Showing NP-Card for Stalobacin I (NP0021077)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:22:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Stalobacin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Stalobacin I is found in Unknown sp. Stalobacin I was first documented in 2020 (PMID: 32378891). Based on a literature review very few articles have been published on (2S,3S)-3-{[(1S)-1-{[({1-[(2-{[(2S)-2-amino-3-carboxy-1-hydroxypropylidene]amino}-5-carbamimidamido-1,3,4-trihydroxypentylidene)amino]-1-[({[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylbutan-2-yl}oxy)methyl][(1S,5R)-3-carbamimidoyl-2-oxo-3-azabicyclo[3.1.0]Hexan-1-yl]carbamoyl}-2-carboxyethyl](methyl)carbamoyl}-3-{[(3E)-1,2-dihydroxy-4-[(1R,2R)-2-[(6Z)-tridec-6-en-1-yl]cyclopropyl]but-3-en-1-ylidene]amino}-2-hydroxypropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021077 (Stalobacin I)
Mrv1652307042107573D
185187 0 0 0 0 999 V2000
19.3314 0.9160 -3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4856 0.1222 -2.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3715 -0.5704 -1.6672 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8247 -1.4691 -0.6662 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8841 -1.1625 0.3885 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4678 -0.8583 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9106 0.2431 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3114 1.2813 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 1.3472 1.6159 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8439 1.4519 2.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0448 2.6661 1.9706 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5192 3.0628 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4671 2.1844 0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2179 2.1489 0.8419 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1233 1.6373 2.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3263 0.9882 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8421 1.2827 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 0.8139 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 1.0887 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2880 2.2383 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 0.0238 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -1.1383 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 0.3047 1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 -0.7238 1.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2295 -0.4781 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -0.1553 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -0.5026 1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -0.8575 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 -0.1062 0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0868 1.3610 0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1047 2.0863 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 2.2636 -1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 2.6250 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 -0.9972 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 -1.9136 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.1237 -1.8364 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -0.1961 -2.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0999 -0.7051 -1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 0.0841 -1.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0318 1.3090 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 0.5168 -3.1938 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5573 1.4080 -3.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4147 -0.7016 -1.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6906 -0.0135 -1.3321 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8790 -0.7312 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8472 -1.9671 -1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1952 -0.0502 -1.6709 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2363 -1.0200 -1.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0242 -1.5311 -2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8261 -1.1270 -3.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0695 -2.5363 -2.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4030 -3.7565 -1.7426 N 0 0 1 0 0 0 0 0 0 0 0 0
-13.9544 -2.0924 -1.0469 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.6222 -0.8248 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3548 -0.1802 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4212 -0.2879 -2.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3229 1.0582 -0.6971 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2133 0.5364 0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6726 1.7412 -0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8080 2.2062 -2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5934 3.0096 0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4516 3.7829 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8609 4.6557 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7389 5.4161 -0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3043 4.9012 1.6222 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2468 -1.5184 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3530 -2.1429 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 -1.7521 0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 -2.6477 1.8549 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3122 -2.1505 2.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 -3.0254 3.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9147 -0.9131 2.7884 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9251 -0.3949 3.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2895 -0.1913 5.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8597 -1.3811 5.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4309 0.8989 3.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9585 1.5115 2.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4571 1.5180 3.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 -2.2503 -2.7447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 -2.7595 -3.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2751 -3.5403 -2.2672 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2346 -4.6177 -2.7607 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3653 -3.8421 -3.2876 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 -4.3493 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 -4.4822 -4.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -4.7137 -2.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -2.5602 -3.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.8732 -4.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 -0.9283 3.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6838 -1.9268 3.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 0.2389 4.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 0.1551 5.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.4090 4.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8785 0.1927 -4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9917 1.6378 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6227 1.4622 -4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9778 1.0057 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7759 -0.4788 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1309 -1.1849 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0067 0.2570 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7292 -1.9999 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3628 -2.3736 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3991 -0.2886 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9652 -1.9566 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9806 -1.8238 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9285 -0.9852 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9094 0.2698 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9406 2.0533 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7127 2.3561 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8475 0.6180 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9999 1.3132 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2679 0.5120 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2845 2.7487 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7453 3.5463 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2991 3.3517 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0130 4.0863 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8023 1.1772 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2657 2.6809 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6093 3.1267 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5090 2.1742 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8397 0.9381 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6813 0.0208 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4893 1.9398 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2884 0.1618 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 1.4384 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1869 2.0289 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 1.2731 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 -1.6595 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -1.9474 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 -0.2416 3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 -0.5977 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 -0.3029 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 1.8468 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 1.7746 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 3.5830 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 0.7854 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -0.0659 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 1.5937 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 2.1616 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 1.0940 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 -0.3437 -3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 1.1627 -3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 1.8776 -4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4517 0.8001 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 2.2605 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 -1.5370 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7789 0.9948 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.6827 -2.7764 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0651 -3.6691 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3658 -2.0279 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7204 -2.9115 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0837 0.2661 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5758 1.8679 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4085 -0.0577 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4932 1.0942 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5765 1.8028 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5113 3.5648 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4257 2.7134 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8290 6.4296 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7815 4.9995 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2810 4.9857 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5727 5.0012 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -1.2975 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2907 -2.6736 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5450 -3.6872 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6107 -0.2288 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7114 -1.1781 3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0673 0.2747 5.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4293 0.5022 4.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6631 -1.8053 6.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3754 1.0723 3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -2.3359 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 -3.1862 -4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 -3.7562 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -5.2882 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -5.1509 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 -4.8554 -4.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 -4.4749 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2590 -5.2207 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -1.3895 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 -2.0704 4.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 1.8013 4.8232 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
8 9 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
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17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
39 43 1 0 0 0 0
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44 45 1 0 0 0 0
45 46 2 0 0 0 0
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49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
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43 66 1 0 0 0 0
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72 73 1 0 0 0 0
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79 36 1 1 0 0 0
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80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
83 87 1 0 0 0 0
87 88 2 0 0 0 0
24 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
16 14 1 0 0 0 0
81 79 1 0 0 0 0
87 79 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
2 97 1 0 0 0 0
2 98 1 0 0 0 0
3 99 1 0 0 0 0
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4101 1 0 0 0 0
4102 1 0 0 0 0
5103 1 0 0 0 0
5104 1 0 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 0 0 0 0
8108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 0 0 0 0
11114 1 0 0 0 0
12115 1 0 0 0 0
12116 1 0 0 0 0
13117 1 0 0 0 0
13118 1 0 0 0 0
14119 1 1 0 0 0
15120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 6 0 0 0
17123 1 0 0 0 0
18124 1 0 0 0 0
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86181 1 0 0 0 0
86182 1 0 0 0 0
89183 1 6 0 0 0
90184 1 0 0 0 0
93185 1 0 0 0 0
M END
3D MOL for NP0021077 (Stalobacin I)
RDKit 3D
185187 0 0 0 0 0 0 0 0999 V2000
19.3314 0.9160 -3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4856 0.1222 -2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3715 -0.5704 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8247 -1.4691 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8841 -1.1625 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4678 -0.8583 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9106 0.2431 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3114 1.2813 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 1.3472 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8439 1.4519 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0448 2.6661 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5192 3.0628 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4671 2.1844 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
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90184 1 0
93185 1 0
M END
3D SDF for NP0021077 (Stalobacin I)
Mrv1652307042107573D
185187 0 0 0 0 999 V2000
19.3314 0.9160 -3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4856 0.1222 -2.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3715 -0.5704 -1.6672 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8247 -1.4691 -0.6662 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8841 -1.1625 0.3885 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4678 -0.8583 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9106 0.2431 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3114 1.2813 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 1.3472 1.6159 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8439 1.4519 2.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0448 2.6661 1.9706 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5192 3.0628 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4671 2.1844 0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2179 2.1489 0.8419 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1233 1.6373 2.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3263 0.9882 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8421 1.2827 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 0.8139 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 1.0887 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2880 2.2383 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 0.0238 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -1.1383 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 0.3047 1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 -0.7238 1.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2295 -0.4781 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1047 2.0863 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 2.2636 -1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 2.6250 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1952 -0.0502 -1.6709 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.0695 -2.5363 -2.1970 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.3043 4.9012 1.6222 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3122 -2.1505 2.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 -3.0254 3.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9147 -0.9131 2.7884 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9251 -0.3949 3.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2895 -0.1913 5.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8597 -1.3811 5.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4309 0.8989 3.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9585 1.5115 2.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4571 1.5180 3.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 -2.2503 -2.7447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4441 -2.7595 -3.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2751 -3.5403 -2.2672 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2346 -4.6177 -2.7607 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3653 -3.8421 -3.2876 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 -4.3493 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 -4.4822 -4.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -4.7137 -2.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -2.5602 -3.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.8732 -4.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 -0.9283 3.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6838 -1.9268 3.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 0.2389 4.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 0.1551 5.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 1.4090 4.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8785 0.1927 -4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9917 1.6378 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6227 1.4622 -4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9778 1.0057 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7759 -0.4788 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1309 -1.1849 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0067 0.2570 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7292 -1.9999 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3628 -2.3736 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3991 -0.2886 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9652 -1.9566 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9806 -1.8238 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9285 -0.9852 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9094 0.2698 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9406 2.0533 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7127 2.3561 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8475 0.6180 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9999 1.3132 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2679 0.5120 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2845 2.7487 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7453 3.5463 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2991 3.3517 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0130 4.0863 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8023 1.1772 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2657 2.6809 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6093 3.1267 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5090 2.1742 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8397 0.9381 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6813 0.0208 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4893 1.9398 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2884 0.1618 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 1.4384 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1869 2.0289 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 1.2731 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 -1.6595 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -1.9474 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 -0.2416 3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 -0.5977 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 -0.3029 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 1.8468 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 1.7746 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 3.5830 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 0.7854 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -0.0659 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 1.5937 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 2.1616 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 1.0940 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 -0.3437 -3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 1.1627 -3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 1.8776 -4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4517 0.8001 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6169 2.2605 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 -1.5370 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7789 0.9948 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2979 0.2907 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4110 -1.3397 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6827 -2.7764 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0651 -3.6691 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0795 -4.5593 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3658 -2.0279 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7204 -2.9115 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0837 0.2661 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5758 1.8679 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4085 -0.0577 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4932 1.0942 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5765 1.8028 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5113 3.5648 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4257 2.7134 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8290 6.4296 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7815 4.9995 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2810 4.9857 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5727 5.0012 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -1.2975 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2907 -2.6736 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5450 -3.6872 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6107 -0.2288 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7114 -1.1781 3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0673 0.2747 5.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4293 0.5022 4.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6631 -1.8053 6.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3754 1.0723 3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -2.3359 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 -3.1862 -4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 -3.7562 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -5.2882 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -5.1509 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 -4.8554 -4.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 -4.4749 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2590 -5.2207 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -1.3895 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 -2.0704 4.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 1.8013 4.8232 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
47 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 3 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
43 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
73 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
79 36 1 1 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
83 87 1 0 0 0 0
87 88 2 0 0 0 0
24 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
16 14 1 0 0 0 0
81 79 1 0 0 0 0
87 79 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
2 97 1 0 0 0 0
2 98 1 0 0 0 0
3 99 1 0 0 0 0
3100 1 0 0 0 0
4101 1 0 0 0 0
4102 1 0 0 0 0
5103 1 0 0 0 0
5104 1 0 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 0 0 0 0
8108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 0 0 0 0
11114 1 0 0 0 0
12115 1 0 0 0 0
12116 1 0 0 0 0
13117 1 0 0 0 0
13118 1 0 0 0 0
14119 1 1 0 0 0
15120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 6 0 0 0
17123 1 0 0 0 0
18124 1 0 0 0 0
19125 1 6 0 0 0
20126 1 0 0 0 0
23127 1 0 0 0 0
24128 1 6 0 0 0
28129 1 0 0 0 0
28130 1 0 0 0 0
28131 1 0 0 0 0
29132 1 1 0 0 0
30133 1 0 0 0 0
30134 1 0 0 0 0
33135 1 0 0 0 0
37136 1 0 0 0 0
37137 1 0 0 0 0
40138 1 0 0 0 0
40139 1 0 0 0 0
40140 1 0 0 0 0
41141 1 0 0 0 0
41142 1 0 0 0 0
42143 1 0 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
43146 1 6 0 0 0
44147 1 0 0 0 0
47148 1 6 0 0 0
48149 1 0 0 0 0
51150 1 6 0 0 0
52151 1 0 0 0 0
52152 1 0 0 0 0
53153 1 0 0 0 0
53154 1 0 0 0 0
56155 1 0 0 0 0
57156 1 6 0 0 0
58157 1 0 0 0 0
59158 1 1 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
61161 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
65164 1 0 0 0 0
65165 1 0 0 0 0
68166 1 0 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 1 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
75173 1 0 0 0 0
78174 1 0 0 0 0
80175 1 0 0 0 0
80176 1 0 0 0 0
81177 1 1 0 0 0
82178 1 0 0 0 0
82179 1 0 0 0 0
85180 1 0 0 0 0
86181 1 0 0 0 0
86182 1 0 0 0 0
89183 1 6 0 0 0
90184 1 0 0 0 0
93185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021077
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])O[H])[C@](OC([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C(\[H])=C(/[H])[C@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[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])[H])C([H])([H])C(=O)O[H])[C@]12C(=O)N(C(=N[H])N([H])[H])C([H])([H])[C@@]1([H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H92N14O22/c1-5-7-8-9-10-11-12-13-14-15-16-17-29-20-30(29)18-19-35(73)46(83)67-41(43(81)52(90)91)50(87)69(4)34(22-39(78)79)49(86)71(57-23-31(57)26-70(53(57)92)55(61)62)28-93-56(3,6-2)44(48(85)63-25-37(75)65-33(27-72)51(88)89)68-47(84)40(42(80)36(74)24-64-54(59)60)66-45(82)32(58)21-38(76)77/h11-12,18-19,29-36,40-44,72-74,80-81H,5-10,13-17,20-28,58H2,1-4H3,(H3,61,62)(H,63,85)(H,65,75)(H,66,82)(H,67,83)(H,68,84)(H,76,77)(H,78,79)(H,88,89)(H,90,91)(H4,59,60,64)/b12-11-,19-18+/t29-,30-,31-,32+,33+,34+,35+,36-,40+,41+,42-,43+,44-,56+,57+/m1/s1
> <INCHI_KEY>
SCMCYOOSRHMIRF-HNYUTTIDSA-N
> <FORMULA>
C57H92N14O22
> <MOLECULAR_WEIGHT>
1325.439
> <EXACT_MASS>
1324.651060658
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
135.58106186336772
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-3-{[(1S)-1-[({[(1S,2S)-1-[(2S,3S,4R)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]-3,4-dihydroxypentanamido]-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutan-2-yl]oxy}methyl)[(1S,5R)-3-carbamimidoyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]carbamoyl]-2-carboxyethyl](methyl)carbamoyl}-2-hydroxy-3-[(2S,3E)-2-hydroxy-4-[(1R,2R)-2-[(6Z)-tridec-6-en-1-yl]cyclopropyl]but-3-enamido]propanoic acid
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-11.621183505481698
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.8911536098908988
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4304553551439394
> <JCHEM_PKA_STRONGEST_BASIC>
10.214620731652396
> <JCHEM_POLAR_SURFACE_AREA>
606.3000000000002
> <JCHEM_REFRACTIVITY>
331.6360000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-{[(1S)-1-[({[(1S,2S)-1-[(2S,3S,4R)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]-3,4-dihydroxypentanamido]-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutan-2-yl]oxy}methyl)[(1S,5R)-3-carbamimidoyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]carbamoyl]-2-carboxyethyl](methyl)carbamoyl}-2-hydroxy-3-[(2S,3E)-2-hydroxy-4-[(1R,2R)-2-[(6Z)-tridec-6-en-1-yl]cyclopropyl]but-3-enamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021077 (Stalobacin I)
RDKit 3D
185187 0 0 0 0 0 0 0 0999 V2000
19.3314 0.9160 -3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4856 0.1222 -2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3715 -0.5704 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8247 -1.4691 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8841 -1.1625 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4678 -0.8583 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9106 0.2431 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3114 1.2813 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 1.3472 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8439 1.4519 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0448 2.6661 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5192 3.0628 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4671 2.1844 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2179 2.1489 0.8419 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1233 1.6373 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3263 0.9882 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8421 1.2827 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 0.8139 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 1.0887 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2880 2.2383 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 0.0238 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -1.1383 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 0.3047 1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 -0.7238 1.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2295 -0.4781 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -0.1553 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1116 -0.5026 1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -0.8575 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 -0.1062 0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0868 1.3610 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 2.0863 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 2.2636 -1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 2.6250 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 -0.9972 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 -1.9136 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.1237 -1.8364 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -0.1961 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -0.7051 -1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 0.0841 -1.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0318 1.3090 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 0.5168 -3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5573 1.4080 -3.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021077 (Stalobacin I)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 19.331 0.916 -3.655 0.00 0.00 C+0 HETATM 2 C UNK 0 18.486 0.122 -2.619 0.00 0.00 C+0 HETATM 3 C UNK 0 19.372 -0.570 -1.667 0.00 0.00 C+0 HETATM 4 C UNK 0 18.825 -1.469 -0.666 0.00 0.00 C+0 HETATM 5 C UNK 0 17.884 -1.163 0.389 0.00 0.00 C+0 HETATM 6 C UNK 0 16.468 -0.858 0.301 0.00 0.00 C+0 HETATM 7 C UNK 0 15.911 0.243 -0.457 0.00 0.00 C+0 HETATM 8 C UNK 0 15.311 1.281 0.186 0.00 0.00 C+0 HETATM 9 C UNK 0 15.200 1.347 1.616 0.00 0.00 C+0 HETATM 10 C UNK 0 13.844 1.452 2.205 0.00 0.00 C+0 HETATM 11 C UNK 0 13.045 2.666 1.971 0.00 0.00 C+0 HETATM 12 C UNK 0 12.519 3.063 0.676 0.00 0.00 C+0 HETATM 13 C UNK 0 11.467 2.184 0.025 0.00 0.00 C+0 HETATM 14 C UNK 0 10.218 2.149 0.842 0.00 0.00 C+0 HETATM 15 C UNK 0 10.123 1.637 2.204 0.00 0.00 C+0 HETATM 16 C UNK 0 9.326 0.988 1.008 0.00 0.00 C+0 HETATM 17 C UNK 0 7.842 1.283 1.097 0.00 0.00 C+0 HETATM 18 C UNK 0 6.937 0.814 0.275 0.00 0.00 C+0 HETATM 19 C UNK 0 5.511 1.089 0.337 0.00 0.00 C+0 HETATM 20 O UNK 0 5.288 2.238 1.103 0.00 0.00 O+0 HETATM 21 C UNK 0 4.585 0.024 0.669 0.00 0.00 C+0 HETATM 22 O UNK 0 4.791 -1.138 0.205 0.00 0.00 O+0 HETATM 23 N UNK 0 3.467 0.305 1.498 0.00 0.00 N+0 HETATM 24 C UNK 0 2.463 -0.724 1.888 0.00 0.00 C+0 HETATM 25 C UNK 0 1.230 -0.478 1.161 0.00 0.00 C+0 HETATM 26 O UNK 0 1.517 -0.155 -0.084 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.112 -0.503 1.471 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.728 -0.858 2.748 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.127 -0.106 0.437 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.087 1.361 0.345 0.00 0.00 C+0 HETATM 31 C UNK 0 0.105 2.086 -0.059 0.00 0.00 C+0 HETATM 32 O UNK 0 0.302 2.264 -1.313 0.00 0.00 O+0 HETATM 33 O UNK 0 1.074 2.625 0.788 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.069 -0.997 -0.682 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.101 -1.914 -0.664 0.00 0.00 O+0 HETATM 36 N UNK 0 -1.851 -1.124 -1.836 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.938 -0.196 -2.142 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.100 -0.705 -1.643 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.240 0.084 -1.725 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.032 1.309 -0.863 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.346 0.517 -3.194 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.557 1.408 -3.440 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.415 -0.702 -1.309 0.00 0.00 C+0 HETATM 44 N UNK 0 -7.691 -0.014 -1.332 0.00 0.00 N+0 HETATM 45 C UNK 0 -8.879 -0.731 -1.611 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.847 -1.967 -1.817 0.00 0.00 O+0 HETATM 47 C UNK 0 -10.195 -0.050 -1.671 0.00 0.00 C+0 HETATM 48 N UNK 0 -11.236 -1.020 -1.406 0.00 0.00 N+0 HETATM 49 C UNK 0 -12.024 -1.531 -2.472 0.00 0.00 C+0 HETATM 50 O UNK 0 -11.826 -1.127 -3.621 0.00 0.00 O+0 HETATM 51 C UNK 0 -13.069 -2.536 -2.197 0.00 0.00 C+0 HETATM 52 N UNK 0 -12.403 -3.757 -1.743 0.00 0.00 N+0 HETATM 53 C UNK 0 -13.954 -2.092 -1.047 0.00 0.00 C+0 HETATM 54 C UNK 0 -14.622 -0.825 -1.368 0.00 0.00 C+0 HETATM 55 O UNK 0 -15.355 -0.180 -0.599 0.00 0.00 O+0 HETATM 56 O UNK 0 -14.421 -0.288 -2.652 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.323 1.058 -0.697 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.213 0.536 0.612 0.00 0.00 O+0 HETATM 59 C UNK 0 -11.673 1.741 -0.843 0.00 0.00 C+0 HETATM 60 O UNK 0 -11.808 2.206 -2.150 0.00 0.00 O+0 HETATM 61 C UNK 0 -11.593 3.010 0.027 0.00 0.00 C+0 HETATM 62 N UNK 0 -10.452 3.783 -0.460 0.00 0.00 N+0 HETATM 63 C UNK 0 -9.861 4.656 0.290 0.00 0.00 C+0 HETATM 64 N UNK 0 -8.739 5.416 -0.174 0.00 0.00 N+0 HETATM 65 N UNK 0 -10.304 4.901 1.622 0.00 0.00 N+0 HETATM 66 C UNK 0 -6.247 -1.518 -0.085 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.353 -2.143 0.293 0.00 0.00 O+0 HETATM 68 N UNK 0 -5.157 -1.752 0.727 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.292 -2.648 1.855 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.312 -2.151 2.837 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.557 -3.025 3.743 0.00 0.00 O+0 HETATM 72 N UNK 0 -6.915 -0.913 2.788 0.00 0.00 N+0 HETATM 73 C UNK 0 -7.925 -0.395 3.691 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.290 -0.191 5.066 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.860 -1.381 5.580 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.431 0.899 3.271 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.958 1.512 2.256 0.00 0.00 O+0 HETATM 78 O UNK 0 -9.457 1.518 3.969 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.732 -2.250 -2.745 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.444 -2.760 -3.242 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.275 -3.540 -2.267 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.235 -4.618 -2.761 0.00 0.00 C+0 HETATM 83 N UNK 0 -3.365 -3.842 -3.288 0.00 0.00 N+0 HETATM 84 C UNK 0 -4.678 -4.349 -3.378 0.00 0.00 C+0 HETATM 85 N UNK 0 -5.226 -4.482 -4.531 0.00 0.00 N+0 HETATM 86 N UNK 0 -5.369 -4.714 -2.211 0.00 0.00 N+0 HETATM 87 C UNK 0 -2.865 -2.560 -3.673 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.294 -1.873 -4.591 0.00 0.00 O+0 HETATM 89 C UNK 0 2.530 -0.928 3.321 0.00 0.00 C+0 HETATM 90 O UNK 0 1.684 -1.927 3.831 0.00 0.00 O+0 HETATM 91 C UNK 0 2.503 0.239 4.214 0.00 0.00 C+0 HETATM 92 O UNK 0 1.741 0.155 5.238 0.00 0.00 O+0 HETATM 93 O UNK 0 3.189 1.409 4.100 0.00 0.00 O+0 HETATM 94 H UNK 0 19.878 0.193 -4.280 0.00 0.00 H+0 HETATM 95 H UNK 0 19.992 1.638 -3.166 0.00 0.00 H+0 HETATM 96 H UNK 0 18.623 1.462 -4.307 0.00 0.00 H+0 HETATM 97 H UNK 0 17.978 1.006 -2.097 0.00 0.00 H+0 HETATM 98 H UNK 0 17.776 -0.479 -3.143 0.00 0.00 H+0 HETATM 99 H UNK 0 20.131 -1.185 -2.279 0.00 0.00 H+0 HETATM 100 H UNK 0 20.007 0.257 -1.162 0.00 0.00 H+0 HETATM 101 H UNK 0 19.729 -2.000 -0.129 0.00 0.00 H+0 HETATM 102 H UNK 0 18.363 -2.374 -1.258 0.00 0.00 H+0 HETATM 103 H UNK 0 18.399 -0.289 0.990 0.00 0.00 H+0 HETATM 104 H UNK 0 17.965 -1.957 1.244 0.00 0.00 H+0 HETATM 105 H UNK 0 15.981 -1.824 -0.218 0.00 0.00 H+0 HETATM 106 H UNK 0 15.928 -0.985 1.292 0.00 0.00 H+0 HETATM 107 H UNK 0 15.909 0.270 -1.568 0.00 0.00 H+0 HETATM 108 H UNK 0 14.941 2.053 -0.486 0.00 0.00 H+0 HETATM 109 H UNK 0 15.713 2.356 1.978 0.00 0.00 H+0 HETATM 110 H UNK 0 15.848 0.618 2.181 0.00 0.00 H+0 HETATM 111 H UNK 0 14.000 1.313 3.330 0.00 0.00 H+0 HETATM 112 H UNK 0 13.268 0.512 1.939 0.00 0.00 H+0 HETATM 113 H UNK 0 12.284 2.749 2.813 0.00 0.00 H+0 HETATM 114 H UNK 0 13.745 3.546 2.286 0.00 0.00 H+0 HETATM 115 H UNK 0 13.299 3.352 -0.039 0.00 0.00 H+0 HETATM 116 H UNK 0 12.013 4.086 0.857 0.00 0.00 H+0 HETATM 117 H UNK 0 11.802 1.177 -0.166 0.00 0.00 H+0 HETATM 118 H UNK 0 11.266 2.681 -0.963 0.00 0.00 H+0 HETATM 119 H UNK 0 9.609 3.127 0.683 0.00 0.00 H+0 HETATM 120 H UNK 0 9.509 2.174 2.954 0.00 0.00 H+0 HETATM 121 H UNK 0 10.840 0.938 2.688 0.00 0.00 H+0 HETATM 122 H UNK 0 9.681 0.021 0.680 0.00 0.00 H+0 HETATM 123 H UNK 0 7.489 1.940 1.881 0.00 0.00 H+0 HETATM 124 H UNK 0 7.288 0.162 -0.529 0.00 0.00 H+0 HETATM 125 H UNK 0 5.248 1.438 -0.731 0.00 0.00 H+0 HETATM 126 H UNK 0 5.187 2.029 2.059 0.00 0.00 H+0 HETATM 127 H UNK 0 3.340 1.273 1.836 0.00 0.00 H+0 HETATM 128 H UNK 0 2.903 -1.660 1.394 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.778 -1.947 2.918 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.368 -0.242 3.581 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.853 -0.598 2.721 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.158 -0.303 0.945 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.021 1.847 -0.073 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.225 1.775 1.468 0.00 0.00 H+0 HETATM 135 H UNK 0 1.384 3.583 0.774 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.732 0.785 -1.749 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.980 -0.066 -3.267 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.936 1.594 -0.285 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.737 2.162 -1.518 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.223 1.094 -0.153 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.349 -0.344 -3.871 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.473 1.163 -3.471 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.369 1.878 -4.455 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.452 0.800 -3.563 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.617 2.260 -2.756 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.578 -1.537 -2.104 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.779 0.995 -1.143 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.298 0.291 -2.737 0.00 0.00 H+0 HETATM 149 H UNK 0 -11.411 -1.340 -0.446 0.00 0.00 H+0 HETATM 150 H UNK 0 -13.683 -2.776 -3.056 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.065 -3.669 -0.769 0.00 0.00 H+0 HETATM 152 H UNK 0 -13.079 -4.559 -1.777 0.00 0.00 H+0 HETATM 153 H UNK 0 -13.366 -2.028 -0.102 0.00 0.00 H+0 HETATM 154 H UNK 0 -14.720 -2.912 -0.916 0.00 0.00 H+0 HETATM 155 H UNK 0 -15.084 0.266 -3.137 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.576 1.868 -0.828 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.409 -0.058 0.560 0.00 0.00 H+0 HETATM 158 H UNK 0 -12.493 1.094 -0.516 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.576 1.803 -2.634 0.00 0.00 H+0 HETATM 160 H UNK 0 -12.511 3.565 -0.153 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.426 2.713 1.086 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.829 6.430 -0.396 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.782 5.000 -0.296 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.281 4.986 1.907 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.573 5.001 2.352 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.235 -1.298 0.540 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.291 -2.674 2.360 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.545 -3.687 1.593 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.611 -0.229 2.002 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.711 -1.178 3.835 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.067 0.275 5.705 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.429 0.502 4.910 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.663 -1.805 6.018 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.375 1.072 3.839 0.00 0.00 H+0 HETATM 175 H UNK 0 0.491 -2.336 -2.844 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.322 -3.186 -4.273 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.862 -3.756 -1.280 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.795 -5.288 -3.489 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.609 -5.151 -1.862 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.204 -4.855 -4.653 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.998 -4.475 -1.259 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.259 -5.221 -2.274 0.00 0.00 H+0 HETATM 183 H UNK 0 3.571 -1.389 3.530 0.00 0.00 H+0 HETATM 184 H UNK 0 1.931 -2.070 4.788 0.00 0.00 H+0 HETATM 185 H UNK 0 3.796 1.801 4.823 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 97 98 CONECT 3 2 4 99 100 CONECT 4 3 5 101 102 CONECT 5 4 6 103 104 CONECT 6 5 7 105 106 CONECT 7 6 8 107 CONECT 8 7 9 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 115 116 CONECT 13 12 14 117 118 CONECT 14 13 15 16 119 CONECT 15 14 16 120 121 CONECT 16 15 17 14 122 CONECT 17 16 18 123 CONECT 18 17 19 124 CONECT 19 18 20 21 125 CONECT 20 19 126 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 127 CONECT 24 23 25 89 128 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 129 130 131 CONECT 29 27 30 34 132 CONECT 30 29 31 133 134 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 135 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 79 CONECT 37 36 38 136 137 CONECT 38 37 39 CONECT 39 38 40 41 43 CONECT 40 39 138 139 140 CONECT 41 39 42 141 142 CONECT 42 41 143 144 145 CONECT 43 39 44 66 146 CONECT 44 43 45 147 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 57 148 CONECT 48 47 49 149 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 150 CONECT 52 51 151 152 CONECT 53 51 54 153 154 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 155 CONECT 57 47 58 59 156 CONECT 58 57 157 CONECT 59 57 60 61 158 CONECT 60 59 159 CONECT 61 59 62 160 161 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 162 163 CONECT 65 63 164 165 CONECT 66 43 67 68 CONECT 67 66 CONECT 68 66 69 166 CONECT 69 68 70 167 168 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 169 CONECT 73 72 74 76 170 CONECT 74 73 75 171 172 CONECT 75 74 173 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 174 CONECT 79 36 80 81 87 CONECT 80 79 81 175 176 CONECT 81 80 82 79 177 CONECT 82 81 83 178 179 CONECT 83 82 84 87 CONECT 84 83 85 86 CONECT 85 84 180 CONECT 86 84 181 182 CONECT 87 83 88 79 CONECT 88 87 CONECT 89 24 90 91 183 CONECT 90 89 184 CONECT 91 89 92 93 CONECT 92 91 CONECT 93 91 185 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 2 CONECT 98 2 CONECT 99 3 CONECT 100 3 CONECT 101 4 CONECT 102 4 CONECT 103 5 CONECT 104 5 CONECT 105 6 CONECT 106 6 CONECT 107 7 CONECT 108 8 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 12 CONECT 116 12 CONECT 117 13 CONECT 118 13 CONECT 119 14 CONECT 120 15 CONECT 121 15 CONECT 122 16 CONECT 123 17 CONECT 124 18 CONECT 125 19 CONECT 126 20 CONECT 127 23 CONECT 128 24 CONECT 129 28 CONECT 130 28 CONECT 131 28 CONECT 132 29 CONECT 133 30 CONECT 134 30 CONECT 135 33 CONECT 136 37 CONECT 137 37 CONECT 138 40 CONECT 139 40 CONECT 140 40 CONECT 141 41 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 42 CONECT 146 43 CONECT 147 44 CONECT 148 47 CONECT 149 48 CONECT 150 51 CONECT 151 52 CONECT 152 52 CONECT 153 53 CONECT 154 53 CONECT 155 56 CONECT 156 57 CONECT 157 58 CONECT 158 59 CONECT 159 60 CONECT 160 61 CONECT 161 61 CONECT 162 64 CONECT 163 64 CONECT 164 65 CONECT 165 65 CONECT 166 68 CONECT 167 69 CONECT 168 69 CONECT 169 72 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 75 CONECT 174 78 CONECT 175 80 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 82 CONECT 180 85 CONECT 181 86 CONECT 182 86 CONECT 183 89 CONECT 184 90 CONECT 185 93 MASTER 0 0 0 0 0 0 0 0 185 0 374 0 END SMILES for NP0021077 (Stalobacin I)[H]OC(=O)C([H])([H])[C@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])O[H])[C@](OC([H])([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C(\[H])=C(/[H])[C@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[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])[H])C([H])([H])C(=O)O[H])[C@]12C(=O)N(C(=N[H])N([H])[H])C([H])([H])[C@@]1([H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0021077 (Stalobacin I)InChI=1S/C57H92N14O22/c1-5-7-8-9-10-11-12-13-14-15-16-17-29-20-30(29)18-19-35(73)46(83)67-41(43(81)52(90)91)50(87)69(4)34(22-39(78)79)49(86)71(57-23-31(57)26-70(53(57)92)55(61)62)28-93-56(3,6-2)44(48(85)63-25-37(75)65-33(27-72)51(88)89)68-47(84)40(42(80)36(74)24-64-54(59)60)66-45(82)32(58)21-38(76)77/h11-12,18-19,29-36,40-44,72-74,80-81H,5-10,13-17,20-28,58H2,1-4H3,(H3,61,62)(H,63,85)(H,65,75)(H,66,82)(H,67,83)(H,68,84)(H,76,77)(H,78,79)(H,88,89)(H,90,91)(H4,59,60,64)/b12-11-,19-18+/t29-,30-,31-,32+,33+,34+,35+,36-,40+,41+,42-,43+,44-,56+,57+/m1/s1 3D Structure for NP0021077 (Stalobacin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H92N14O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1325.4390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1324.65106 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-3-{[(1S)-1-[({[(1S,2S)-1-[(2S,3S,4R)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]-3,4-dihydroxypentanamido]-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutan-2-yl]oxy}methyl)[(1S,5R)-3-carbamimidoyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]carbamoyl]-2-carboxyethyl](methyl)carbamoyl}-2-hydroxy-3-[(2S,3E)-2-hydroxy-4-[(1R,2R)-2-[(6Z)-tridec-6-en-1-yl]cyclopropyl]but-3-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-3-{[(1S)-1-[({[(1S,2S)-1-[(2S,3S,4R)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]-3,4-dihydroxypentanamido]-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]-2-methylbutan-2-yl]oxy}methyl)[(1S,5R)-3-carbamimidoyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]carbamoyl]-2-carboxyethyl](methyl)carbamoyl}-2-hydroxy-3-[(2S,3E)-2-hydroxy-4-[(1R,2R)-2-[(6Z)-tridec-6-en-1-yl]cyclopropyl]but-3-enamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCC[C@@H]1C[C@H]1\C=C\C(O)C(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)N(C)[C@@H](CC(O)=O)C(=O)N(COC(C)(CC)C(NC(=O)C(NC(=O)[C@@H](N)CC(O)=O)C(O)C(O)CN=C(N)N)C(=O)NCC(=O)N[C@@H](CO)C(O)=O)[C@@]12C[C@@H]1CN(C(N)=N)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H92N14O22/c1-5-7-8-9-10-11-12-13-14-15-16-17-29-20-30(29)18-19-35(73)46(83)67-41(43(81)52(90)91)50(87)69(4)34(22-39(78)79)49(86)71(57-23-31(57)26-70(53(57)92)55(61)62)28-93-56(3,6-2)44(48(85)63-25-37(75)65-33(27-72)51(88)89)68-47(84)40(42(80)36(74)24-64-54(59)60)66-45(82)32(58)21-38(76)77/h11-12,18-19,29-36,40-44,72-74,80-81H,5-10,13-17,20-28,58H2,1-4H3,(H3,61,62)(H,63,85)(H,65,75)(H,66,82)(H,67,83)(H,68,84)(H,76,77)(H,78,79)(H,88,89)(H,90,91)(H4,59,60,64)/b12-11-,19-18+/t29-,30-,31-,32+,33+,34+,35?,36?,40?,41+,42?,43+,44?,56?,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SCMCYOOSRHMIRF-HNYUTTIDSA-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 | NPA028552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684644 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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