Showing NP-Card for Malleobactin D (NP0011904)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:26:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Malleobactin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-[(hydroxymethylidene)amino]butyl]({[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-[(hydroxymethylidene)amino]butyl]-oxo-λ⁵-azanylidene})amine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Malleobactin D is found in Burkholderia mallei. Based on a literature review very few articles have been published on [(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-[(hydroxymethylidene)amino]butyl]({[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-[(hydroxymethylidene)amino]butyl]-oxo-λ⁵-azanylidene})amine. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011904 (Malleobactin D)
Mrv1652307012121573D
165164 0 0 0 0 999 V2000
17.4764 -3.6560 -1.1520 N 0 0 2 0 0 0 0 0 0 0 0 0
17.2267 -3.4900 0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7785 -2.9869 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8549 -3.9895 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4006 -3.8038 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8689 -2.6206 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0116 -1.2976 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6454 -1.0227 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4058 -0.1844 -0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4129 0.6841 -1.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3868 1.3591 -0.6578 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3678 2.2253 -1.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2421 2.8172 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8789 4.0046 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4016 2.1341 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1462 2.6686 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7638 0.7195 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.1672 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0005 0.8036 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6351 2.0317 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1997 1.0282 1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6404 -0.0425 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 2.3385 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 2.9878 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3977 3.3486 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 3.2691 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9734 2.8342 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 3.3456 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 4.3430 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 2.6935 1.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7689 1.2749 1.4900 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0079 0.2037 2.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5390 0.1823 2.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1671 0.1945 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -0.1110 -0.2586 N 0 3 0 0 0 4 0 0 0 0 0 0
1.1574 -0.6299 -0.6490 O 0 5 0 0 0 1 0 0 0 0 0 0
-1.0508 0.1688 -1.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2858 -0.7535 -2.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5496 -2.1822 -2.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6411 -2.6466 -1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8055 -4.0842 -1.3619 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -4.9813 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -4.6318 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 -1.9102 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -2.0958 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -0.9550 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 -0.1335 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5328 -1.1072 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2215 -2.3246 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -0.7261 -0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9473 -1.6890 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0935 -1.9127 1.4215 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4380 -0.7578 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2238 -1.1432 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2230 -0.5165 -1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3590 -1.3515 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7557 -0.8322 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3470 -1.9633 -0.9357 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6848 -2.2467 -1.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6738 -2.9396 -0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.2354 -2.5325 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.5751 -2.8363 1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4719 -1.8446 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9038 -1.5595 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1869 -0.1981 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2029 -0.9344 1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5337 1.1979 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8513 2.4725 0.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1700 2.9879 1.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3123 2.7097 0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.5217 1.2484 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.6628 1.1234 -0.6185 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.2985 0.9069 0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1542 1.7000 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 1.8646 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 3.0698 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5756 1.5721 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 3.3883 1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 4.6832 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 5.3764 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 2.5427 -1.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8572 2.9943 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.0944 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.4206 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 0.4125 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9836 -4.5043 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5281 -3.8382 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4153 -4.3890 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8614 -2.6742 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5979 -2.7886 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7635 -2.0192 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0664 -4.1743 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 -4.9832 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8723 -4.6913 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0413 -3.8657 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2754 -2.7548 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6829 -0.5059 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 0.0960 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8053 1.4763 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9216 0.5909 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9116 2.0431 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9075 1.5541 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8184 2.9722 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5159 4.5643 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6405 1.1794 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2816 0.9482 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0688 2.8281 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1524 0.7231 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 1.5441 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6978 0.1763 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3747 2.0313 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 4.3298 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 2.0208 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 3.0113 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 0.9959 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 1.2190 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.0336 3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -0.7634 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -0.7987 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 0.9335 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 0.5420 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 1.1885 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 -0.7095 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -0.3012 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -2.6240 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -2.6754 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 -2.5325 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -4.4234 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 -6.0450 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -0.8238 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 0.2992 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 0.2385 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6941 -2.6771 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7130 -2.7876 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 -2.1802 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 -0.0680 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3830 -1.8838 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4989 -0.0673 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6137 -2.1782 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0002 -2.9628 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5903 -2.8378 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1226 -1.2757 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5700 -3.2100 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2554 -4.0302 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0132 -2.3609 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0203 -1.5843 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7587 1.1145 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0780 3.1511 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6878 3.0043 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1053 4.0725 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3998 2.4649 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2605 3.0653 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2411 3.2971 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6705 0.7673 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7638 0.7628 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8753 2.0341 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5328 0.7535 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 0.4101 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1080 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 2.0924 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 2.8666 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 5.0907 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 2.9142 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5528 3.0306 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -0.5189 -0.7173 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 2 0 0 0 0
7 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
13 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 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 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 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 2 0 0 0 0
40 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
54 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
57 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 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
47 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
30 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
26 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
9 97 1 6 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
17106 1 0 0 0 0
20107 1 1 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
26112 1 6 0 0 0
27113 1 0 0 0 0
30114 1 1 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 1 0 0 0
41128 1 0 0 0 0
42129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 6 0 0 0
50132 1 0 0 0 0
51133 1 6 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
53136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 6 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
67147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
72156 1 0 0 0 0
72157 1 0 0 0 0
73158 1 1 0 0 0
74159 1 0 0 0 0
77160 1 0 0 0 0
78161 1 0 0 0 0
79162 1 0 0 0 0
81163 1 6 0 0 0
82164 1 0 0 0 0
85165 1 0 0 0 0
M CHG 2 35 1 36 -1
M END
3D MOL for NP0011904 (Malleobactin D)
RDKit 3D
165164 0 0 0 0 0 0 0 0999 V2000
17.4764 -3.6560 -1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2267 -3.4900 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7785 -2.9869 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8549 -3.9895 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4006 -3.8038 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8689 -2.6206 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0116 -1.2976 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6454 -1.0227 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4058 -0.1844 -0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4129 0.6841 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3868 1.3591 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3678 2.2253 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2421 2.8172 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8789 4.0046 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4016 2.1341 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1462 2.6686 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7638 0.7195 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.1672 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0005 0.8036 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6351 2.0317 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1997 1.0282 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6404 -0.0425 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 2.3385 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 2.9878 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3977 3.3486 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 3.2691 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9734 2.8342 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 3.3456 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 4.3430 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 2.6935 1.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7689 1.2749 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 0.2037 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 0.1823 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 0.1945 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -0.1110 -0.2586 N 0 0 0 0 0 4 0 0 0 0 0 0
1.1574 -0.6299 -0.6490 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.0508 0.1688 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -0.7535 -2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -2.1822 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 -2.6466 -1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8055 -4.0842 -1.3619 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -4.9813 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -4.6318 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 -1.9102 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -2.0958 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -0.9550 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 -0.1335 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5328 -1.1072 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2215 -2.3246 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -0.7261 -0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9473 -1.6890 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0935 -1.9127 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4380 -0.7578 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2238 -1.1432 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2230 -0.5165 -1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3590 -1.3515 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7557 -0.8322 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3470 -1.9633 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6848 -2.2467 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6738 -2.9396 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2354 -2.5325 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.5751 -2.8363 1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4719 -1.8446 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9038 -1.5595 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1869 -0.1981 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2029 -0.9344 1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5337 1.1979 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8513 2.4725 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1700 2.9879 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3123 2.7097 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5217 1.2484 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6628 1.1234 -0.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 0.9069 0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1542 1.7000 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 1.8646 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 3.0698 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5756 1.5721 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 3.3883 1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 4.6832 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 5.3764 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 2.5427 -1.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8572 2.9943 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.0944 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.4206 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 0.4125 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9836 -4.5043 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5281 -3.8382 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4153 -4.3890 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8614 -2.6742 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5979 -2.7886 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7635 -2.0192 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0664 -4.1743 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 -4.9832 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8723 -4.6913 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0413 -3.8657 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2754 -2.7548 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6829 -0.5059 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 0.0960 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8053 1.4763 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9216 0.5909 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9116 2.0431 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9075 1.5541 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8184 2.9722 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5159 4.5643 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6405 1.1794 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2816 0.9482 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0688 2.8281 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1524 0.7231 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 1.5441 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6978 0.1763 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3747 2.0313 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 4.3298 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 2.0208 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 3.0113 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 0.9959 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 1.2190 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.0336 3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -0.7634 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -0.7987 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 0.9335 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 0.5420 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 1.1885 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 -0.7095 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -0.3012 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -2.6240 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -2.6754 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 -2.5325 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -4.4234 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 -6.0450 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -0.8238 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 0.2992 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 0.2385 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6941 -2.6771 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7130 -2.7876 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 -2.1802 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 -0.0680 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3830 -1.8838 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4989 -0.0673 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6137 -2.1782 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0002 -2.9628 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5903 -2.8378 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1226 -1.2757 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5700 -3.2100 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2554 -4.0302 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0132 -2.3609 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0203 -1.5843 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7587 1.1145 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0780 3.1511 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6878 3.0043 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1053 4.0725 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3998 2.4649 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2605 3.0653 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2411 3.2971 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6705 0.7673 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7638 0.7628 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8753 2.0341 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5328 0.7535 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 0.4101 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1080 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 2.0924 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 2.8666 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 5.0907 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 2.9142 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5528 3.0306 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -0.5189 -0.7173 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 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
9 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 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 2 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
40 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
57 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
47 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
30 78 1 0
78 79 1 0
79 80 2 0
26 81 1 0
81 82 1 0
81 83 1 0
83 84 2 0
83 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
9 97 1 6
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 0
12103 1 0
14104 1 0
15105 1 0
17106 1 0
20107 1 1
21108 1 0
21109 1 0
22110 1 0
23111 1 0
26112 1 6
27113 1 0
30114 1 1
31115 1 0
31116 1 0
32117 1 0
32118 1 0
33119 1 0
33120 1 0
37121 1 0
37122 1 0
38123 1 0
38124 1 0
39125 1 0
39126 1 0
40127 1 1
41128 1 0
42129 1 0
46130 1 0
47131 1 6
50132 1 0
51133 1 6
52134 1 0
52135 1 0
53136 1 0
56137 1 0
57138 1 6
58139 1 0
58140 1 0
59141 1 0
59142 1 0
60143 1 0
60144 1 0
62145 1 0
63146 1 0
67147 1 0
68148 1 0
68149 1 0
69150 1 0
69151 1 0
70152 1 0
70153 1 0
71154 1 0
71155 1 0
72156 1 0
72157 1 0
73158 1 1
74159 1 0
77160 1 0
78161 1 0
79162 1 0
81163 1 6
82164 1 0
85165 1 0
M CHG 2 35 1 36 -1
M END
3D SDF for NP0011904 (Malleobactin D)
Mrv1652307012121573D
165164 0 0 0 0 999 V2000
17.4764 -3.6560 -1.1520 N 0 0 2 0 0 0 0 0 0 0 0 0
17.2267 -3.4900 0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7785 -2.9869 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8549 -3.9895 -0.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4006 -3.8038 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8689 -2.6206 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0116 -1.2976 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6454 -1.0227 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4058 -0.1844 -0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4129 0.6841 -1.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3868 1.3591 -0.6578 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3678 2.2253 -1.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2421 2.8172 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8789 4.0046 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4016 2.1341 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1462 2.6686 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7638 0.7195 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.1672 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0005 0.8036 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6351 2.0317 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1997 1.0282 1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6404 -0.0425 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 2.3385 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 2.9878 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3977 3.3486 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 3.2691 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9734 2.8342 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 3.3456 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 4.3430 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 2.6935 1.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7689 1.2749 1.4900 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0079 0.2037 2.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5390 0.1823 2.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1671 0.1945 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -0.1110 -0.2586 N 0 3 0 0 0 4 0 0 0 0 0 0
1.1574 -0.6299 -0.6490 O 0 5 0 0 0 1 0 0 0 0 0 0
-1.0508 0.1688 -1.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2858 -0.7535 -2.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5496 -2.1822 -2.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6411 -2.6466 -1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8055 -4.0842 -1.3619 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -4.9813 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -4.6318 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 -1.9102 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -2.0958 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -0.9550 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 -0.1335 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5328 -1.1072 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2215 -2.3246 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -0.7261 -0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9473 -1.6890 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0935 -1.9127 1.4215 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4380 -0.7578 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2238 -1.1432 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2230 -0.5165 -1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3590 -1.3515 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7557 -0.8322 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3470 -1.9633 -0.9357 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6848 -2.2467 -1.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6738 -2.9396 -0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.2354 -2.5325 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.5751 -2.8363 1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4719 -1.8446 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9038 -1.5595 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1869 -0.1981 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2029 -0.9344 1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5337 1.1979 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8513 2.4725 0.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.1700 2.9879 1.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3123 2.7097 0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.5217 1.2484 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.6628 1.1234 -0.6185 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.2985 0.9069 0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1542 1.7000 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 1.8646 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 3.0698 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5756 1.5721 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 3.3883 1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 4.6832 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 5.3764 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 2.5427 -1.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8572 2.9943 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.0944 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.4206 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 0.4125 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9836 -4.5043 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5281 -3.8382 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4153 -4.3890 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8614 -2.6742 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5979 -2.7886 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7635 -2.0192 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0664 -4.1743 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 -4.9832 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8723 -4.6913 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0413 -3.8657 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2754 -2.7548 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6829 -0.5059 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 0.0960 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8053 1.4763 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9216 0.5909 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9116 2.0431 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9075 1.5541 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8184 2.9722 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5159 4.5643 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6405 1.1794 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2816 0.9482 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0688 2.8281 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1524 0.7231 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 1.5441 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6978 0.1763 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3747 2.0313 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 4.3298 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 2.0208 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 3.0113 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 0.9959 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 1.2190 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.0336 3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -0.7634 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -0.7987 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 0.9335 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 0.5420 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 1.1885 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 -0.7095 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -0.3012 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -2.6240 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -2.6754 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 -2.5325 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -4.4234 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 -6.0450 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -0.8238 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 0.2992 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 0.2385 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6941 -2.6771 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7130 -2.7876 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 -2.1802 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 -0.0680 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3830 -1.8838 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4989 -0.0673 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6137 -2.1782 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0002 -2.9628 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5903 -2.8378 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1226 -1.2757 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5700 -3.2100 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2554 -4.0302 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0132 -2.3609 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0203 -1.5843 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7587 1.1145 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0780 3.1511 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6878 3.0043 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1053 4.0725 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3998 2.4649 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2605 3.0653 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2411 3.2971 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6705 0.7673 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7638 0.7628 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8753 2.0341 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5328 0.7535 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 0.4101 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1080 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 2.0924 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 2.8666 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 5.0907 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 2.9142 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5528 3.0306 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -0.5189 -0.7173 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 2 0 0 0 0
7 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
13 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 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 2 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 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 2 0 0 0 0
40 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
54 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
57 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 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
47 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
30 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
26 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
9 97 1 6 0 0 0
10 98 1 0 0 0 0
10 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
17106 1 0 0 0 0
20107 1 1 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 0 0 0 0
26112 1 6 0 0 0
27113 1 0 0 0 0
30114 1 1 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 0 0 0 0
33120 1 0 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 1 0 0 0
41128 1 0 0 0 0
42129 1 0 0 0 0
46130 1 0 0 0 0
47131 1 6 0 0 0
50132 1 0 0 0 0
51133 1 6 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
53136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 6 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
67147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
72156 1 0 0 0 0
72157 1 0 0 0 0
73158 1 1 0 0 0
74159 1 0 0 0 0
77160 1 0 0 0 0
78161 1 0 0 0 0
79162 1 0 0 0 0
81163 1 6 0 0 0
82164 1 0 0 0 0
85165 1 0 0 0 0
M CHG 2 35 1 36 -1
M END
> <DATABASE_ID>
NP0011904
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])\N=[N+](/[O-])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C([H])=O)C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])O[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H80N16O23/c47-13-1-3-15-49-37(71)29(11-6-18-60(83)25-67)54-41(75)31(21-63)56-43(77)33(35(69)45(79)80)58-39(73)27(51-23-65)9-5-17-53-62(85)20-8-10-28(52-24-66)40(74)59-34(36(70)46(81)82)44(78)57-32(22-64)42(76)55-30(12-7-19-61(84)26-68)38(72)50-16-4-2-14-48/h23-36,63-64,69-70,83-84H,1-22,47-48H2,(H,49,71)(H,50,72)(H,51,65)(H,52,66)(H,54,75)(H,55,76)(H,56,77)(H,57,78)(H,58,73)(H,59,74)(H,79,80)(H,81,82)/b62-53-/t27-,28-,29-,30-,31-,32-,33+,34+,35+,36+/m0/s1
> <INCHI_KEY>
AOKYZSLJEULWJU-KOSIIYQHSA-N
> <FORMULA>
C46H80N16O23
> <MOLECULAR_WEIGHT>
1225.235
> <EXACT_MASS>
1224.5582229
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
121.46538509026269
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(Z)-bis[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]diazen-1-ium-1-olate
> <ALOGPS_LOGP>
-3.50
> <JCHEM_LOGP>
-19.431445741127373
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.378647387793697
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.77600592370872
> <JCHEM_PKA_STRONGEST_BASIC>
10.249302156260882
> <JCHEM_POLAR_SURFACE_AREA>
618.0699999999999
> <JCHEM_REFRACTIVITY>
283.85780000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(Z)-bis[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]diazen-1-ium-1-olate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011904 (Malleobactin D)
RDKit 3D
165164 0 0 0 0 0 0 0 0999 V2000
17.4764 -3.6560 -1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2267 -3.4900 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7785 -2.9869 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8549 -3.9895 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4006 -3.8038 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8689 -2.6206 -0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0116 -1.2976 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6454 -1.0227 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4058 -0.1844 -0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4129 0.6841 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3868 1.3591 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3678 2.2253 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2421 2.8172 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8789 4.0046 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4016 2.1341 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1462 2.6686 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7638 0.7195 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4848 1.1672 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0005 0.8036 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6351 2.0317 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1997 1.0282 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6404 -0.0425 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4009 2.3385 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 2.9878 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3977 3.3486 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 3.2691 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9734 2.8342 0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 3.3456 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 4.3430 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 2.6935 1.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7689 1.2749 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 0.2037 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 0.1823 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 0.1945 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 -0.1110 -0.2586 N 0 0 0 0 0 4 0 0 0 0 0 0
1.1574 -0.6299 -0.6490 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.0508 0.1688 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -0.7535 -2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -2.1822 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 -2.6466 -1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8055 -4.0842 -1.3619 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -4.9813 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -4.6318 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 -1.9102 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -2.0958 -2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -0.9550 -0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 -0.1335 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5328 -1.1072 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2215 -2.3246 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8675 -0.7261 -0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9473 -1.6890 -0.1046 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0935 -1.9127 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4380 -0.7578 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2238 -1.1432 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2230 -0.5165 -1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3590 -1.3515 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.7557 -0.8322 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3470 -1.9633 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6848 -2.2467 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6738 -2.9396 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2354 -2.5325 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.5751 -2.8363 1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4719 -1.8446 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9038 -1.5595 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1869 -0.1981 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2029 -0.9344 1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5337 1.1979 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.8513 2.4725 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1700 2.9879 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3123 2.7097 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5217 1.2484 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6628 1.1234 -0.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 0.9069 0.7376 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1542 1.7000 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 1.8646 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2656 3.0698 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5756 1.5721 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 3.3883 1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 4.6832 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 5.3764 2.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 2.5427 -1.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8572 2.9943 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8858 1.0944 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6200 0.4206 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 0.4125 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9836 -4.5043 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5281 -3.8382 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4153 -4.3890 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8614 -2.6742 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5979 -2.7886 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7635 -2.0192 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0664 -4.1743 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0997 -4.9832 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8723 -4.6913 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0413 -3.8657 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2754 -2.7548 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6829 -0.5059 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9316 0.0960 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8053 1.4763 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9216 0.5909 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9116 2.0431 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9075 1.5541 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8184 2.9722 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5159 4.5643 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6405 1.1794 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2816 0.9482 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0688 2.8281 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1524 0.7231 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 1.5441 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6978 0.1763 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3747 2.0313 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 4.3298 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 2.0208 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 3.0113 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 0.9959 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 1.2190 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.0336 3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 -0.7634 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -0.7987 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 0.9335 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9873 0.5420 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 1.1885 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 -0.7095 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -0.3012 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -2.6240 -3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -2.6754 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 -2.5325 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -4.4234 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 -6.0450 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -0.8238 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 0.2992 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 0.2385 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6941 -2.6771 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7130 -2.7876 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0519 -2.1802 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 -0.0680 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3830 -1.8838 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4989 -0.0673 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6137 -2.1782 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0002 -2.9628 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5903 -2.8378 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1226 -1.2757 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5700 -3.2100 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2554 -4.0302 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0132 -2.3609 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0203 -1.5843 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7587 1.1145 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0780 3.1511 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6878 3.0043 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1053 4.0725 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3998 2.4649 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.2605 3.0653 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2411 3.2971 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6705 0.7673 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7638 0.7628 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8753 2.0341 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5328 0.7535 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 0.4101 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 2.1080 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 2.0924 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 2.8666 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 5.0907 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 2.9142 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5528 3.0306 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -0.5189 -0.7173 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 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
9 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
20 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 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 2 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
40 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
57 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
47 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
75 77 1 0
30 78 1 0
78 79 1 0
79 80 2 0
26 81 1 0
81 82 1 0
81 83 1 0
83 84 2 0
83 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
9 97 1 6
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 0
12103 1 0
14104 1 0
15105 1 0
17106 1 0
20107 1 1
21108 1 0
21109 1 0
22110 1 0
23111 1 0
26112 1 6
27113 1 0
30114 1 1
31115 1 0
31116 1 0
32117 1 0
32118 1 0
33119 1 0
33120 1 0
37121 1 0
37122 1 0
38123 1 0
38124 1 0
39125 1 0
39126 1 0
40127 1 1
41128 1 0
42129 1 0
46130 1 0
47131 1 6
50132 1 0
51133 1 6
52134 1 0
52135 1 0
53136 1 0
56137 1 0
57138 1 6
58139 1 0
58140 1 0
59141 1 0
59142 1 0
60143 1 0
60144 1 0
62145 1 0
63146 1 0
67147 1 0
68148 1 0
68149 1 0
69150 1 0
69151 1 0
70152 1 0
70153 1 0
71154 1 0
71155 1 0
72156 1 0
72157 1 0
73158 1 1
74159 1 0
77160 1 0
78161 1 0
79162 1 0
81163 1 6
82164 1 0
85165 1 0
M CHG 2 35 1 36 -1
M END
PDB for NP0011904 (Malleobactin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 N UNK 0 17.476 -3.656 -1.152 0.00 0.00 N+0 HETATM 2 C UNK 0 17.227 -3.490 0.284 0.00 0.00 C+0 HETATM 3 C UNK 0 15.778 -2.987 0.510 0.00 0.00 C+0 HETATM 4 C UNK 0 14.855 -3.990 -0.053 0.00 0.00 C+0 HETATM 5 C UNK 0 13.401 -3.804 0.053 0.00 0.00 C+0 HETATM 6 N UNK 0 12.869 -2.621 -0.518 0.00 0.00 N+0 HETATM 7 C UNK 0 13.012 -1.298 -0.075 0.00 0.00 C+0 HETATM 8 O UNK 0 13.645 -1.023 0.967 0.00 0.00 O+0 HETATM 9 C UNK 0 12.406 -0.184 -0.832 0.00 0.00 C+0 HETATM 10 C UNK 0 13.413 0.684 -1.552 0.00 0.00 C+0 HETATM 11 C UNK 0 14.387 1.359 -0.658 0.00 0.00 C+0 HETATM 12 C UNK 0 15.368 2.225 -1.452 0.00 0.00 C+0 HETATM 13 N UNK 0 16.242 2.817 -0.441 0.00 0.00 N+0 HETATM 14 O UNK 0 15.879 4.005 0.082 0.00 0.00 O+0 HETATM 15 C UNK 0 17.402 2.134 -0.067 0.00 0.00 C+0 HETATM 16 O UNK 0 18.146 2.669 0.811 0.00 0.00 O+0 HETATM 17 N UNK 0 11.764 0.720 0.161 0.00 0.00 N+0 HETATM 18 C UNK 0 10.485 1.167 -0.207 0.00 0.00 C+0 HETATM 19 O UNK 0 10.001 0.804 -1.341 0.00 0.00 O+0 HETATM 20 C UNK 0 9.635 2.032 0.629 0.00 0.00 C+0 HETATM 21 C UNK 0 9.200 1.028 1.777 0.00 0.00 C+0 HETATM 22 O UNK 0 8.640 -0.043 1.123 0.00 0.00 O+0 HETATM 23 N UNK 0 8.401 2.338 -0.056 0.00 0.00 N+0 HETATM 24 C UNK 0 7.300 2.988 0.494 0.00 0.00 C+0 HETATM 25 O UNK 0 7.398 3.349 1.717 0.00 0.00 O+0 HETATM 26 C UNK 0 6.040 3.269 -0.200 0.00 0.00 C+0 HETATM 27 N UNK 0 4.973 2.834 0.701 0.00 0.00 N+0 HETATM 28 C UNK 0 3.699 3.346 0.843 0.00 0.00 C+0 HETATM 29 O UNK 0 3.298 4.343 0.170 0.00 0.00 O+0 HETATM 30 C UNK 0 2.682 2.693 1.847 0.00 0.00 C+0 HETATM 31 C UNK 0 2.769 1.275 1.490 0.00 0.00 C+0 HETATM 32 C UNK 0 2.008 0.204 2.132 0.00 0.00 C+0 HETATM 33 C UNK 0 0.539 0.182 2.113 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.167 0.195 0.936 0.00 0.00 N+0 HETATM 35 N UNK 0 -0.019 -0.111 -0.259 0.00 0.00 N+1 HETATM 36 O UNK 0 1.157 -0.630 -0.649 0.00 0.00 O-1 HETATM 37 C UNK 0 -1.051 0.169 -1.206 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.286 -0.754 -2.291 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.550 -2.182 -2.140 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.641 -2.647 -1.202 0.00 0.00 C+0 HETATM 41 N UNK 0 -2.805 -4.084 -1.362 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.133 -4.981 -0.533 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.350 -4.632 0.386 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.886 -1.910 -1.321 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.675 -2.096 -2.268 0.00 0.00 O+0 HETATM 46 N UNK 0 -4.209 -0.955 -0.310 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.433 -0.134 -0.310 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.533 -1.107 -0.144 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.221 -2.325 0.110 0.00 0.00 O+0 HETATM 50 N UNK 0 -7.867 -0.726 -0.267 0.00 0.00 N+0 HETATM 51 C UNK 0 -8.947 -1.689 -0.105 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.094 -1.913 1.422 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.438 -0.758 2.068 0.00 0.00 O+0 HETATM 54 C UNK 0 -10.224 -1.143 -0.639 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.223 -0.517 -1.720 0.00 0.00 O+0 HETATM 56 N UNK 0 -11.359 -1.351 0.104 0.00 0.00 N+0 HETATM 57 C UNK 0 -12.756 -0.832 -0.276 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.347 -1.963 -0.936 0.00 0.00 C+0 HETATM 59 C UNK 0 -14.685 -2.247 -1.424 0.00 0.00 C+0 HETATM 60 C UNK 0 -15.674 -2.940 -0.582 0.00 0.00 C+0 HETATM 61 N UNK 0 -16.235 -2.533 0.621 0.00 0.00 N+0 HETATM 62 O UNK 0 -15.575 -2.836 1.795 0.00 0.00 O+0 HETATM 63 C UNK 0 -17.472 -1.845 0.755 0.00 0.00 C+0 HETATM 64 O UNK 0 -17.904 -1.560 1.882 0.00 0.00 O+0 HETATM 65 C UNK 0 -13.187 -0.198 0.943 0.00 0.00 C+0 HETATM 66 O UNK 0 -13.203 -0.934 1.982 0.00 0.00 O+0 HETATM 67 N UNK 0 -13.534 1.198 0.963 0.00 0.00 N+0 HETATM 68 C UNK 0 -13.851 2.473 0.986 0.00 0.00 C+0 HETATM 69 C UNK 0 -15.170 2.988 1.426 0.00 0.00 C+0 HETATM 70 C UNK 0 -16.312 2.710 0.521 0.00 0.00 C+0 HETATM 71 C UNK 0 -16.522 1.248 0.252 0.00 0.00 C+0 HETATM 72 N UNK 0 -17.663 1.123 -0.619 0.00 0.00 N+0 HETATM 73 C UNK 0 -5.298 0.907 0.738 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.154 1.700 0.398 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.376 1.865 0.930 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.266 3.070 0.523 0.00 0.00 O+0 HETATM 77 O UNK 0 -7.576 1.572 1.550 0.00 0.00 O+0 HETATM 78 N UNK 0 1.480 3.388 1.542 0.00 0.00 N+0 HETATM 79 C UNK 0 1.100 4.683 1.968 0.00 0.00 C+0 HETATM 80 O UNK 0 1.813 5.376 2.689 0.00 0.00 O+0 HETATM 81 C UNK 0 5.878 2.543 -1.526 0.00 0.00 C+0 HETATM 82 O UNK 0 6.857 2.994 -2.403 0.00 0.00 O+0 HETATM 83 C UNK 0 5.886 1.094 -1.462 0.00 0.00 C+0 HETATM 84 O UNK 0 6.620 0.421 -2.257 0.00 0.00 O+0 HETATM 85 O UNK 0 5.128 0.413 -0.567 0.00 0.00 O+0 HETATM 86 H UNK 0 16.984 -4.504 -1.550 0.00 0.00 H+0 HETATM 87 H UNK 0 18.528 -3.838 -1.240 0.00 0.00 H+0 HETATM 88 H UNK 0 17.415 -4.389 0.860 0.00 0.00 H+0 HETATM 89 H UNK 0 17.861 -2.674 0.634 0.00 0.00 H+0 HETATM 90 H UNK 0 15.598 -2.789 1.554 0.00 0.00 H+0 HETATM 91 H UNK 0 15.764 -2.019 -0.056 0.00 0.00 H+0 HETATM 92 H UNK 0 15.066 -4.174 -1.161 0.00 0.00 H+0 HETATM 93 H UNK 0 15.100 -4.983 0.414 0.00 0.00 H+0 HETATM 94 H UNK 0 12.872 -4.691 -0.424 0.00 0.00 H+0 HETATM 95 H UNK 0 13.041 -3.866 1.133 0.00 0.00 H+0 HETATM 96 H UNK 0 12.275 -2.755 -1.409 0.00 0.00 H+0 HETATM 97 H UNK 0 11.683 -0.506 -1.615 0.00 0.00 H+0 HETATM 98 H UNK 0 13.932 0.096 -2.346 0.00 0.00 H+0 HETATM 99 H UNK 0 12.805 1.476 -2.068 0.00 0.00 H+0 HETATM 100 H UNK 0 14.922 0.591 -0.071 0.00 0.00 H+0 HETATM 101 H UNK 0 13.912 2.043 0.064 0.00 0.00 H+0 HETATM 102 H UNK 0 15.908 1.554 -2.130 0.00 0.00 H+0 HETATM 103 H UNK 0 14.818 2.972 -2.042 0.00 0.00 H+0 HETATM 104 H UNK 0 15.516 4.564 -0.672 0.00 0.00 H+0 HETATM 105 H UNK 0 17.640 1.179 -0.518 0.00 0.00 H+0 HETATM 106 H UNK 0 12.282 0.948 1.014 0.00 0.00 H+0 HETATM 107 H UNK 0 10.069 2.828 1.204 0.00 0.00 H+0 HETATM 108 H UNK 0 10.152 0.723 2.251 0.00 0.00 H+0 HETATM 109 H UNK 0 8.585 1.544 2.496 0.00 0.00 H+0 HETATM 110 H UNK 0 7.698 0.176 0.861 0.00 0.00 H+0 HETATM 111 H UNK 0 8.375 2.031 -1.071 0.00 0.00 H+0 HETATM 112 H UNK 0 5.925 4.330 -0.418 0.00 0.00 H+0 HETATM 113 H UNK 0 5.276 2.021 1.319 0.00 0.00 H+0 HETATM 114 H UNK 0 3.171 3.011 2.799 0.00 0.00 H+0 HETATM 115 H UNK 0 3.882 0.996 1.689 0.00 0.00 H+0 HETATM 116 H UNK 0 2.763 1.219 0.355 0.00 0.00 H+0 HETATM 117 H UNK 0 2.408 0.034 3.185 0.00 0.00 H+0 HETATM 118 H UNK 0 2.345 -0.763 1.638 0.00 0.00 H+0 HETATM 119 H UNK 0 0.253 -0.799 2.657 0.00 0.00 H+0 HETATM 120 H UNK 0 0.084 0.934 2.820 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.987 0.542 -0.691 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.691 1.188 -1.668 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.315 -0.710 -2.956 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.018 -0.301 -3.068 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.747 -2.624 -3.156 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.562 -2.675 -1.849 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.244 -2.533 -0.134 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.450 -4.423 -2.099 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.273 -6.045 -0.667 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.558 -0.824 0.489 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.511 0.299 -1.329 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.194 0.239 -0.514 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.694 -2.677 -0.479 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.713 -2.788 1.619 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.052 -2.180 1.731 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.782 -0.068 1.457 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.383 -1.884 0.980 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.499 -0.067 -1.095 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.614 -2.178 -1.858 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.000 -2.963 -0.349 0.00 0.00 H+0 HETATM 141 H UNK 0 -14.590 -2.838 -2.404 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.123 -1.276 -1.840 0.00 0.00 H+0 HETATM 143 H UNK 0 -16.570 -3.210 -1.276 0.00 0.00 H+0 HETATM 144 H UNK 0 -15.255 -4.030 -0.467 0.00 0.00 H+0 HETATM 145 H UNK 0 -16.013 -2.361 2.539 0.00 0.00 H+0 HETATM 146 H UNK 0 -18.020 -1.584 -0.118 0.00 0.00 H+0 HETATM 147 H UNK 0 -13.759 1.115 2.311 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.078 3.151 1.559 0.00 0.00 H+0 HETATM 149 H UNK 0 -13.688 3.004 -0.071 0.00 0.00 H+0 HETATM 150 H UNK 0 -15.105 4.072 1.730 0.00 0.00 H+0 HETATM 151 H UNK 0 -15.400 2.465 2.406 0.00 0.00 H+0 HETATM 152 H UNK 0 -17.261 3.065 1.040 0.00 0.00 H+0 HETATM 153 H UNK 0 -16.241 3.297 -0.401 0.00 0.00 H+0 HETATM 154 H UNK 0 -15.671 0.767 -0.270 0.00 0.00 H+0 HETATM 155 H UNK 0 -16.764 0.763 1.226 0.00 0.00 H+0 HETATM 156 H UNK 0 -17.875 2.034 -1.111 0.00 0.00 H+0 HETATM 157 H UNK 0 -18.533 0.754 -0.138 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.053 0.410 1.724 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.776 2.108 1.217 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.411 2.092 1.369 0.00 0.00 H+0 HETATM 161 H UNK 0 0.783 2.867 0.924 0.00 0.00 H+0 HETATM 162 H UNK 0 0.127 5.091 1.648 0.00 0.00 H+0 HETATM 163 H UNK 0 4.899 2.914 -2.002 0.00 0.00 H+0 HETATM 164 H UNK 0 6.553 3.031 -3.343 0.00 0.00 H+0 HETATM 165 H UNK 0 4.818 -0.519 -0.717 0.00 0.00 H+0 CONECT 1 2 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 94 95 CONECT 6 5 7 96 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 97 CONECT 10 9 11 98 99 CONECT 11 10 12 100 101 CONECT 12 11 13 102 103 CONECT 13 12 14 15 CONECT 14 13 104 CONECT 15 13 16 105 CONECT 16 15 CONECT 17 9 18 106 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 23 107 CONECT 21 20 22 108 109 CONECT 22 21 110 CONECT 23 20 24 111 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 81 112 CONECT 27 26 28 113 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 78 114 CONECT 31 30 32 115 116 CONECT 32 31 33 117 118 CONECT 33 32 34 119 120 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 121 122 CONECT 38 37 39 123 124 CONECT 39 38 40 125 126 CONECT 40 39 41 44 127 CONECT 41 40 42 128 CONECT 42 41 43 129 CONECT 43 42 CONECT 44 40 45 46 CONECT 45 44 CONECT 46 44 47 130 CONECT 47 46 48 73 131 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 132 CONECT 51 50 52 54 133 CONECT 52 51 53 134 135 CONECT 53 52 136 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 57 137 CONECT 57 56 58 65 138 CONECT 58 57 59 139 140 CONECT 59 58 60 141 142 CONECT 60 59 61 143 144 CONECT 61 60 62 63 CONECT 62 61 145 CONECT 63 61 64 146 CONECT 64 63 CONECT 65 57 66 67 CONECT 66 65 CONECT 67 65 68 147 CONECT 68 67 69 148 149 CONECT 69 68 70 150 151 CONECT 70 69 71 152 153 CONECT 71 70 72 154 155 CONECT 72 71 156 157 CONECT 73 47 74 75 158 CONECT 74 73 159 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 160 CONECT 78 30 79 161 CONECT 79 78 80 162 CONECT 80 79 CONECT 81 26 82 83 163 CONECT 82 81 164 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 165 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 9 CONECT 98 10 CONECT 99 10 CONECT 100 11 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 14 CONECT 105 15 CONECT 106 17 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 22 CONECT 111 23 CONECT 112 26 CONECT 113 27 CONECT 114 30 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 33 CONECT 121 37 CONECT 122 37 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 46 CONECT 131 47 CONECT 132 50 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 53 CONECT 137 56 CONECT 138 57 CONECT 139 58 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 60 CONECT 144 60 CONECT 145 62 CONECT 146 63 CONECT 147 67 CONECT 148 68 CONECT 149 68 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 70 CONECT 154 71 CONECT 155 71 CONECT 156 72 CONECT 157 72 CONECT 158 73 CONECT 159 74 CONECT 160 77 CONECT 161 78 CONECT 162 79 CONECT 163 81 CONECT 164 82 CONECT 165 85 MASTER 0 0 0 0 0 0 0 0 165 0 328 0 END SMILES for NP0011904 (Malleobactin D)[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])\N=[N+](/[O-])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C([H])=O)C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])O[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0011904 (Malleobactin D)InChI=1S/C46H80N16O23/c47-13-1-3-15-49-37(71)29(11-6-18-60(83)25-67)54-41(75)31(21-63)56-43(77)33(35(69)45(79)80)58-39(73)27(51-23-65)9-5-17-53-62(85)20-8-10-28(52-24-66)40(74)59-34(36(70)46(81)82)44(78)57-32(22-64)42(76)55-30(12-7-19-61(84)26-68)38(72)50-16-4-2-14-48/h23-36,63-64,69-70,83-84H,1-22,47-48H2,(H,49,71)(H,50,72)(H,51,65)(H,52,66)(H,54,75)(H,55,76)(H,56,77)(H,57,78)(H,58,73)(H,59,74)(H,79,80)(H,81,82)/b62-53-/t27-,28-,29-,30-,31-,32-,33+,34+,35+,36+/m0/s1 3D Structure for NP0011904 (Malleobactin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H80N16O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1225.2350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1224.55822 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (Z)-bis[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]diazen-1-ium-1-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (Z)-bis[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]diazen-1-ium-1-olate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC\N=[N+](/[O-])CCC[C@H](NC=O)C(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(O)C=O)C(=O)NCCCCN)NC=O)[C@@H](O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H80N16O23/c47-13-1-3-15-49-37(71)29(11-6-18-60(83)25-67)54-41(75)31(21-63)56-43(77)33(35(69)45(79)80)58-39(73)27(51-23-65)9-5-17-53-62(85)20-8-10-28(52-24-66)40(74)59-34(36(70)46(81)82)44(78)57-32(22-64)42(76)55-30(12-7-19-61(84)26-68)38(72)50-16-4-2-14-48/h23-36,63-64,69-70,83-84H,1-22,47-48H2,(H,49,71)(H,50,72)(H,51,65)(H,52,66)(H,54,75)(H,55,76)(H,56,77)(H,57,78)(H,58,73)(H,59,74)(H,79,80)(H,81,82)/b62-53-/t27-,28-,29-,30-,31-,32-,33+,34+,35+,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AOKYZSLJEULWJU-KOSIIYQHSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic acyclic 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 | NPA006044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
