Showing NP-Card for Paenibacterin (NP0010669)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:06:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010669 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Paenibacterin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Paenibacterin belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Paenibacterin is found in Paenibacillus sp. Paenibacterin was first documented in 2012 (PMID: 22367082). Based on a literature review very few articles have been published on Paenibacterin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010669 (Paenibacterin)
Mrv1652307012121333D
258259 0 0 0 0 999 V2000
22.4667 -0.3136 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2672 0.6718 0.4970 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7827 0.6652 0.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0138 1.1006 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5045 1.0714 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1833 2.0046 1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7546 2.1123 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9834 0.9543 1.8937 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6604 -0.1621 0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7715 0.2309 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4436 0.7281 0.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4263 1.0147 -0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1478 1.4359 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0156 1.5087 -0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7267 1.8343 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6656 2.8991 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7480 0.8244 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8087 -0.1405 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5188 -0.6614 1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5808 -1.7882 1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0399 -3.1036 0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.4669 0.3163 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5151 -0.5198 -1.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010669 (Paenibacterin)
RDKit 3D
258259 0 0 0 0 0 0 0 0999 V2000
22.4667 -0.3136 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
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113257 1 0
113258 1 0
M END
3D SDF for NP0010669 (Paenibacterin)
Mrv1652307012121333D
258259 0 0 0 0 999 V2000
22.4667 -0.3136 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2672 0.6718 0.4970 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7827 0.6652 0.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
20.0138 1.1006 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5045 1.0714 -0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1833 2.0046 1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7546 2.1123 1.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9834 0.9543 1.8937 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6604 -0.1621 0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7715 0.2309 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4436 0.7281 0.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4263 1.0147 -0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1478 1.4359 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0156 1.5087 -0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7267 1.8343 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6656 2.8991 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7480 0.8244 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8087 -0.1405 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5188 -0.6614 1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5808 -1.7882 1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0399 -3.1036 0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4458 -3.2240 -0.5821 N 0 0 2 0 0 0 0 0 0 0 0 0
5.4669 0.3163 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 1.5659 -0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 -0.5198 -1.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 0.0251 -1.8767 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0888 -0.6742 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -1.9278 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2248 -0.5622 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2726 2.7801 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6113 3.9843 3.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.0793 2.9684 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.9344 1.6228 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0459 1.5991 1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0696 0.3903 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2565 -0.4242 -0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5782 -0.6053 -1.6255 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4705 -1.2977 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8979 -1.2232 -1.9266 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0625 -0.4183 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3505 -4.8515 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5549 -5.5891 -0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5186 -6.0252 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 -6.6579 -1.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7220 -6.2611 -2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -3.6526 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 -4.0364 2.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 -2.4233 0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2561 -0.0899 -3.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3973 -1.5328 -3.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 0.5209 -3.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3179 0.1646 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.2869 0.0169 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8153 1.7943 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5467 3.0238 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1750 2.5982 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6360 2.9125 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0192 1.2658 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5590 0.4787 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4062 -0.8556 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9193 -0.8190 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.6513 1.6394 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9882 -0.0079 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9373 0.7526 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1250 2.4033 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9473 1.6143 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1458 0.2260 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3431 -1.9416 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6015 7.4799 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2059 7.8790 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7348 8.5563 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8864 6.8800 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9174 6.2889 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7144 8.0006 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2415 6.8770 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0094 7.4333 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4984 9.4615 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5763 8.9356 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3761 3.1772 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2752 3.5918 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4986 2.4217 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4293 4.0078 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6267 2.3946 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1900 -0.0541 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1562 0.1676 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6247 0.4308 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4924 -2.3924 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4952 -0.8325 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6586 -1.0594 -3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9595 -2.2946 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0087 -1.2321 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0563 0.5612 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0288 -0.2135 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0430 -0.8738 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4969 -2.0660 3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4262 -3.7454 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1077 -3.5101 3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2636 -1.7518 3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1087 -1.3028 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 -2.7004 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0242 -2.8744 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5066 -6.0909 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 -6.9036 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4863 -5.8521 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2393 -7.9161 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 -6.4338 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4137 -7.7754 -2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8399 -8.5524 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8630 -7.3639 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4407 -8.1656 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 -3.9571 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -5.1132 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -7.3019 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 -7.2254 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 -7.3524 2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 -7.5533 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -9.7224 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -9.3080 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3154 -9.2946 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -9.6805 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 -11.5248 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 -11.6828 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 -3.7846 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -5.5281 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -4.7811 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 -6.2817 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -5.2327 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 -6.9449 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -7.4990 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -7.1237 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -5.2456 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 -6.4786 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -6.9339 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -0.4924 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 -1.3222 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -0.0884 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 -1.8756 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 0.4757 -3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -2.0413 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 -1.6212 -4.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -2.0425 -3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 1.5304 -3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -0.1296 -3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 0.6589 -5.0023 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 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
34 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
42 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
55 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
70 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
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84 85 1 0 0 0 0
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86 88 1 0 0 0 0
85 89 1 0 0 0 0
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92 98 1 0 0 0 0
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98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
101106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
26111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
109 30 1 0 0 0 0
81 77 1 0 0 0 0
1114 1 0 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
2117 1 0 0 0 0
2118 1 0 0 0 0
3119 1 0 0 0 0
3120 1 0 0 0 0
4121 1 0 0 0 0
4122 1 0 0 0 0
5123 1 0 0 0 0
5124 1 0 0 0 0
6125 1 0 0 0 0
6126 1 0 0 0 0
7127 1 0 0 0 0
7128 1 0 0 0 0
8129 1 0 0 0 0
8130 1 0 0 0 0
9131 1 0 0 0 0
9132 1 0 0 0 0
10133 1 0 0 0 0
10134 1 0 0 0 0
11135 1 0 0 0 0
11136 1 0 0 0 0
12137 1 0 0 0 0
12138 1 0 0 0 0
13139 1 0 0 0 0
13140 1 0 0 0 0
14141 1 0 0 0 0
14142 1 0 0 0 0
17143 1 0 0 0 0
18144 1 6 0 0 0
19145 1 0 0 0 0
19146 1 0 0 0 0
20147 1 0 0 0 0
20148 1 0 0 0 0
21149 1 0 0 0 0
21150 1 0 0 0 0
22151 1 0 0 0 0
22152 1 0 0 0 0
25153 1 0 0 0 0
26154 1 6 0 0 0
29155 1 0 0 0 0
30156 1 6 0 0 0
33157 1 0 0 0 0
34158 1 1 0 0 0
35159 1 0 0 0 0
35160 1 0 0 0 0
36161 1 0 0 0 0
36162 1 0 0 0 0
37163 1 0 0 0 0
37164 1 0 0 0 0
38165 1 0 0 0 0
38166 1 0 0 0 0
41167 1 0 0 0 0
42168 1 1 0 0 0
43169 1 0 0 0 0
43170 1 0 0 0 0
44171 1 0 0 0 0
47172 1 0 0 0 0
48173 1 1 0 0 0
49174 1 6 0 0 0
50175 1 0 0 0 0
50176 1 0 0 0 0
50177 1 0 0 0 0
51178 1 0 0 0 0
51179 1 0 0 0 0
51180 1 0 0 0 0
54181 1 0 0 0 0
55182 1 1 0 0 0
56183 1 0 0 0 0
56184 1 0 0 0 0
57185 1 0 0 0 0
57186 1 0 0 0 0
58187 1 0 0 0 0
58188 1 0 0 0 0
59189 1 0 0 0 0
59190 1 0 0 0 0
60191 1 0 0 0 0
60192 1 0 0 0 0
63193 1 0 0 0 0
64194 1 1 0 0 0
65195 1 0 0 0 0
65196 1 0 0 0 0
66197 1 0 0 0 0
69198 1 0 0 0 0
70199 1 1 0 0 0
71200 1 6 0 0 0
72201 1 0 0 0 0
72202 1 0 0 0 0
72203 1 0 0 0 0
73204 1 0 0 0 0
73205 1 0 0 0 0
74206 1 0 0 0 0
74207 1 0 0 0 0
74208 1 0 0 0 0
78209 1 0 0 0 0
78210 1 0 0 0 0
79211 1 0 0 0 0
79212 1 0 0 0 0
80213 1 0 0 0 0
80214 1 0 0 0 0
81215 1 6 0 0 0
84216 1 0 0 0 0
85217 1 1 0 0 0
86218 1 6 0 0 0
87219 1 0 0 0 0
87220 1 0 0 0 0
87221 1 0 0 0 0
88222 1 0 0 0 0
88223 1 0 0 0 0
88224 1 0 0 0 0
91225 1 0 0 0 0
92226 1 1 0 0 0
93227 1 0 0 0 0
93228 1 0 0 0 0
94229 1 0 0 0 0
94230 1 0 0 0 0
95231 1 0 0 0 0
95232 1 0 0 0 0
96233 1 0 0 0 0
96234 1 0 0 0 0
97235 1 0 0 0 0
97236 1 0 0 0 0
100237 1 0 0 0 0
101238 1 1 0 0 0
102239 1 6 0 0 0
103240 1 0 0 0 0
103241 1 0 0 0 0
103242 1 0 0 0 0
104243 1 0 0 0 0
104244 1 0 0 0 0
105245 1 0 0 0 0
105246 1 0 0 0 0
105247 1 0 0 0 0
109248 1 1 0 0 0
110249 1 0 0 0 0
110250 1 0 0 0 0
110251 1 0 0 0 0
111252 1 6 0 0 0
112253 1 0 0 0 0
112254 1 0 0 0 0
112255 1 0 0 0 0
113256 1 0 0 0 0
113257 1 0 0 0 0
113258 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010669
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([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)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109)/t50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-/m0/s1
> <INCHI_KEY>
GZPVAWHDCVFCAB-APSGCZIASA-N
> <FORMULA>
C79H145N17O17
> <MOLECULAR_WEIGHT>
1605.131
> <EXACT_MASS>
1604.100436277
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
258
> <JCHEM_AVERAGE_POLARIZABILITY>
181.2920608263638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S,16S,19S,22S,25S,28S,31S,36aS)-6,25-bis(4-aminobutyl)-16-(3-aminopropyl)-9,31-bis[(2S)-butan-2-yl]-19,28-bis(hydroxymethyl)-12-methyl-1,4,7,10,14,17,20,23,26,29,32-undecaoxo-3,22-bis(propan-2-yl)-tetratriacontahydro-1H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-13-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-aminobutyl]pentadecanamide
> <JCHEM_LOGP>
0.6619941869768624
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.843853670875363
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.457018950072328
> <JCHEM_PKA_STRONGEST_BASIC>
10.560739910358595
> <JCHEM_POLAR_SURFACE_AREA>
540.3499999999999
> <JCHEM_REFRACTIVITY>
424.82239999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S,16S,19S,22S,25S,28S,31S,36aS)-6,25-bis(4-aminobutyl)-16-(3-aminopropyl)-9,31-bis[(2S)-butan-2-yl]-19,28-bis(hydroxymethyl)-3,22-diisopropyl-12-methyl-1,4,7,10,14,17,20,23,26,29,32-undecaoxo-tetracosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-13-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-aminobutyl]pentadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010669 (Paenibacterin)
RDKit 3D
258259 0 0 0 0 0 0 0 0999 V2000
22.4667 -0.3136 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2672 0.6718 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7827 0.6652 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0138 1.1006 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5045 1.0714 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1833 2.0046 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7546 2.1123 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9834 0.9543 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6604 -0.1621 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7715 0.2309 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4436 0.7281 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 1.0147 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1478 1.4359 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0156 1.5087 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 1.8343 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6656 2.8991 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7480 0.8244 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8087 -0.1405 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5188 -0.6614 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 -1.7882 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0399 -3.1036 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 -3.2240 -0.5821 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 0.3163 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 1.5659 -0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 -0.5198 -1.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 0.0251 -1.8767 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0888 -0.6742 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 -1.9278 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 0.0401 -0.8824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 -0.5622 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4527 0.2253 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -0.5048 -0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 1.5889 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 2.7801 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4617 2.6425 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 4.0577 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 3.9843 3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 5.3081 3.5775 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 3.7126 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 3.6900 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4181 4.6188 -1.7849 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 5.6788 -1.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8219 6.9163 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 7.1397 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 5.4288 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 4.5661 -2.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 6.0796 -0.9019 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 6.5295 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3501 7.9697 0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2515 8.9430 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010669 (Paenibacterin)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 C UNK 0 22.467 -0.314 -0.643 0.00 0.00 C+0 HETATM 2 C UNK 0 22.267 0.672 0.497 0.00 0.00 C+0 HETATM 3 C UNK 0 20.783 0.665 0.880 0.00 0.00 C+0 HETATM 4 C UNK 0 20.014 1.101 -0.339 0.00 0.00 C+0 HETATM 5 C UNK 0 18.505 1.071 -0.015 0.00 0.00 C+0 HETATM 6 C UNK 0 18.183 2.005 1.088 0.00 0.00 C+0 HETATM 7 C UNK 0 16.755 2.112 1.443 0.00 0.00 C+0 HETATM 8 C UNK 0 15.983 0.954 1.894 0.00 0.00 C+0 HETATM 9 C UNK 0 15.660 -0.162 0.989 0.00 0.00 C+0 HETATM 10 C UNK 0 14.771 0.231 -0.194 0.00 0.00 C+0 HETATM 11 C UNK 0 13.444 0.728 0.336 0.00 0.00 C+0 HETATM 12 C UNK 0 12.426 1.015 -0.720 0.00 0.00 C+0 HETATM 13 C UNK 0 11.148 1.436 0.020 0.00 0.00 C+0 HETATM 14 C UNK 0 10.016 1.509 -0.931 0.00 0.00 C+0 HETATM 15 C UNK 0 8.727 1.834 -0.140 0.00 0.00 C+0 HETATM 16 O UNK 0 8.666 2.899 0.460 0.00 0.00 O+0 HETATM 17 N UNK 0 7.748 0.824 -0.197 0.00 0.00 N+0 HETATM 18 C UNK 0 6.809 -0.141 -0.249 0.00 0.00 C+0 HETATM 19 C UNK 0 6.519 -0.661 1.186 0.00 0.00 C+0 HETATM 20 C UNK 0 5.581 -1.788 1.275 0.00 0.00 C+0 HETATM 21 C UNK 0 6.040 -3.104 0.756 0.00 0.00 C+0 HETATM 22 N UNK 0 6.446 -3.224 -0.582 0.00 0.00 N+0 HETATM 23 C UNK 0 5.467 0.316 -0.808 0.00 0.00 C+0 HETATM 24 O UNK 0 5.208 1.566 -0.733 0.00 0.00 O+0 HETATM 25 N UNK 0 4.515 -0.520 -1.383 0.00 0.00 N+0 HETATM 26 C UNK 0 3.258 0.025 -1.877 0.00 0.00 C+0 HETATM 27 C UNK 0 2.089 -0.674 -1.333 0.00 0.00 C+0 HETATM 28 O UNK 0 2.103 -1.928 -1.271 0.00 0.00 O+0 HETATM 29 N UNK 0 0.962 0.040 -0.882 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.225 -0.562 -0.377 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.453 0.225 -0.455 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.508 -0.505 -0.269 0.00 0.00 O+0 HETATM 33 N UNK 0 -1.645 1.589 -0.695 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.273 2.780 0.003 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.462 2.643 1.234 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.202 4.058 1.763 0.00 0.00 C+0 HETATM 37 C UNK 0 0.611 3.984 3.042 0.00 0.00 C+0 HETATM 38 N UNK 0 0.859 5.308 3.578 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.694 3.713 -0.985 0.00 0.00 C+0 HETATM 40 O UNK 0 0.581 3.690 -1.125 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.418 4.619 -1.785 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.277 5.679 -1.340 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.822 6.916 -2.144 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.485 7.140 -1.829 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.716 5.429 -1.590 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.011 4.566 -2.492 0.00 0.00 O+0 HETATM 47 N UNK 0 -4.775 6.080 -0.902 0.00 0.00 N+0 HETATM 48 C UNK 0 -4.729 6.529 0.458 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.350 7.970 0.599 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.252 8.943 -0.104 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.217 8.384 2.072 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.843 6.079 1.317 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.646 6.389 2.570 0.00 0.00 O+0 HETATM 54 N UNK 0 -7.012 5.406 1.035 0.00 0.00 N+0 HETATM 55 C UNK 0 -8.245 5.798 0.396 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.335 7.227 -0.018 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.684 7.490 -0.638 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.831 7.266 0.318 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.117 7.563 -0.454 0.00 0.00 C+0 HETATM 60 N UNK 0 -12.091 8.935 -0.918 0.00 0.00 N+0 HETATM 61 C UNK 0 -8.557 4.895 -0.757 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.199 5.360 -1.894 0.00 0.00 O+0 HETATM 63 N UNK 0 -9.169 3.663 -0.699 0.00 0.00 N+0 HETATM 64 C UNK 0 -9.588 2.907 0.459 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.079 2.968 0.504 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.647 2.519 -0.680 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.934 1.623 0.662 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.046 1.599 1.623 0.00 0.00 O+0 HETATM 69 N UNK 0 -9.070 0.390 0.018 0.00 0.00 N+0 HETATM 70 C UNK 0 -10.257 -0.424 -0.178 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.578 -0.605 -1.626 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.470 -1.298 -2.374 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.898 -1.223 -1.927 0.00 0.00 C+0 HETATM 74 C UNK 0 -13.063 -0.418 -1.410 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.275 -1.669 0.622 0.00 0.00 C+0 HETATM 76 O UNK 0 -11.458 -2.195 0.724 0.00 0.00 O+0 HETATM 77 N UNK 0 -9.264 -2.370 1.278 0.00 0.00 N+0 HETATM 78 C UNK 0 -9.051 -2.722 2.693 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.547 -2.626 2.881 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.027 -2.403 1.470 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.089 -3.038 0.670 0.00 0.00 C+0 HETATM 82 C UNK 0 -8.279 -4.498 0.857 0.00 0.00 C+0 HETATM 83 O UNK 0 -9.541 -4.824 0.851 0.00 0.00 O+0 HETATM 84 N UNK 0 -7.378 -5.528 1.031 0.00 0.00 N+0 HETATM 85 C UNK 0 -6.282 -6.021 0.230 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.903 -6.618 -1.054 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.868 -7.174 -1.987 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.835 -7.762 -0.655 0.00 0.00 C+0 HETATM 89 C UNK 0 -5.258 -5.027 -0.058 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.600 -4.197 -0.997 0.00 0.00 O+0 HETATM 91 N UNK 0 -3.990 -4.822 0.509 0.00 0.00 N+0 HETATM 92 C UNK 0 -2.740 -5.445 0.365 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.597 -6.912 0.329 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.008 -7.670 1.562 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.793 -9.171 1.371 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.588 -9.758 0.249 0.00 0.00 C+0 HETATM 97 N UNK 0 -3.276 -11.192 0.205 0.00 0.00 N+0 HETATM 98 C UNK 0 -1.941 -4.861 -0.745 0.00 0.00 C+0 HETATM 99 O UNK 0 -2.539 -4.724 -1.847 0.00 0.00 O+0 HETATM 100 N UNK 0 -0.583 -4.453 -0.668 0.00 0.00 N+0 HETATM 101 C UNK 0 0.351 -4.851 0.311 0.00 0.00 C+0 HETATM 102 C UNK 0 1.555 -5.589 -0.187 0.00 0.00 C+0 HETATM 103 C UNK 0 2.519 -6.025 0.859 0.00 0.00 C+0 HETATM 104 C UNK 0 1.331 -6.658 -1.179 0.00 0.00 C+0 HETATM 105 C UNK 0 0.722 -6.261 -2.479 0.00 0.00 C+0 HETATM 106 C UNK 0 0.780 -3.653 1.141 0.00 0.00 C+0 HETATM 107 O UNK 0 1.536 -4.036 2.129 0.00 0.00 O+0 HETATM 108 O UNK 0 0.493 -2.423 0.976 0.00 0.00 O+0 HETATM 109 C UNK 0 -0.054 -1.207 1.006 0.00 0.00 C+0 HETATM 110 C UNK 0 -1.335 -1.108 1.827 0.00 0.00 C+0 HETATM 111 C UNK 0 3.256 -0.090 -3.401 0.00 0.00 C+0 HETATM 112 C UNK 0 3.397 -1.533 -3.830 0.00 0.00 C+0 HETATM 113 C UNK 0 1.984 0.521 -3.904 0.00 0.00 C+0 HETATM 114 H UNK 0 22.318 0.165 -1.621 0.00 0.00 H+0 HETATM 115 H UNK 0 23.499 -0.737 -0.597 0.00 0.00 H+0 HETATM 116 H UNK 0 21.736 -1.154 -0.586 0.00 0.00 H+0 HETATM 117 H UNK 0 22.812 0.267 1.363 0.00 0.00 H+0 HETATM 118 H UNK 0 22.602 1.646 0.129 0.00 0.00 H+0 HETATM 119 H UNK 0 20.660 1.293 1.767 0.00 0.00 H+0 HETATM 120 H UNK 0 20.534 -0.375 1.154 0.00 0.00 H+0 HETATM 121 H UNK 0 20.221 2.166 -0.594 0.00 0.00 H+0 HETATM 122 H UNK 0 20.175 0.457 -1.197 0.00 0.00 H+0 HETATM 123 H UNK 0 17.963 1.248 -0.958 0.00 0.00 H+0 HETATM 124 H UNK 0 18.287 0.017 0.323 0.00 0.00 H+0 HETATM 125 H UNK 0 18.815 1.794 2.001 0.00 0.00 H+0 HETATM 126 H UNK 0 18.547 3.024 0.780 0.00 0.00 H+0 HETATM 127 H UNK 0 16.175 2.598 0.597 0.00 0.00 H+0 HETATM 128 H UNK 0 16.636 2.913 2.259 0.00 0.00 H+0 HETATM 129 H UNK 0 15.019 1.266 2.404 0.00 0.00 H+0 HETATM 130 H UNK 0 16.559 0.479 2.771 0.00 0.00 H+0 HETATM 131 H UNK 0 16.406 -0.856 0.677 0.00 0.00 H+0 HETATM 132 H UNK 0 14.919 -0.819 1.605 0.00 0.00 H+0 HETATM 133 H UNK 0 14.595 -0.678 -0.783 0.00 0.00 H+0 HETATM 134 H UNK 0 15.252 0.982 -0.822 0.00 0.00 H+0 HETATM 135 H UNK 0 13.651 1.639 0.943 0.00 0.00 H+0 HETATM 136 H UNK 0 12.988 -0.008 1.058 0.00 0.00 H+0 HETATM 137 H UNK 0 12.220 0.103 -1.306 0.00 0.00 H+0 HETATM 138 H UNK 0 12.733 1.800 -1.424 0.00 0.00 H+0 HETATM 139 H UNK 0 11.396 2.418 0.484 0.00 0.00 H+0 HETATM 140 H UNK 0 10.937 0.753 0.859 0.00 0.00 H+0 HETATM 141 H UNK 0 9.871 0.637 -1.547 0.00 0.00 H+0 HETATM 142 H UNK 0 10.125 2.403 -1.600 0.00 0.00 H+0 HETATM 143 H UNK 0 6.947 1.614 0.580 0.00 0.00 H+0 HETATM 144 H UNK 0 7.035 -1.044 -0.852 0.00 0.00 H+0 HETATM 145 H UNK 0 6.146 0.226 1.785 0.00 0.00 H+0 HETATM 146 H UNK 0 7.519 -0.861 1.622 0.00 0.00 H+0 HETATM 147 H UNK 0 5.343 -1.942 2.376 0.00 0.00 H+0 HETATM 148 H UNK 0 4.566 -1.508 0.862 0.00 0.00 H+0 HETATM 149 H UNK 0 5.167 -3.824 0.895 0.00 0.00 H+0 HETATM 150 H UNK 0 6.886 -3.476 1.408 0.00 0.00 H+0 HETATM 151 H UNK 0 5.877 -3.864 -1.180 0.00 0.00 H+0 HETATM 152 H UNK 0 7.479 -3.357 -0.718 0.00 0.00 H+0 HETATM 153 H UNK 0 4.644 -1.541 -1.503 0.00 0.00 H+0 HETATM 154 H UNK 0 3.212 1.091 -1.628 0.00 0.00 H+0 HETATM 155 H UNK 0 0.988 1.090 -0.919 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.343 -1.506 -1.024 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.203 1.805 -1.595 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.229 3.333 0.349 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.058 2.163 2.039 0.00 0.00 H+0 HETATM 160 H UNK 0 0.516 2.209 1.080 0.00 0.00 H+0 HETATM 161 H UNK 0 0.423 4.632 1.052 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.114 4.624 1.964 0.00 0.00 H+0 HETATM 163 H UNK 0 1.614 3.515 2.869 0.00 0.00 H+0 HETATM 164 H UNK 0 0.136 3.388 3.832 0.00 0.00 H+0 HETATM 165 H UNK 0 1.675 5.716 3.098 0.00 0.00 H+0 HETATM 166 H UNK 0 0.045 5.962 3.380 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.354 4.546 -2.864 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.110 5.863 -0.260 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.429 7.793 -1.957 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.898 6.659 -3.241 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.103 6.393 -1.275 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.653 6.228 -1.489 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.786 5.978 0.863 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.316 8.168 0.198 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.785 9.954 -0.158 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.169 9.064 0.492 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.533 8.572 -1.101 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.659 9.372 2.086 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.661 7.609 2.634 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.202 8.639 2.518 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.048 4.381 1.363 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.063 5.625 1.146 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.601 7.480 -0.829 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.206 7.879 0.846 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.735 8.556 -0.981 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.886 6.880 -1.550 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.917 6.289 0.752 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.714 8.001 1.150 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.242 6.877 -1.316 0.00 0.00 H+0 HETATM 190 H UNK 0 -13.009 7.433 0.185 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.498 9.461 -0.247 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.576 8.936 -1.838 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.376 3.177 -1.631 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.275 3.592 1.324 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.499 2.422 1.389 0.00 0.00 H+0 HETATM 196 H UNK 0 -11.429 4.008 0.643 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.627 2.395 -0.466 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.190 -0.054 -0.396 0.00 0.00 H+0 HETATM 199 H UNK 0 -11.156 0.168 0.228 0.00 0.00 H+0 HETATM 200 H UNK 0 -10.625 0.431 -2.115 0.00 0.00 H+0 HETATM 201 H UNK 0 -9.492 -2.392 -2.214 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.495 -0.833 -2.168 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.659 -1.059 -3.463 0.00 0.00 H+0 HETATM 204 H UNK 0 -11.960 -2.295 -1.634 0.00 0.00 H+0 HETATM 205 H UNK 0 -12.009 -1.232 -3.037 0.00 0.00 H+0 HETATM 206 H UNK 0 -13.056 0.561 -1.948 0.00 0.00 H+0 HETATM 207 H UNK 0 -13.029 -0.214 -0.345 0.00 0.00 H+0 HETATM 208 H UNK 0 -14.043 -0.874 -1.723 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.497 -2.066 3.422 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.426 -3.745 2.891 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.108 -3.510 3.346 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.264 -1.752 3.537 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.109 -1.303 1.310 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.004 -2.700 1.341 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.024 -2.874 -0.416 0.00 0.00 H+0 HETATM 216 H UNK 0 -7.507 -6.091 1.945 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.858 -6.904 0.786 0.00 0.00 H+0 HETATM 218 H UNK 0 -7.486 -5.852 -1.603 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.239 -7.916 -1.414 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.248 -6.434 -2.489 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.414 -7.775 -2.741 0.00 0.00 H+0 HETATM 222 H UNK 0 -7.840 -8.552 -1.421 0.00 0.00 H+0 HETATM 223 H UNK 0 -8.863 -7.364 -0.558 0.00 0.00 H+0 HETATM 224 H UNK 0 -7.441 -8.166 0.300 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.965 -3.957 1.202 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.097 -5.113 1.300 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.105 -7.302 -0.589 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.525 -7.225 0.154 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.389 -7.352 2.446 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.042 -7.553 1.891 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.937 -9.722 2.312 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.712 -9.308 1.098 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.315 -9.295 -0.720 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.671 -9.681 0.482 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.965 -11.525 1.144 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.155 -11.683 -0.042 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.257 -3.785 -1.426 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.144 -5.528 1.039 0.00 0.00 H+0 HETATM 239 H UNK 0 2.138 -4.781 -0.778 0.00 0.00 H+0 HETATM 240 H UNK 0 1.946 -6.282 1.785 0.00 0.00 H+0 HETATM 241 H UNK 0 3.231 -5.233 1.122 0.00 0.00 H+0 HETATM 242 H UNK 0 3.043 -6.945 0.509 0.00 0.00 H+0 HETATM 243 H UNK 0 0.743 -7.499 -0.695 0.00 0.00 H+0 HETATM 244 H UNK 0 2.324 -7.124 -1.402 0.00 0.00 H+0 HETATM 245 H UNK 0 0.959 -5.246 -2.807 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.365 -6.479 -2.470 0.00 0.00 H+0 HETATM 247 H UNK 0 1.119 -6.934 -3.319 0.00 0.00 H+0 HETATM 248 H UNK 0 0.658 -0.492 1.530 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.003 -1.322 2.892 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.710 -0.088 1.850 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.070 -1.876 1.567 0.00 0.00 H+0 HETATM 252 H UNK 0 4.119 0.476 -3.780 0.00 0.00 H+0 HETATM 253 H UNK 0 2.420 -2.041 -3.580 0.00 0.00 H+0 HETATM 254 H UNK 0 3.472 -1.621 -4.936 0.00 0.00 H+0 HETATM 255 H UNK 0 4.274 -2.042 -3.423 0.00 0.00 H+0 HETATM 256 H UNK 0 1.815 1.530 -3.451 0.00 0.00 H+0 HETATM 257 H UNK 0 1.133 -0.130 -3.604 0.00 0.00 H+0 HETATM 258 H UNK 0 1.948 0.659 -5.002 0.00 0.00 H+0 CONECT 1 2 114 115 116 CONECT 2 1 3 117 118 CONECT 3 2 4 119 120 CONECT 4 3 5 121 122 CONECT 5 4 6 123 124 CONECT 6 5 7 125 126 CONECT 7 6 8 127 128 CONECT 8 7 9 129 130 CONECT 9 8 10 131 132 CONECT 10 9 11 133 134 CONECT 11 10 12 135 136 CONECT 12 11 13 137 138 CONECT 13 12 14 139 140 CONECT 14 13 15 141 142 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 143 CONECT 18 17 19 23 144 CONECT 19 18 20 145 146 CONECT 20 19 21 147 148 CONECT 21 20 22 149 150 CONECT 22 21 151 152 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 153 CONECT 26 25 27 111 154 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 155 CONECT 30 29 31 109 156 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 157 CONECT 34 33 35 39 158 CONECT 35 34 36 159 160 CONECT 36 35 37 161 162 CONECT 37 36 38 163 164 CONECT 38 37 165 166 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 167 CONECT 42 41 43 45 168 CONECT 43 42 44 169 170 CONECT 44 43 171 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 172 CONECT 48 47 49 52 173 CONECT 49 48 50 51 174 CONECT 50 49 175 176 177 CONECT 51 49 178 179 180 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 181 CONECT 55 54 56 61 182 CONECT 56 55 57 183 184 CONECT 57 56 58 185 186 CONECT 58 57 59 187 188 CONECT 59 58 60 189 190 CONECT 60 59 191 192 CONECT 61 55 62 63 CONECT 62 61 CONECT 63 61 64 193 CONECT 64 63 65 67 194 CONECT 65 64 66 195 196 CONECT 66 65 197 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 198 CONECT 70 69 71 75 199 CONECT 71 70 72 73 200 CONECT 72 71 201 202 203 CONECT 73 71 74 204 205 CONECT 74 73 206 207 208 CONECT 75 70 76 77 CONECT 76 75 CONECT 77 75 78 81 CONECT 78 77 79 209 210 CONECT 79 78 80 211 212 CONECT 80 79 81 213 214 CONECT 81 80 82 77 215 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 216 CONECT 85 84 86 89 217 CONECT 86 85 87 88 218 CONECT 87 86 219 220 221 CONECT 88 86 222 223 224 CONECT 89 85 90 91 CONECT 90 89 CONECT 91 89 92 225 CONECT 92 91 93 98 226 CONECT 93 92 94 227 228 CONECT 94 93 95 229 230 CONECT 95 94 96 231 232 CONECT 96 95 97 233 234 CONECT 97 96 235 236 CONECT 98 92 99 100 CONECT 99 98 CONECT 100 98 101 237 CONECT 101 100 102 106 238 CONECT 102 101 103 104 239 CONECT 103 102 240 241 242 CONECT 104 102 105 243 244 CONECT 105 104 245 246 247 CONECT 106 101 107 108 CONECT 107 106 CONECT 108 106 109 CONECT 109 108 110 30 248 CONECT 110 109 249 250 251 CONECT 111 26 112 113 252 CONECT 112 111 253 254 255 CONECT 113 111 256 257 258 CONECT 114 1 CONECT 115 1 CONECT 116 1 CONECT 117 2 CONECT 118 2 CONECT 119 3 CONECT 120 3 CONECT 121 4 CONECT 122 4 CONECT 123 5 CONECT 124 5 CONECT 125 6 CONECT 126 6 CONECT 127 7 CONECT 128 7 CONECT 129 8 CONECT 130 8 CONECT 131 9 CONECT 132 9 CONECT 133 10 CONECT 134 10 CONECT 135 11 CONECT 136 11 CONECT 137 12 CONECT 138 12 CONECT 139 13 CONECT 140 13 CONECT 141 14 CONECT 142 14 CONECT 143 17 CONECT 144 18 CONECT 145 19 CONECT 146 19 CONECT 147 20 CONECT 148 20 CONECT 149 21 CONECT 150 21 CONECT 151 22 CONECT 152 22 CONECT 153 25 CONECT 154 26 CONECT 155 29 CONECT 156 30 CONECT 157 33 CONECT 158 34 CONECT 159 35 CONECT 160 35 CONECT 161 36 CONECT 162 36 CONECT 163 37 CONECT 164 37 CONECT 165 38 CONECT 166 38 CONECT 167 41 CONECT 168 42 CONECT 169 43 CONECT 170 43 CONECT 171 44 CONECT 172 47 CONECT 173 48 CONECT 174 49 CONECT 175 50 CONECT 176 50 CONECT 177 50 CONECT 178 51 CONECT 179 51 CONECT 180 51 CONECT 181 54 CONECT 182 55 CONECT 183 56 CONECT 184 56 CONECT 185 57 CONECT 186 57 CONECT 187 58 CONECT 188 58 CONECT 189 59 CONECT 190 59 CONECT 191 60 CONECT 192 60 CONECT 193 63 CONECT 194 64 CONECT 195 65 CONECT 196 65 CONECT 197 66 CONECT 198 69 CONECT 199 70 CONECT 200 71 CONECT 201 72 CONECT 202 72 CONECT 203 72 CONECT 204 73 CONECT 205 73 CONECT 206 74 CONECT 207 74 CONECT 208 74 CONECT 209 78 CONECT 210 78 CONECT 211 79 CONECT 212 79 CONECT 213 80 CONECT 214 80 CONECT 215 81 CONECT 216 84 CONECT 217 85 CONECT 218 86 CONECT 219 87 CONECT 220 87 CONECT 221 87 CONECT 222 88 CONECT 223 88 CONECT 224 88 CONECT 225 91 CONECT 226 92 CONECT 227 93 CONECT 228 93 CONECT 229 94 CONECT 230 94 CONECT 231 95 CONECT 232 95 CONECT 233 96 CONECT 234 96 CONECT 235 97 CONECT 236 97 CONECT 237 100 CONECT 238 101 CONECT 239 102 CONECT 240 103 CONECT 241 103 CONECT 242 103 CONECT 243 104 CONECT 244 104 CONECT 245 105 CONECT 246 105 CONECT 247 105 CONECT 248 109 CONECT 249 110 CONECT 250 110 CONECT 251 110 CONECT 252 111 CONECT 253 112 CONECT 254 112 CONECT 255 112 CONECT 256 113 CONECT 257 113 CONECT 258 113 MASTER 0 0 0 0 0 0 0 0 258 0 518 0 END SMILES for NP0010669 (Paenibacterin)[H]OC([H])([H])[C@]1([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)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0010669 (Paenibacterin)InChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109)/t50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-/m0/s1 3D Structure for NP0010669 (Paenibacterin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H145N17O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1605.1310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1604.10044 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S,16S,19S,22S,25S,28S,31S,36aS)-6,25-bis(4-aminobutyl)-16-(3-aminopropyl)-9,31-bis[(2S)-butan-2-yl]-19,28-bis(hydroxymethyl)-12-methyl-1,4,7,10,14,17,20,23,26,29,32-undecaoxo-3,22-bis(propan-2-yl)-tetratriacontahydro-1H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-13-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-aminobutyl]pentadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S,16S,19S,22S,25S,28S,31S,36aS)-6,25-bis(4-aminobutyl)-16-(3-aminopropyl)-9,31-bis[(2S)-butan-2-yl]-19,28-bis(hydroxymethyl)-3,22-diisopropyl-12-methyl-1,4,7,10,14,17,20,23,26,29,32-undecaoxo-tetracosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-13-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-aminobutyl]pentadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN)NC1=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109)/t50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GZPVAWHDCVFCAB-APSGCZIASA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020380 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442854 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Paenibacterin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 78319277 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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