Showing NP-Card for Plantaribactin (NP0020036)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:31:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:32:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020036 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plantaribactin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plantaribactin is found in Burkholderia plantarii. Plantaribactin was first documented in 2019 (PMID: 31276269). Based on a literature review very few articles have been published on (2R,3S)-2-hydroxy-3-{[(1S)-2-hydroxy-1-{[(1R)-2-hydroxy-1-{[(3R,9S,12R,15S)-2,5,8,11,14-pentahydroxy-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-9-[2-(C-hydroxycarbonimidoyl)ethyl]-1,4,7,10,13-pentaazacyclooctadeca-1,4,7,10,13-pentaen-15-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxydodecylidene)amino]propanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020036 (Plantaribactin)
Mrv1652307042107503D
153153 0 0 0 0 999 V2000
16.2442 -0.9895 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9612 -0.7909 -1.2091 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3600 -1.4174 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0071 -1.1097 0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6495 0.2773 0.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5737 1.2997 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4919 0.9951 -1.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1191 0.9503 -0.6415 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7632 2.2706 -0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4054 2.2265 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3583 1.8498 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0476 1.8412 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9702 2.1899 1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 1.4556 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.4895 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0172 0.1278 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5624 -0.8533 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -0.0343 1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -1.3189 1.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8067 -1.8737 2.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5516 -0.9613 4.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 -1.1429 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 0.0729 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -2.1566 1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -1.8414 2.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3932 -2.9858 2.5695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7252 -2.6262 2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 -1.3746 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -1.4491 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -0.8715 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -0.4111 -0.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0419 -1.1293 -1.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.1144 -2.7297 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6122 -3.2788 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9101 -1.6753 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8298 -2.0079 -1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9669 -2.8868 -1.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9071 -4.3149 -0.8556 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2588 -4.8585 -0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2269 -4.4254 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5776 -5.8521 -1.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5680 -5.6866 -3.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 -0.6817 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3073 0.3089 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3185 0.2247 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3746 1.5117 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4524 2.5535 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6727 3.3841 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8215 4.6610 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6246 3.0247 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3015 2.9157 -2.8830 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4852 2.6730 -4.0775 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6001 1.5550 -4.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7096 0.5455 -5.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 1.4325 -3.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 1.7028 -1.1726 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 1.4888 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 0.5260 0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 2.3433 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4463 2.6917 1.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9433 1.8186 2.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6993 0.7848 3.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8394 1.2400 3.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 2.1206 4.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0983 0.7364 3.5978 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5231 -0.3171 4.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8517 1.0624 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 1.5222 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 2.3772 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0567 3.6637 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 1.8183 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 2.4826 -2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 0.5131 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0113 -1.2614 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.5394 -1.8393 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2911 0.2507 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9804 -1.3423 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.4940 -2.5495 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -1.5507 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -1.7383 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3995 0.6500 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6476 0.2434 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3282 2.2754 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5285 1.5148 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4881 1.8573 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6892 0.0756 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 0.6717 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0830 0.1071 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6602 2.9936 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5097 2.6713 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 1.5151 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1577 3.2588 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4265 2.6322 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5316 0.8364 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8977 1.1527 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 1.9182 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 0.7966 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -2.0372 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -2.0110 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -2.8548 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -0.2652 4.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.1508 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 -0.9225 2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -3.7843 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -3.3882 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -2.9585 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 -0.8124 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -0.7911 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -0.4615 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -1.7516 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 -1.6951 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -2.9195 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5815 -3.3916 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 -1.8492 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 -4.1102 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0821 -1.0908 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1555 -1.0298 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1681 -2.3914 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5343 -2.8225 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7597 -2.4325 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5337 -4.6175 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3316 -4.8893 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6367 -3.5834 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8193 -0.7162 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3942 2.0142 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3399 1.1949 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4007 2.6828 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8281 3.7513 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9199 3.8380 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0696 2.0968 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2242 2.6035 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 3.6545 -4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8093 -0.4484 -4.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 0.7006 -6.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4797 0.9031 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 3.4154 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 3.4456 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 3.4413 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 1.3830 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 2.5618 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 0.4406 3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -0.1706 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8193 2.6290 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 2.4100 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 3.9778 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -0.0682 -2.4979 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
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15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
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20 21 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
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55 56 1 0 0 0 0
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56 58 2 0 0 0 0
53 59 1 0 0 0 0
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60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
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66 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
15 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
71 31 1 0 0 0 0
1 78 1 0 0 0 0
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1 80 1 0 0 0 0
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3 83 1 0 0 0 0
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6 89 1 0 0 0 0
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14101 1 0 0 0 0
15102 1 1 0 0 0
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M END
3D MOL for NP0020036 (Plantaribactin)
RDKit 3D
153153 0 0 0 0 0 0 0 0999 V2000
16.2442 -0.9895 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9612 -0.7909 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3600 -1.4174 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0071 -1.1097 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6495 0.2773 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5737 1.2997 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4919 0.9951 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1191 0.9503 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 2.2706 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4054 2.2265 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3583 1.8498 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 1.8412 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9702 2.1899 1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 1.4556 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.4895 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0172 0.1278 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5624 -0.8533 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -0.0343 1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -1.3189 1.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8067 -1.8737 2.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -0.9613 4.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 -1.1429 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 0.0729 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -2.1566 1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -1.8414 2.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3932 -2.9858 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -2.6262 2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 -1.3746 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -1.4491 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -0.8715 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -0.4111 -0.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0419 -1.1293 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -2.1120 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9157 -2.6080 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -3.1932 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6122 -3.2788 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8298 -2.0079 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5680 -5.6866 -3.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 -0.6817 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3073 0.3089 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3185 0.2247 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3746 1.5117 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4524 2.5535 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6727 3.3841 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8215 4.6610 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6246 3.0247 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9537 2.3433 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4463 2.6917 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5807 2.3772 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.1258 1.8183 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.5394 -1.8393 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2911 0.2507 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9804 -1.3423 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0696 -1.2049 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4940 -2.5495 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -1.5507 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -1.7383 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3995 0.6500 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6476 0.2434 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3282 2.2754 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5285 1.5148 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4881 1.8573 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.4261 0.6717 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0830 0.1071 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.5097 2.6713 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 1.5151 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1577 3.2588 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4265 2.6322 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5316 0.8364 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8977 1.1527 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 1.9182 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 0.7966 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -2.0372 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3346 -2.8548 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0932 -3.1508 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8545 -2.9195 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9352 -0.0682 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
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6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
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25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
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33 34 1 0
34 35 1 0
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36 38 1 0
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39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
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47 49 1 0
49 50 1 0
50 51 1 0
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51 53 1 0
53 54 1 0
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15 73 1 0
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71 31 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
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4 85 1 0
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5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
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8 94 1 0
9 95 1 0
9 96 1 0
10 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
14101 1 0
15102 1 1
18103 1 0
19104 1 6
20105 1 0
20106 1 0
21107 1 0
24108 1 0
25109 1 1
26110 1 0
26111 1 0
27112 1 0
30113 1 0
31114 1 6
32115 1 0
32116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
38122 1 6
39123 1 0
39124 1 0
40125 1 0
40126 1 0
41127 1 0
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46130 1 0
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50133 1 0
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55137 1 0
55138 1 0
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64145 1 0
64146 1 0
65147 1 0
65148 1 0
67149 1 0
70150 1 0
73151 1 1
74152 1 0
77153 1 0
M END
3D SDF for NP0020036 (Plantaribactin)
Mrv1652307042107503D
153153 0 0 0 0 999 V2000
16.2442 -0.9895 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9612 -0.7909 -1.2091 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3600 -1.4174 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0071 -1.1097 0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6495 0.2773 0.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5737 1.2997 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4919 0.9951 -1.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1191 0.9503 -0.6415 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7632 2.2706 -0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4054 2.2265 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3583 1.8498 -0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0476 1.8412 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9702 2.1899 1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 1.4556 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.4895 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0172 0.1278 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5624 -0.8533 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -0.0343 1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -1.3189 1.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8067 -1.8737 2.9832 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5516 -0.9613 4.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 -1.1429 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 0.0729 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -2.1566 1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -1.8414 2.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
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-12.2588 -4.8585 -0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3364 -0.6817 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3073 0.3089 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3185 0.2247 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3746 1.5117 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4524 2.5535 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6727 3.3841 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8215 4.6610 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6246 3.0247 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.9537 2.3433 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4463 2.6917 1.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9433 1.8186 2.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6993 0.7848 3.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8394 1.2400 3.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 2.1206 4.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0983 0.7364 3.5978 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5231 -0.3171 4.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 2.0061 -0.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 1.0624 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 1.5222 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 2.3772 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0567 3.6637 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 1.8183 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 2.4826 -2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 0.5131 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0113 -1.2614 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8002 -0.0416 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.2911 0.2507 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9804 -1.3423 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.4940 -2.5495 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -1.5507 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -1.7383 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3995 0.6500 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6476 0.2434 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3282 2.2754 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5285 1.5148 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4881 1.8573 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6892 0.0756 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 0.6717 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0830 0.1071 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6602 2.9936 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5097 2.6713 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 1.5151 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1577 3.2588 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4265 2.6322 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5316 0.8364 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8977 1.1527 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 1.9182 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 0.7966 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -2.0372 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -2.0110 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -2.8548 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -0.2652 4.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.1508 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9352 -0.0682 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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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 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
38 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 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
56 58 2 0 0 0 0
53 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 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
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
15 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
71 31 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 0 0 0 0
5 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
7 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
14101 1 0 0 0 0
15102 1 1 0 0 0
18103 1 0 0 0 0
19104 1 6 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
21107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 1 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
27112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 6 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
38122 1 6 0 0 0
39123 1 0 0 0 0
39124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
43129 1 0 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 0 0 0 0
53134 1 6 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
55137 1 0 0 0 0
55138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
59141 1 0 0 0 0
62142 1 6 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
64145 1 0 0 0 0
64146 1 0 0 0 0
65147 1 0 0 0 0
65148 1 0 0 0 0
67149 1 0 0 0 0
70150 1 0 0 0 0
73151 1 1 0 0 0
74152 1 0 0 0 0
77153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020036
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([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])(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])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H76N14O19/c1-2-3-4-5-6-7-8-9-10-17-33(62)54-35(36(64)44(72)73)43(71)53-31(25-60)42(70)52-30(24-59)41(69)50-27-14-11-20-46-37(65)26(15-12-21-57(76)55-74)48-34(63)23-47-38(66)29(18-19-32(45)61)51-40(68)28(49-39(27)67)16-13-22-58(77)56-75/h26-31,35-36,59-60,64,76-77H,2-25H2,1H3,(H2,45,61)(H,46,65)(H,47,66)(H,48,63)(H,49,67)(H,50,69)(H,51,68)(H,52,70)(H,53,71)(H,54,62)(H,72,73)/t26-,27+,28-,29+,30-,31+,35+,36-/m1/s1
> <INCHI_KEY>
LZKYOIUQAOXDOE-KXPMJRMKSA-N
> <FORMULA>
C44H76N14O19
> <MOLECULAR_WEIGHT>
1105.171
> <EXACT_MASS>
1104.541116283
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
111.16070955439434
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(2-carbamoylethyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid
> <ALOGPS_LOGP>
-0.18
> <JCHEM_LOGP>
-5.806277679333332
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.323464902113313
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5351602901193493
> <JCHEM_POLAR_SURFACE_AREA>
508.78
> <JCHEM_REFRACTIVITY>
264.5714000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(2-carbamoylethyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020036 (Plantaribactin)
RDKit 3D
153153 0 0 0 0 0 0 0 0999 V2000
16.2442 -0.9895 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9612 -0.7909 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3600 -1.4174 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0071 -1.1097 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6495 0.2773 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5737 1.2997 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4919 0.9951 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1191 0.9503 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 2.2706 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4054 2.2265 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3583 1.8498 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 1.8412 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9702 2.1899 1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 1.4556 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.4895 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0172 0.1278 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5624 -0.8533 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -0.0343 1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -1.3189 1.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8067 -1.8737 2.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -0.9613 4.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 -1.1429 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 0.0729 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -2.1566 1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -1.8414 2.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3932 -2.9858 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -2.6262 2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 -1.3746 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -1.4491 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -0.8715 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -0.4111 -0.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0419 -1.1293 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -2.1120 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9157 -2.6080 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8500 -3.1932 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1144 -2.7297 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6122 -3.2788 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9101 -1.6753 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8298 -2.0079 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9669 -2.8868 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9071 -4.3149 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2588 -4.8585 -0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2269 -4.4254 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5776 -5.8521 -1.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5680 -5.6866 -3.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3364 -0.6817 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3073 0.3089 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3185 0.2247 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3746 1.5117 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4524 2.5535 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6727 3.3841 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8215 4.6610 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6246 3.0247 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3015 2.9157 -2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4852 2.6730 -4.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 1.5550 -4.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7096 0.5455 -5.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6248 1.4325 -3.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 1.7028 -1.1726 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 1.4888 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 0.5260 0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 2.3433 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4463 2.6917 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 1.8186 2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 0.7848 3.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 1.2400 3.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 2.1206 4.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0983 0.7364 3.5978 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5231 -0.3171 4.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 2.0061 -0.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 1.0624 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 1.5222 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 2.3772 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0567 3.6637 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 1.8183 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 2.4826 -2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 0.5131 -1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0113 -1.2614 -3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8002 -0.0416 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5394 -1.8393 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2911 0.2507 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9804 -1.3423 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0696 -1.2049 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4940 -2.5495 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -1.5507 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -1.7383 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3995 0.6500 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6476 0.2434 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3282 2.2754 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5285 1.5148 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4881 1.8573 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6892 0.0756 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 0.6717 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0830 0.1071 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6602 2.9936 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5097 2.6713 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3875 1.5151 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1577 3.2588 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4265 2.6322 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5316 0.8364 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8977 1.1527 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 1.9182 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 0.7966 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -2.0372 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -2.0110 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -2.8548 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -0.2652 4.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -3.1508 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 -0.9225 2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -3.7843 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -3.3882 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -2.9585 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 -0.8124 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -0.7911 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -0.4615 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -1.7516 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 -1.6951 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -2.9195 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5815 -3.3916 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 -1.8492 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 -4.1102 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0821 -1.0908 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1555 -1.0298 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1681 -2.3914 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5343 -2.8225 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7597 -2.4325 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5337 -4.6175 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3316 -4.8893 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6367 -3.5834 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8193 -0.7162 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3942 2.0142 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3399 1.1949 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4007 2.6828 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8281 3.7513 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9199 3.8380 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0696 2.0968 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2242 2.6035 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9525 3.6545 -4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8093 -0.4484 -4.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7005 0.7006 -6.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4797 0.9031 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 3.4154 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 3.4456 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 3.4413 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 1.3830 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 2.5618 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 0.4406 3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 -0.1706 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 1.6088 5.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 2.6290 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 2.4100 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 3.9778 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -0.0682 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
38 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
53 59 1 0
59 60 1 0
60 61 2 0
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62 63 1 0
63 64 1 0
64 65 1 0
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66 67 1 0
66 68 1 0
68 69 2 0
62 70 1 0
70 71 1 0
71 72 2 0
15 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
71 31 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
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4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
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7 91 1 0
7 92 1 0
8 93 1 0
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9 95 1 0
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10 97 1 0
10 98 1 0
11 99 1 0
11100 1 0
14101 1 0
15102 1 1
18103 1 0
19104 1 6
20105 1 0
20106 1 0
21107 1 0
24108 1 0
25109 1 1
26110 1 0
26111 1 0
27112 1 0
30113 1 0
31114 1 6
32115 1 0
32116 1 0
33117 1 0
33118 1 0
34119 1 0
34120 1 0
35121 1 0
38122 1 6
39123 1 0
39124 1 0
40125 1 0
40126 1 0
41127 1 0
41128 1 0
43129 1 0
46130 1 0
49131 1 0
49132 1 0
50133 1 0
53134 1 6
54135 1 0
54136 1 0
55137 1 0
55138 1 0
57139 1 0
57140 1 0
59141 1 0
62142 1 6
63143 1 0
63144 1 0
64145 1 0
64146 1 0
65147 1 0
65148 1 0
67149 1 0
70150 1 0
73151 1 1
74152 1 0
77153 1 0
M END
PDB for NP0020036 (Plantaribactin)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 16.244 -0.990 -2.509 0.00 0.00 C+0 HETATM 2 C UNK 0 16.961 -0.791 -1.209 0.00 0.00 C+0 HETATM 3 C UNK 0 16.360 -1.417 -0.020 0.00 0.00 C+0 HETATM 4 C UNK 0 15.007 -1.110 0.453 0.00 0.00 C+0 HETATM 5 C UNK 0 14.649 0.277 0.827 0.00 0.00 C+0 HETATM 6 C UNK 0 14.574 1.300 -0.245 0.00 0.00 C+0 HETATM 7 C UNK 0 13.492 0.995 -1.271 0.00 0.00 C+0 HETATM 8 C UNK 0 12.119 0.950 -0.642 0.00 0.00 C+0 HETATM 9 C UNK 0 11.763 2.271 -0.053 0.00 0.00 C+0 HETATM 10 C UNK 0 10.405 2.227 0.605 0.00 0.00 C+0 HETATM 11 C UNK 0 9.358 1.850 -0.408 0.00 0.00 C+0 HETATM 12 C UNK 0 8.048 1.841 0.262 0.00 0.00 C+0 HETATM 13 O UNK 0 7.970 2.190 1.466 0.00 0.00 O+0 HETATM 14 N UNK 0 6.846 1.456 -0.383 0.00 0.00 N+0 HETATM 15 C UNK 0 5.582 1.490 0.345 0.00 0.00 C+0 HETATM 16 C UNK 0 5.017 0.128 0.576 0.00 0.00 C+0 HETATM 17 O UNK 0 5.562 -0.853 0.056 0.00 0.00 O+0 HETATM 18 N UNK 0 3.870 -0.034 1.383 0.00 0.00 N+0 HETATM 19 C UNK 0 3.223 -1.319 1.656 0.00 0.00 C+0 HETATM 20 C UNK 0 3.807 -1.874 2.983 0.00 0.00 C+0 HETATM 21 O UNK 0 3.552 -0.961 4.016 0.00 0.00 O+0 HETATM 22 C UNK 0 1.778 -1.143 1.799 0.00 0.00 C+0 HETATM 23 O UNK 0 1.339 0.073 1.800 0.00 0.00 O+0 HETATM 24 N UNK 0 0.836 -2.157 1.933 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.595 -1.841 2.096 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.393 -2.986 2.570 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.725 -2.626 2.714 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.102 -1.375 0.753 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.304 -1.449 -0.217 0.00 0.00 O+0 HETATM 30 N UNK 0 -2.403 -0.872 0.587 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.852 -0.411 -0.737 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.042 -1.129 -1.220 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.642 -2.112 -0.193 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.916 -2.608 -0.811 0.00 0.00 C+0 HETATM 35 N UNK 0 -6.850 -3.193 0.083 0.00 0.00 N+0 HETATM 36 C UNK 0 -8.114 -2.730 0.484 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.612 -3.279 1.505 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.910 -1.675 -0.157 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.830 -2.008 -1.227 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.967 -2.887 -1.168 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.907 -4.315 -0.856 0.00 0.00 C+0 HETATM 42 N UNK 0 -12.259 -4.859 -0.900 0.00 0.00 N+0 HETATM 43 O UNK 0 -13.227 -4.425 -0.072 0.00 0.00 O+0 HETATM 44 N UNK 0 -12.578 -5.852 -1.810 0.00 0.00 N+0 HETATM 45 O UNK 0 -12.568 -5.687 -3.046 0.00 0.00 O+0 HETATM 46 N UNK 0 -9.336 -0.682 0.830 0.00 0.00 N+0 HETATM 47 C UNK 0 -10.307 0.309 0.778 0.00 0.00 C+0 HETATM 48 O UNK 0 -11.319 0.225 1.588 0.00 0.00 O+0 HETATM 49 C UNK 0 -10.375 1.512 -0.099 0.00 0.00 C+0 HETATM 50 N UNK 0 -9.452 2.554 0.281 0.00 0.00 N+0 HETATM 51 C UNK 0 -8.673 3.384 -0.500 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.822 4.661 -0.362 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.625 3.025 -1.538 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.302 2.916 -2.883 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.485 2.673 -4.077 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.600 1.555 -4.192 0.00 0.00 C+0 HETATM 57 N UNK 0 -6.710 0.546 -5.178 0.00 0.00 N+0 HETATM 58 O UNK 0 -5.625 1.433 -3.368 0.00 0.00 O+0 HETATM 59 N UNK 0 -7.095 1.703 -1.173 0.00 0.00 N+0 HETATM 60 C UNK 0 -6.122 1.489 -0.130 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.330 0.526 0.617 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.954 2.343 0.046 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.446 2.692 1.371 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.943 1.819 2.395 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.699 0.785 3.109 0.00 0.00 C+0 HETATM 66 N UNK 0 -5.839 1.240 3.884 0.00 0.00 N+0 HETATM 67 O UNK 0 -5.678 2.121 4.868 0.00 0.00 O+0 HETATM 68 N UNK 0 -7.098 0.736 3.598 0.00 0.00 N+0 HETATM 69 O UNK 0 -7.523 -0.317 4.155 0.00 0.00 O+0 HETATM 70 N UNK 0 -3.864 2.006 -0.849 0.00 0.00 N+0 HETATM 71 C UNK 0 -2.852 1.062 -0.796 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.609 1.522 -0.799 0.00 0.00 O+0 HETATM 73 C UNK 0 4.581 2.377 -0.360 0.00 0.00 C+0 HETATM 74 O UNK 0 5.057 3.664 -0.447 0.00 0.00 O+0 HETATM 75 C UNK 0 4.126 1.818 -1.665 0.00 0.00 C+0 HETATM 76 O UNK 0 4.137 2.483 -2.732 0.00 0.00 O+0 HETATM 77 O UNK 0 3.676 0.513 -1.701 0.00 0.00 O+0 HETATM 78 H UNK 0 17.011 -1.261 -3.295 0.00 0.00 H+0 HETATM 79 H UNK 0 15.800 -0.042 -2.896 0.00 0.00 H+0 HETATM 80 H UNK 0 15.539 -1.839 -2.507 0.00 0.00 H+0 HETATM 81 H UNK 0 17.291 0.251 -1.123 0.00 0.00 H+0 HETATM 82 H UNK 0 17.980 -1.342 -1.372 0.00 0.00 H+0 HETATM 83 H UNK 0 17.070 -1.205 0.851 0.00 0.00 H+0 HETATM 84 H UNK 0 16.494 -2.550 -0.129 0.00 0.00 H+0 HETATM 85 H UNK 0 14.204 -1.551 -0.220 0.00 0.00 H+0 HETATM 86 H UNK 0 14.857 -1.738 1.400 0.00 0.00 H+0 HETATM 87 H UNK 0 15.399 0.650 1.581 0.00 0.00 H+0 HETATM 88 H UNK 0 13.648 0.243 1.321 0.00 0.00 H+0 HETATM 89 H UNK 0 14.328 2.275 0.247 0.00 0.00 H+0 HETATM 90 H UNK 0 15.528 1.515 -0.770 0.00 0.00 H+0 HETATM 91 H UNK 0 13.488 1.857 -1.981 0.00 0.00 H+0 HETATM 92 H UNK 0 13.689 0.076 -1.841 0.00 0.00 H+0 HETATM 93 H UNK 0 11.426 0.672 -1.489 0.00 0.00 H+0 HETATM 94 H UNK 0 12.083 0.107 0.080 0.00 0.00 H+0 HETATM 95 H UNK 0 11.660 2.994 -0.920 0.00 0.00 H+0 HETATM 96 H UNK 0 12.510 2.671 0.677 0.00 0.00 H+0 HETATM 97 H UNK 0 10.387 1.515 1.469 0.00 0.00 H+0 HETATM 98 H UNK 0 10.158 3.259 0.967 0.00 0.00 H+0 HETATM 99 H UNK 0 9.427 2.632 -1.212 0.00 0.00 H+0 HETATM 100 H UNK 0 9.532 0.836 -0.851 0.00 0.00 H+0 HETATM 101 H UNK 0 6.898 1.153 -1.376 0.00 0.00 H+0 HETATM 102 H UNK 0 5.777 1.918 1.342 0.00 0.00 H+0 HETATM 103 H UNK 0 3.433 0.797 1.815 0.00 0.00 H+0 HETATM 104 H UNK 0 3.556 -2.037 0.906 0.00 0.00 H+0 HETATM 105 H UNK 0 4.895 -2.011 2.901 0.00 0.00 H+0 HETATM 106 H UNK 0 3.335 -2.855 3.160 0.00 0.00 H+0 HETATM 107 H UNK 0 4.257 -0.265 4.045 0.00 0.00 H+0 HETATM 108 H UNK 0 1.093 -3.151 1.923 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.611 -0.923 2.726 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.337 -3.784 1.789 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.053 -3.388 3.559 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.156 -2.958 3.530 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.059 -0.812 1.365 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.988 -0.791 -1.419 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.823 -0.462 -1.606 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.758 -1.752 -2.119 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.743 -1.695 0.796 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.854 -2.920 -0.124 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.582 -3.392 -1.558 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.402 -1.849 -1.472 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.556 -4.110 0.514 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.082 -1.091 -0.692 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.155 -1.030 -1.700 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.168 -2.391 -2.100 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.534 -2.822 -2.153 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.760 -2.433 -0.483 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.534 -4.617 0.140 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.332 -4.889 -1.613 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.637 -3.583 -0.448 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.819 -0.716 1.774 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.394 2.014 -0.005 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.340 1.195 -1.138 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.401 2.683 1.359 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.828 3.751 -1.611 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.920 3.838 -3.084 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.070 2.097 -2.816 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.224 2.603 -4.947 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.952 3.655 -4.342 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.809 -0.448 -4.851 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.700 0.701 -6.208 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.480 0.903 -1.698 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.258 3.415 -0.369 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.580 3.446 1.149 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.151 3.441 1.904 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.911 1.383 2.189 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.622 2.562 3.263 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.969 0.441 3.963 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.903 -0.171 2.621 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.545 1.609 5.712 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.819 2.629 -1.744 0.00 0.00 H+0 HETATM 151 H UNK 0 3.658 2.410 0.286 0.00 0.00 H+0 HETATM 152 H UNK 0 5.013 3.978 -1.383 0.00 0.00 H+0 HETATM 153 H UNK 0 3.935 -0.068 -2.498 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 81 82 CONECT 3 2 4 83 84 CONECT 4 3 5 85 86 CONECT 5 4 6 87 88 CONECT 6 5 7 89 90 CONECT 7 6 8 91 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 101 CONECT 15 14 16 73 102 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 103 CONECT 19 18 20 22 104 CONECT 20 19 21 105 106 CONECT 21 20 107 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 108 CONECT 25 24 26 28 109 CONECT 26 25 27 110 111 CONECT 27 26 112 CONECT 28 25 29 30 CONECT 29 28 CONECT 30 28 31 113 CONECT 31 30 32 71 114 CONECT 32 31 33 115 116 CONECT 33 32 34 117 118 CONECT 34 33 35 119 120 CONECT 35 34 36 121 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 46 122 CONECT 39 38 40 123 124 CONECT 40 39 41 125 126 CONECT 41 40 42 127 128 CONECT 42 41 43 44 CONECT 43 42 129 CONECT 44 42 45 CONECT 45 44 CONECT 46 38 47 130 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 131 132 CONECT 50 49 51 133 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 134 CONECT 54 53 55 135 136 CONECT 55 54 56 137 138 CONECT 56 55 57 58 CONECT 57 56 139 140 CONECT 58 56 CONECT 59 53 60 141 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 70 142 CONECT 63 62 64 143 144 CONECT 64 63 65 145 146 CONECT 65 64 66 147 148 CONECT 66 65 67 68 CONECT 67 66 149 CONECT 68 66 69 CONECT 69 68 CONECT 70 62 71 150 CONECT 71 70 72 31 CONECT 72 71 CONECT 73 15 74 75 151 CONECT 74 73 152 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 153 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 5 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 14 CONECT 102 15 CONECT 103 18 CONECT 104 19 CONECT 105 20 CONECT 106 20 CONECT 107 21 CONECT 108 24 CONECT 109 25 CONECT 110 26 CONECT 111 26 CONECT 112 27 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 38 CONECT 123 39 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 43 CONECT 130 46 CONECT 131 49 CONECT 132 49 CONECT 133 50 CONECT 134 53 CONECT 135 54 CONECT 136 54 CONECT 137 55 CONECT 138 55 CONECT 139 57 CONECT 140 57 CONECT 141 59 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 64 CONECT 146 64 CONECT 147 65 CONECT 148 65 CONECT 149 67 CONECT 150 70 CONECT 151 73 CONECT 152 74 CONECT 153 77 MASTER 0 0 0 0 0 0 0 0 153 0 306 0 END SMILES for NP0020036 (Plantaribactin)[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([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])(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])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0020036 (Plantaribactin)InChI=1S/C44H76N14O19/c1-2-3-4-5-6-7-8-9-10-17-33(62)54-35(36(64)44(72)73)43(71)53-31(25-60)42(70)52-30(24-59)41(69)50-27-14-11-20-46-37(65)26(15-12-21-57(76)55-74)48-34(63)23-47-38(66)29(18-19-32(45)61)51-40(68)28(49-39(27)67)16-13-22-58(77)56-75/h26-31,35-36,59-60,64,76-77H,2-25H2,1H3,(H2,45,61)(H,46,65)(H,47,66)(H,48,63)(H,49,67)(H,50,69)(H,51,68)(H,52,70)(H,53,71)(H,54,62)(H,72,73)/t26-,27+,28-,29+,30-,31+,35+,36-/m1/s1 3D Structure for NP0020036 (Plantaribactin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C44H76N14O19 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.1710 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.54112 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(2-carbamoylethyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S)-3-{[(1S)-1-{[(1R)-1-{[(3R,9S,12R,15S)-9-(2-carbamoylethyl)-3,12-bis({3-[hydroxy(nitroso)amino]propyl})-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-dodecanamido-2-hydroxypropanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(=O)N[C@@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCN(O)N=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN(O)N=O)NC1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H76N14O19/c1-2-3-4-5-6-7-8-9-10-17-33(62)54-35(36(64)44(72)73)43(71)53-31(25-60)42(70)52-30(24-59)41(69)50-27-14-11-20-46-37(65)26(15-12-21-57(76)55-74)48-34(63)23-47-38(66)29(18-19-32(45)61)51-40(68)28(49-39(27)67)16-13-22-58(77)56-75/h26-31,35-36,59-60,64,76-77H,2-25H2,1H3,(H2,45,61)(H,46,65)(H,47,66)(H,48,63)(H,49,67)(H,50,69)(H,51,68)(H,52,70)(H,53,71)(H,54,62)(H,72,73)/t26-,27+,28-,29+,30-,31+,35+,36-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LZKYOIUQAOXDOE-KXPMJRMKSA-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 | NPA025689 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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