -0.265 0.00 0.00 H+0 HETATM 95 H UNK 0 9.381 1.348 2.522 0.00 0.00 H+0 HETATM 96 H UNK 0 8.498 1.354 0.962 0.00 0.00 H+0 HETATM 97 H UNK 0 10.565 3.400 1.993 0.00 0.00 H+0 HETATM 98 H UNK 0 8.806 3.625 2.098 0.00 0.00 H+0 HETATM 99 H UNK 0 10.437 3.301 -0.534 0.00 0.00 H+0 HETATM 100 H UNK 0 10.116 4.831 0.255 0.00 0.00 H+0 HETATM 101 H UNK 0 8.936 4.406 -1.786 0.00 0.00 H+0 HETATM 102 H UNK 0 8.003 5.055 -0.448 0.00 0.00 H+0 HETATM 103 H UNK 0 6.988 3.374 -2.155 0.00 0.00 H+0 HETATM 104 H UNK 0 7.801 2.066 -1.318 0.00 0.00 H+0 HETATM 105 H UNK 0 5.734 4.095 -0.174 0.00 0.00 H+0 HETATM 106 H UNK 0 5.893 3.246 1.876 0.00 0.00 H+0 HETATM 107 H UNK 0 6.182 1.692 1.380 0.00 0.00 H+0 HETATM 108 H UNK 0 5.568 1.282 -1.180 0.00 0.00 H+0 HETATM 109 H UNK 0 4.896 2.787 -1.808 0.00 0.00 H+0 HETATM 110 H UNK 0 4.194 1.684 1.037 0.00 0.00 H+0 HETATM 111 H UNK 0 3.381 3.966 -0.461 0.00 0.00 H+0 HETATM 112 H UNK 0 2.512 1.941 -1.453 0.00 0.00 H+0 HETATM 113 H UNK 0 1.947 1.461 0.200 0.00 0.00 H+0 HETATM 114 H UNK 0 2.953 -0.540 0.326 0.00 0.00 H+0 HETATM 115 H UNK 0 1.817 -0.336 -2.529 0.00 0.00 H+0 HETATM 116 H UNK 0 2.283 -1.819 -1.709 0.00 0.00 H+0 HETATM 117 H UNK 0 0.647 -1.261 0.214 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.205 0.829 0.393 0.00 0.00 H+0 HETATM 119 H UNK 0 0.279 1.305 -1.264 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.243 -0.818 -0.740 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.490 1.494 1.094 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.733 -0.769 1.817 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.426 -1.309 1.724 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.869 0.970 3.357 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.000 1.247 -0.661 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.762 3.451 -0.863 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.686 3.823 2.056 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.381 4.640 1.855 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.542 5.311 -0.581 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.661 7.614 -1.280 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.992 9.599 -1.266 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.023 8.222 1.301 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.864 5.854 1.995 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.575 2.682 -1.271 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.178 2.676 1.742 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.551 1.937 1.691 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.545 2.094 -0.071 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.161 5.768 0.654 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.370 -0.887 0.074 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.926 0.454 -1.929 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.974 -0.192 -0.592 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.368 -1.895 -0.674 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.828 -1.401 -2.325 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.443 -2.596 -2.201 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.576 -3.344 -0.156 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.720 -4.512 -1.157 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.465 -3.072 0.487 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.983 -5.669 -0.889 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.786 -4.329 -2.022 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.587 -5.178 -1.693 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.761 -3.626 -0.837 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.168 -6.380 0.230 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.610 -5.733 2.173 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.240 -6.643 0.924 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.600 -2.832 1.422 0.00 0.00 H+0 HETATM 156 H UNK 0 1.305 -3.448 0.201 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.134 -5.924 -0.896 0.00 0.00 H+0 HETATM 158 H UNK 0 1.592 -6.041 -2.074 0.00 0.00 H+0 HETATM 159 H UNK 0 3.292 -6.307 1.562 0.00 0.00 H+0 HETATM 160 H UNK 0 3.222 -6.769 -0.136 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.080 -1.526 -2.147 0.00 0.00 H+0 HETATM 162 H UNK 0 4.211 -1.532 0.484 0.00 0.00 H+0 HETATM 163 H UNK 0 7.451 -1.330 1.583 0.00 0.00 H+0 HETATM 164 H UNK 0 5.721 -1.503 2.077 0.00 0.00 H+0 HETATM 165 H UNK 0 7.445 -3.602 1.331 0.00 0.00 H+0 HETATM 166 H UNK 0 5.609 -3.941 2.478 0.00 0.00 H+0 HETATM 167 H UNK 0 6.418 -4.394 -0.823 0.00 0.00 H+0 HETATM 168 H UNK 0 8.300 -2.624 -0.624 0.00 0.00 H+0 HETATM 169 H UNK 0 5.116 -2.639 -2.105 0.00 0.00 H+0 HETATM 170 H UNK 0 4.424 -4.507 -0.490 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 91 92 CONECT 4 3 5 93 94 CONECT 5 4 6 95 96 CONECT 6 5 7 97 98 CONECT 7 6 8 99 100 CONECT 8 7 9 101 102 CONECT 9 8 10 103 104 CONECT 10 9 11 12 105 CONECT 11 10 106 107 CONECT 12 10 13 108 109 CONECT 13 12 14 15 110 CONECT 14 13 111 CONECT 15 13 16 112 113 CONECT 16 15 17 76 114 CONECT 17 16 18 115 116 CONECT 18 17 19 75 117 CONECT 19 18 20 118 119 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 120 CONECT 23 22 24 26 121 CONECT 24 23 25 122 123 CONECT 25 24 124 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 125 CONECT 29 28 30 39 126 CONECT 30 29 31 32 127 CONECT 31 30 128 CONECT 32 30 33 38 CONECT 33 32 34 129 CONECT 34 33 35 130 CONECT 35 34 36 37 CONECT 36 35 131 CONECT 37 35 38 132 CONECT 38 37 32 133 CONECT 39 29 40 41 CONECT 40 39 CONECT 41 39 42 134 CONECT 42 41 43 47 135 CONECT 43 42 44 136 137 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 138 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 139 CONECT 50 49 51 53 140 CONECT 51 50 52 141 142 CONECT 52 51 143 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 144 CONECT 56 55 57 145 146 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 147 CONECT 60 59 61 148 149 CONECT 61 60 62 150 151 CONECT 62 61 63 64 152 CONECT 63 62 153 154 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 155 CONECT 67 66 68 73 156 CONECT 68 67 69 70 157 CONECT 69 68 158 CONECT 70 68 71 72 CONECT 71 70 159 160 CONECT 72 70 CONECT 73 67 74 75 CONECT 74 73 CONECT 75 73 18 161 CONECT 76 16 77 CONECT 77 76 78 84 162 CONECT 78 77 79 CONECT 79 78 80 163 164 CONECT 80 79 81 82 165 CONECT 81 80 166 CONECT 82 80 83 84 167 CONECT 83 82 168 CONECT 84 82 85 77 169 CONECT 85 84 170 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 8 CONECT 103 9 CONECT 104 9 CONECT 105 10 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 12 CONECT 110 13 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 16 CONECT 115 17 CONECT 116 17 CONECT 117 18 CONECT 118 19 CONECT 119 19 CONECT 120 22 CONECT 121 23 CONECT 122 24 CONECT 123 24 CONECT 124 25 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 33 CONECT 130 34 CONECT 131 36 CONECT 132 37 CONECT 133 38 CONECT 134 41 CONECT 135 42 CONECT 136 43 CONECT 137 43 CONECT 138 46 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 59 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 63 CONECT 155 66 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 71 CONECT 160 71 CONECT 161 75 CONECT 162 77 CONECT 163 79 CONECT 164 79 CONECT 165 80 CONECT 166 81 CONECT 167 82 CONECT 168 83 CONECT 169 84 CONECT 170 85 MASTER 0 0 0 0 0 0 0 0 170 0 344 0 END SMILES for NP0022243 (Cepacidine A1)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])O[H])[C@@]([H])(O[H])C(=O)N([H])[H])C([H])([H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0022243 (Cepacidine A1)InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-26(53)16-29(67)19-30(85-52-44(76)42(74)35(68)24-84-52)17-27-18-36(69)59-34(23-65)49(81)63-39(41(73)25-10-12-28(66)13-11-25)51(83)60-32(20-38(71)72)48(80)61-33(22-64)47(79)57-21-37(70)56-15-14-31(54)46(78)62-40(50(82)58-27)43(75)45(55)77/h10-13,26-27,29-35,39-44,52,64-68,73-76H,2-9,14-24,53-54H2,1H3,(H2,55,77)(H,56,70)(H,57,79)(H,58,82)(H,59,69)(H,60,83)(H,61,80)(H,62,78)(H,63,81)(H,71,72)/t26-,27-,29+,30+,31-,32-,33+,34+,35+,39+,40-,41-,42-,43+,44+,52-/m0/s1 3D Structure for NP0022243 (Cepacidine A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H85N11O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1216.3070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1215.58706 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6R,9S,12R,15R,19S,22S,25S)-25-amino-19-[(2R,4R,6S)-6-amino-4-hydroxy-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-22-[(R)-carbamoyl(hydroxy)methyl]-12-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octaazacycloheptacosan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(6R,9S,12R,15R,19S,22S,25S)-25-amino-19-[(2R,4R,6S)-6-amino-4-hydroxy-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]-22-[(R)-carbamoyl(hydroxy)methyl]-12-[(S)-hydroxy(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octaazacycloheptacosan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(N)CC(O)CC(CC1CC(=O)NC(CO)C(=O)NC(C(O)C2=CC=C(O)C=C2)C(=O)NC(CC(O)=O)C(=O)NC(CO)C(=O)NCC(=O)NCCC(N)C(=O)NC(C(O)C(N)=O)C(=O)N1)OC1OC[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-26(53)16-29(67)19-30(85-52-44(76)42(74)35(68)24-84-52)17-27-18-36(69)59-34(23-65)49(81)63-39(41(73)25-10-12-28(66)13-11-25)51(83)60-32(20-38(71)72)48(80)61-33(22-64)47(79)57-21-37(70)56-15-14-31(54)46(78)62-40(50(82)58-27)43(75)45(55)77/h10-13,26-27,29-35,39-44,52,64-68,73-76H,2-9,14-24,53-54H2,1H3,(H2,55,77)(H,56,70)(H,57,79)(H,58,82)(H,59,69)(H,60,83)(H,61,80)(H,62,78)(H,63,81)(H,71,72)/t26?,27?,29?,30?,31?,32?,33?,34?,35-,39?,40?,41?,42+,43?,44-,52?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AHNDNUVPXFPPIH-CWXOAVQGSA-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 | NPA019442 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8095656 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9920018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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