Showing NP-Card for Delftibactin B (NP0011479)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:09:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011479 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Delftibactin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delftibactin B is found in Delftia acidovorans. Based on a literature review very few articles have been published on Delftibactin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0011479 (Delftibactin B)
Mrv1652307012121543D
143143 0 0 0 0 999 V2000
1.9035 3.1837 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 2.0425 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 0.8872 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 0.7823 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.5721 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 0.4879 -2.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 0.4349 -2.5381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5130 0.4022 -1.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8511 0.2050 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 0.0198 -3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 0.2475 -1.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0614 -0.4807 -1.3753 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1879 -1.1483 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7430 -1.3810 -2.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0305 -1.7558 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3537 -1.3235 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4311 -2.0490 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 -3.0026 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 -1.4853 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0420 -1.7045 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8696 -0.0519 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1314 0.4575 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8064 0.1628 1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9621 1.6655 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -0.3197 2.0111 N 0 0 2 0 0 0 0 0 0 0 0 0
9.5512 -1.4934 0.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2845 -2.0523 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 0.0091 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 0.2754 2.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2186 0.8999 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0714 1.7035 -0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9722 2.3418 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 2.4300 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -0.2695 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.3500 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -0.2696 1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 -1.3646 1.4761 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5485 -2.4704 1.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1165 -3.0496 0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3717 -2.5063 -0.3419 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7707 -3.0495 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -4.2800 -1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -2.4807 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -1.1366 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -3.2288 -3.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -0.5147 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.9120 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 0.3972 0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.3781 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6635 2.7312 0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5077 3.2494 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 1.0178 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 0.7886 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 0.8740 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7848 0.3389 0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9019 -1.0947 -0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9249 -2.0065 0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3806 -1.6681 -0.0572 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3844 -1.5820 -1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0568 -1.0765 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2472 -0.2968 -2.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6216 -1.2128 -3.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0950 0.9285 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7446 1.3001 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6445 1.0530 1.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9354 1.4282 2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9390 2.0007 1.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3054 1.5100 1.7355 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3866 1.2890 3.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4691 2.0524 4.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8564 2.5893 5.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1345 2.1775 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2766 2.8663 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 4.0711 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 3.4261 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 2.9292 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 2.1900 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 0.9133 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 1.2945 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.4515 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 0.5719 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.2357 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0320 -0.1220 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0141 -2.8690 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5973 -0.5005 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5847 -2.0964 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -2.0108 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4124 -0.7651 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7793 -2.4882 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 0.5056 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0138 1.0595 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6453 -0.3935 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.9333 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5789 2.2736 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0325 1.8344 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0827 0.4939 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 -1.0169 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2767 -1.8766 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2511 -2.0732 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9292 1.8665 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 1.7550 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8395 1.6486 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4617 3.2488 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4762 2.5179 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 3.3955 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.6316 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -1.9976 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -2.1847 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -3.3424 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 -3.1729 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 -4.1420 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -1.4467 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 -2.9134 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -4.2883 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 -0.4167 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 -0.9443 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -0.8448 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 0.5825 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9898 1.0946 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 3.4705 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 2.7925 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 3.7891 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7018 1.1336 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3549 0.1446 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0634 -0.9038 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 -1.5017 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -3.0161 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9035 -2.1330 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9577 -2.6041 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8180 -0.8678 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8138 0.0365 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5765 -0.0866 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7036 -0.7535 -3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1864 -1.7610 -4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9087 0.8623 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4522 0.3500 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7999 1.6256 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8651 3.0744 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1138 2.1238 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4410 0.4729 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4260 1.3896 3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1545 0.2041 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1452 1.8697 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 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
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
11 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
3 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
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
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
37 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 3 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
55 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 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
70 72 1 0 0 0 0
72 73 2 0 0 0 0
72 66 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
4 78 1 0 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
8 81 1 0 0 0 0
11 82 1 1 0 0 0
12 83 1 0 0 0 0
15 84 1 6 0 0 0
16 85 1 0 0 0 0
19 86 1 1 0 0 0
20 87 1 0 0 0 0
20 88 1 0 0 0 0
20 89 1 0 0 0 0
21 90 1 6 0 0 0
22 91 1 0 0 0 0
23 92 1 1 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
25 96 1 0 0 0 0
25 97 1 0 0 0 0
26 98 1 1 0 0 0
27 99 1 0 0 0 0
30100 1 0 0 0 0
31101 1 1 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
33105 1 0 0 0 0
36106 1 0 0 0 0
37107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
40112 1 0 0 0 0
40113 1 0 0 0 0
42114 1 0 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
48118 1 0 0 0 0
49119 1 6 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
51122 1 0 0 0 0
54123 1 0 0 0 0
55124 1 1 0 0 0
56125 1 0 0 0 0
56126 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
61131 1 0 0 0 0
61132 1 0 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
65135 1 0 0 0 0
66136 1 1 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
68139 1 0 0 0 0
68140 1 0 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
71143 1 0 0 0 0
M END
3D MOL for NP0011479 (Delftibactin B)
RDKit 3D
143143 0 0 0 0 0 0 0 0999 V2000
1.9035 3.1837 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 2.0425 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 0.8872 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 0.7823 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.5721 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 0.4879 -2.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 0.4349 -2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 0.4022 -1.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8511 0.2050 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 0.0198 -3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 0.2475 -1.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0614 -0.4807 -1.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1879 -1.1483 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7430 -1.3810 -2.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0305 -1.7558 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3537 -1.3235 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4311 -2.0490 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 -3.0026 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 -1.4853 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0420 -1.7045 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8696 -0.0519 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1314 0.4575 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8064 0.1628 1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9621 1.6655 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -0.3197 2.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5512 -1.4934 0.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2845 -2.0523 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 0.0091 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 0.2754 2.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2186 0.8999 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0714 1.7035 -0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9722 2.3418 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 2.4300 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -0.2695 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.3500 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -0.2696 1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 -1.3646 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -2.4704 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -3.0496 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 -2.5063 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 -3.0495 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -4.2800 -1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -2.4807 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -1.1366 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -3.2288 -3.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -0.5147 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.9120 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 0.3972 0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.3781 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6635 2.7312 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 3.2494 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 1.0178 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 0.7886 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 0.8740 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7848 0.3389 0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9019 -1.0947 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9249 -2.0065 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3806 -1.6681 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3844 -1.5820 -1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0568 -1.0765 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2472 -0.2968 -2.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6216 -1.2128 -3.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0950 0.9285 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7446 1.3001 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6445 1.0530 1.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9354 1.4282 2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9390 2.0007 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3054 1.5100 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3866 1.2890 3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4691 2.0524 4.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8564 2.5893 5.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1345 2.1775 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2766 2.8663 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 4.0711 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 3.4261 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 2.9292 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 2.1900 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 0.9133 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 1.2945 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.4515 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 0.5719 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.2357 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0320 -0.1220 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0141 -2.8690 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5973 -0.5005 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5847 -2.0964 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -2.0108 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4124 -0.7651 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7793 -2.4882 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 0.5056 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0138 1.0595 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6453 -0.3935 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.9333 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5789 2.2736 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0325 1.8344 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0827 0.4939 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 -1.0169 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2767 -1.8766 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2511 -2.0732 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9292 1.8665 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 1.7550 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8395 1.6486 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4617 3.2488 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4762 2.5179 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 3.3955 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
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19 21 1 0
21 22 1 0
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23 25 1 0
15 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
11 31 1 0
31 32 1 0
31 33 1 0
3 34 1 0
34 35 2 0
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60 61 1 0
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66 67 1 0
67 68 1 0
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70 71 1 0
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72 73 2 0
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19 86 1 1
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20 88 1 0
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21 90 1 6
22 91 1 0
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24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
26 98 1 1
27 99 1 0
30100 1 0
31101 1 1
32102 1 0
32103 1 0
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65135 1 0
66136 1 1
67137 1 0
67138 1 0
68139 1 0
68140 1 0
69141 1 0
69142 1 0
71143 1 0
M END
3D SDF for NP0011479 (Delftibactin B)
Mrv1652307012121543D
143143 0 0 0 0 999 V2000
1.9035 3.1837 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 2.0425 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 0.8872 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 0.7823 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.5721 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 0.4879 -2.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 0.4349 -2.5381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5130 0.4022 -1.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8511 0.2050 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 0.0198 -3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 0.2475 -1.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0614 -0.4807 -1.3753 N 0 0 1 0 0 0 0 0 0 0 0 0
9.1879 -1.1483 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7430 -1.3810 -2.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0305 -1.7558 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3537 -1.3235 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4311 -2.0490 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 -3.0026 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 -1.4853 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0420 -1.7045 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8696 -0.0519 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1314 0.4575 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8064 0.1628 1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9621 1.6655 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -0.3197 2.0111 N 0 0 2 0 0 0 0 0 0 0 0 0
9.5512 -1.4934 0.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2845 -2.0523 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 0.0091 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 0.2754 2.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2186 0.8999 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0714 1.7035 -0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9722 2.3418 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 2.4300 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -0.2695 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.3500 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -0.2696 1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 -1.3646 1.4761 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1165 -3.0496 0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3717 -2.5063 -0.3419 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3767 -4.2800 -1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -2.4807 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4345 -0.5147 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.9120 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 0.3972 0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.3781 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6635 2.7312 0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5077 3.2494 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 1.0178 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7023 0.8740 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7848 0.3389 0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9019 -1.0947 -0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9249 -2.0065 0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.0568 -1.0765 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2472 -0.2968 -2.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6216 -1.2128 -3.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0950 0.9285 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7446 1.3001 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6445 1.0530 1.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9354 1.4282 2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9390 2.0007 1.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3054 1.5100 1.7355 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3866 1.2890 3.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4691 2.0524 4.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8564 2.5893 5.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1345 2.1775 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2766 2.8663 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 4.0711 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 3.4261 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 2.9292 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 2.1900 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 0.9133 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 1.2945 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.4515 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 0.5719 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.2357 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0320 -0.1220 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5973 -0.5005 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5847 -2.0964 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -2.0108 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4124 -0.7651 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7793 -2.4882 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 0.5056 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0138 1.0595 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6453 -0.3935 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.9333 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5789 2.2736 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0325 1.8344 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0827 0.4939 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 -1.0169 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2767 -1.8766 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2511 -2.0732 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9292 1.8665 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 1.7550 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8395 1.6486 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4617 3.2488 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4762 2.5179 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 3.3955 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.6316 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9577 -2.6041 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1545 0.2041 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1452 1.8697 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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16 85 1 0 0 0 0
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30100 1 0 0 0 0
31101 1 1 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
33105 1 0 0 0 0
36106 1 0 0 0 0
37107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
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40112 1 0 0 0 0
40113 1 0 0 0 0
42114 1 0 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
48118 1 0 0 0 0
49119 1 6 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
51122 1 0 0 0 0
54123 1 0 0 0 0
55124 1 1 0 0 0
56125 1 0 0 0 0
56126 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
61131 1 0 0 0 0
61132 1 0 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
65135 1 0 0 0 0
66136 1 1 0 0 0
67137 1 0 0 0 0
67138 1 0 0 0 0
68139 1 0 0 0 0
68140 1 0 0 0 0
69141 1 0 0 0 0
69142 1 0 0 0 0
71143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011479
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(\N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C41H70N14O18/c1-6-22(47-27(59)16-46-37(67)28(20(4)57)52-38(68)29(31(61)40(70)71)53-32(62)18(2)30(60)19(3)42)33(63)48-24(11-8-14-54(72)21(5)58)35(65)51-26(17-56)36(66)49-23(10-7-13-45-41(43)44)34(64)50-25-12-9-15-55(73)39(25)69/h6,18-20,23-26,28-31,56-57,60-61,72-73H,7-17,42H2,1-5H3,(H,46,67)(H,47,59)(H,48,63)(H,49,66)(H,50,64)(H,51,65)(H,52,68)(H,53,62)(H,70,71)(H4,43,44,45)/b22-6-/t18-,19+,20+,23+,24-,25+,26+,28-,29-,30-,31-/m0/s1
> <INCHI_KEY>
YHBAYFBDFCGZTI-HCDFXORVSA-N
> <FORMULA>
C41H70N14O18
> <MOLECULAR_WEIGHT>
1047.091
> <EXACT_MASS>
1046.49925147
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
105.35536689001545
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-3-[(2S,3S,4R)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1S)-1-{[(1R)-1-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid
> <ALOGPS_LOGP>
-2.52
> <JCHEM_LOGP>
-13.967670005854238
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.020215475168666
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3390478499141234
> <JCHEM_PKA_STRONGEST_BASIC>
10.758258844311323
> <JCHEM_POLAR_SURFACE_AREA>
522.5199999999999
> <JCHEM_REFRACTIVITY>
248.84470000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[(2S,3S,4R)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1S)-1-{[(1R)-1-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011479 (Delftibactin B)
RDKit 3D
143143 0 0 0 0 0 0 0 0999 V2000
1.9035 3.1837 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 2.0425 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 0.8872 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 0.7823 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1600 0.5721 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 0.4879 -2.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 0.4349 -2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 0.4022 -1.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8511 0.2050 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 0.0198 -3.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8453 0.2475 -1.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0614 -0.4807 -1.3753 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1879 -1.1483 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7430 -1.3810 -2.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0305 -1.7558 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3537 -1.3235 -0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4311 -2.0490 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 -3.0026 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 -1.4853 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0420 -1.7045 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8696 -0.0519 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1314 0.4575 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8064 0.1628 1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9621 1.6655 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5945 -0.3197 2.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5512 -1.4934 0.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2845 -2.0523 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 0.0091 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 0.2754 2.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2186 0.8999 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0714 1.7035 -0.9612 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9722 2.3418 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 2.4300 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -0.2695 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.3500 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -0.2696 1.4914 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 -1.3646 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -2.4704 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -3.0496 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 -2.5063 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 -3.0495 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -4.2800 -1.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -2.4807 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -1.1366 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -3.2288 -3.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -0.5147 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.9120 -0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 0.3972 0.6504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.3781 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6635 2.7312 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 3.2494 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4971 1.0178 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 0.7886 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 0.8740 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7848 0.3389 0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9019 -1.0947 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9249 -2.0065 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3806 -1.6681 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3844 -1.5820 -1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0568 -1.0765 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2472 -0.2968 -2.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6216 -1.2128 -3.7372 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0950 0.9285 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7446 1.3001 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6445 1.0530 1.8694 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9354 1.4282 2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9390 2.0007 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3054 1.5100 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3866 1.2890 3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4691 2.0524 4.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8564 2.5893 5.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1345 2.1775 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2766 2.8663 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 4.0711 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 3.4261 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 2.9292 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 2.1900 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 0.9133 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3104 1.2945 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.4515 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 0.5719 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.2357 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0320 -0.1220 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0141 -2.8690 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5973 -0.5005 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5847 -2.0964 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0708 -2.0108 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4124 -0.7651 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7793 -2.4882 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1115 0.5056 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0138 1.0595 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6453 -0.3935 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4597 1.9333 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5789 2.2736 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0325 1.8344 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0827 0.4939 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 -1.0169 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2767 -1.8766 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2511 -2.0732 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9292 1.8665 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 1.7550 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8395 1.6486 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4617 3.2488 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4762 2.5179 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 3.3955 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.6316 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -1.9976 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -2.1847 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 -3.3424 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 -3.1729 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 -4.1420 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -1.4467 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 -2.9134 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -4.2883 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 -0.4167 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 -0.9443 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 -0.8448 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 0.5825 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9898 1.0946 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 3.4705 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 2.7925 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 3.7891 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7018 1.1336 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3549 0.1446 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0634 -0.9038 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 -1.5017 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -3.0161 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9035 -2.1330 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9577 -2.6041 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8180 -0.8678 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8138 0.0365 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5765 -0.0866 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7036 -0.7535 -3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1864 -1.7610 -4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9087 0.8623 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4522 0.3500 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7999 1.6256 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8651 3.0744 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1138 2.1238 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4410 0.4729 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4260 1.3896 3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1545 0.2041 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1452 1.8697 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
15 26 1 0
26 27 1 0
26 28 1 0
28 29 2 0
28 30 1 0
11 31 1 0
31 32 1 0
31 33 1 0
3 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 2 0
37 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 3
60 61 1 0
60 62 1 0
55 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
72 66 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
4 78 1 0
7 79 1 0
7 80 1 0
8 81 1 0
11 82 1 1
12 83 1 0
15 84 1 6
16 85 1 0
19 86 1 1
20 87 1 0
20 88 1 0
20 89 1 0
21 90 1 6
22 91 1 0
23 92 1 1
24 93 1 0
24 94 1 0
24 95 1 0
25 96 1 0
25 97 1 0
26 98 1 1
27 99 1 0
30100 1 0
31101 1 1
32102 1 0
32103 1 0
32104 1 0
33105 1 0
36106 1 0
37107 1 0
38108 1 0
38109 1 0
39110 1 0
39111 1 0
40112 1 0
40113 1 0
42114 1 0
44115 1 0
44116 1 0
44117 1 0
48118 1 0
49119 1 6
50120 1 0
50121 1 0
51122 1 0
54123 1 0
55124 1 1
56125 1 0
56126 1 0
57127 1 0
57128 1 0
58129 1 0
58130 1 0
61131 1 0
61132 1 0
62133 1 0
62134 1 0
65135 1 0
66136 1 1
67137 1 0
67138 1 0
68139 1 0
68140 1 0
69141 1 0
69142 1 0
71143 1 0
M END
PDB for NP0011479 (Delftibactin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.904 3.184 0.914 0.00 0.00 C+0 HETATM 2 C UNK 0 0.953 2.042 1.248 0.00 0.00 C+0 HETATM 3 C UNK 0 1.197 0.887 0.691 0.00 0.00 C+0 HETATM 4 N UNK 0 2.367 0.782 -0.202 0.00 0.00 N+0 HETATM 5 C UNK 0 2.160 0.572 -1.577 0.00 0.00 C+0 HETATM 6 O UNK 0 0.993 0.488 -2.070 0.00 0.00 O+0 HETATM 7 C UNK 0 3.288 0.435 -2.538 0.00 0.00 C+0 HETATM 8 N UNK 0 4.513 0.402 -1.829 0.00 0.00 N+0 HETATM 9 C UNK 0 5.851 0.205 -2.322 0.00 0.00 C+0 HETATM 10 O UNK 0 6.076 0.020 -3.543 0.00 0.00 O+0 HETATM 11 C UNK 0 6.845 0.248 -1.248 0.00 0.00 C+0 HETATM 12 N UNK 0 8.061 -0.481 -1.375 0.00 0.00 N+0 HETATM 13 C UNK 0 9.188 -1.148 -1.591 0.00 0.00 C+0 HETATM 14 O UNK 0 9.743 -1.381 -2.723 0.00 0.00 O+0 HETATM 15 C UNK 0 10.030 -1.756 -0.480 0.00 0.00 C+0 HETATM 16 N UNK 0 11.354 -1.323 -0.674 0.00 0.00 N+0 HETATM 17 C UNK 0 12.431 -2.049 -0.045 0.00 0.00 C+0 HETATM 18 O UNK 0 12.369 -3.003 0.644 0.00 0.00 O+0 HETATM 19 C UNK 0 13.842 -1.485 -0.359 0.00 0.00 C+0 HETATM 20 C UNK 0 14.042 -1.704 -1.849 0.00 0.00 C+0 HETATM 21 C UNK 0 13.870 -0.052 -0.044 0.00 0.00 C+0 HETATM 22 O UNK 0 15.131 0.458 -0.410 0.00 0.00 O+0 HETATM 23 C UNK 0 13.806 0.163 1.455 0.00 0.00 C+0 HETATM 24 C UNK 0 13.962 1.666 1.711 0.00 0.00 C+0 HETATM 25 N UNK 0 12.595 -0.320 2.011 0.00 0.00 N+0 HETATM 26 C UNK 0 9.551 -1.493 0.886 0.00 0.00 C+0 HETATM 27 O UNK 0 8.284 -2.052 1.223 0.00 0.00 O+0 HETATM 28 C UNK 0 9.407 0.009 1.214 0.00 0.00 C+0 HETATM 29 O UNK 0 8.535 0.275 2.061 0.00 0.00 O+0 HETATM 30 O UNK 0 10.219 0.900 0.562 0.00 0.00 O+0 HETATM 31 C UNK 0 7.071 1.704 -0.961 0.00 0.00 C+0 HETATM 32 C UNK 0 7.972 2.342 -1.940 0.00 0.00 C+0 HETATM 33 O UNK 0 5.880 2.430 -0.862 0.00 0.00 O+0 HETATM 34 C UNK 0 0.387 -0.270 0.774 0.00 0.00 C+0 HETATM 35 O UNK 0 0.711 -1.350 0.215 0.00 0.00 O+0 HETATM 36 N UNK 0 -0.849 -0.270 1.491 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.687 -1.365 1.476 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.549 -2.470 1.455 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.116 -3.050 0.166 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.372 -2.506 -0.342 0.00 0.00 C+0 HETATM 41 N UNK 0 -4.771 -3.050 -1.641 0.00 0.00 N+0 HETATM 42 O UNK 0 -5.377 -4.280 -1.573 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.605 -2.481 -2.889 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.147 -1.137 -3.229 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.912 -3.229 -3.918 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.434 -0.515 0.162 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.029 -0.912 -0.868 0.00 0.00 O+0 HETATM 48 N UNK 0 -3.270 0.397 0.650 0.00 0.00 N+0 HETATM 49 C UNK 0 -4.167 1.378 -0.046 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.664 2.731 0.085 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.508 3.249 1.362 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.497 1.018 0.458 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.549 0.789 1.695 0.00 0.00 O+0 HETATM 54 N UNK 0 -6.702 0.874 -0.337 0.00 0.00 N+0 HETATM 55 C UNK 0 -7.785 0.339 0.445 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.902 -1.095 -0.161 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.925 -2.006 0.324 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.381 -1.668 -0.057 0.00 0.00 C+0 HETATM 59 N UNK 0 -10.384 -1.582 -1.474 0.00 0.00 N+0 HETATM 60 C UNK 0 -11.057 -1.077 -2.363 0.00 0.00 C+0 HETATM 61 N UNK 0 -12.247 -0.297 -2.157 0.00 0.00 N+0 HETATM 62 N UNK 0 -10.622 -1.213 -3.737 0.00 0.00 N+0 HETATM 63 C UNK 0 -9.095 0.929 0.549 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.745 1.300 -0.437 0.00 0.00 O+0 HETATM 65 N UNK 0 -9.645 1.053 1.869 0.00 0.00 N+0 HETATM 66 C UNK 0 -10.935 1.428 2.200 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.939 2.001 1.225 0.00 0.00 C+0 HETATM 68 C UNK 0 -13.305 1.510 1.736 0.00 0.00 C+0 HETATM 69 C UNK 0 -13.387 1.289 3.190 0.00 0.00 C+0 HETATM 70 N UNK 0 -12.469 2.052 4.027 0.00 0.00 N+0 HETATM 71 O UNK 0 -12.856 2.589 5.204 0.00 0.00 O+0 HETATM 72 C UNK 0 -11.134 2.178 3.460 0.00 0.00 C+0 HETATM 73 O UNK 0 -10.277 2.866 4.032 0.00 0.00 O+0 HETATM 74 H UNK 0 1.540 4.071 1.451 0.00 0.00 H+0 HETATM 75 H UNK 0 1.782 3.426 -0.194 0.00 0.00 H+0 HETATM 76 H UNK 0 2.931 2.929 1.111 0.00 0.00 H+0 HETATM 77 H UNK 0 0.126 2.190 1.913 0.00 0.00 H+0 HETATM 78 H UNK 0 3.230 0.913 0.341 0.00 0.00 H+0 HETATM 79 H UNK 0 3.310 1.295 -3.227 0.00 0.00 H+0 HETATM 80 H UNK 0 3.059 -0.452 -3.173 0.00 0.00 H+0 HETATM 81 H UNK 0 4.443 0.572 -0.758 0.00 0.00 H+0 HETATM 82 H UNK 0 6.253 -0.236 -0.354 0.00 0.00 H+0 HETATM 83 H UNK 0 8.032 -0.122 -2.698 0.00 0.00 H+0 HETATM 84 H UNK 0 10.014 -2.869 -0.598 0.00 0.00 H+0 HETATM 85 H UNK 0 11.597 -0.500 -1.272 0.00 0.00 H+0 HETATM 86 H UNK 0 14.585 -2.096 0.157 0.00 0.00 H+0 HETATM 87 H UNK 0 13.071 -2.011 -2.361 0.00 0.00 H+0 HETATM 88 H UNK 0 14.412 -0.765 -2.334 0.00 0.00 H+0 HETATM 89 H UNK 0 14.779 -2.488 -2.045 0.00 0.00 H+0 HETATM 90 H UNK 0 13.111 0.506 -0.590 0.00 0.00 H+0 HETATM 91 H UNK 0 15.014 1.060 -1.208 0.00 0.00 H+0 HETATM 92 H UNK 0 14.645 -0.394 1.886 0.00 0.00 H+0 HETATM 93 H UNK 0 13.460 1.933 2.659 0.00 0.00 H+0 HETATM 94 H UNK 0 13.579 2.274 0.881 0.00 0.00 H+0 HETATM 95 H UNK 0 15.033 1.834 1.852 0.00 0.00 H+0 HETATM 96 H UNK 0 12.083 0.494 2.492 0.00 0.00 H+0 HETATM 97 H UNK 0 12.774 -1.017 2.746 0.00 0.00 H+0 HETATM 98 H UNK 0 10.277 -1.877 1.621 0.00 0.00 H+0 HETATM 99 H UNK 0 8.251 -2.073 2.224 0.00 0.00 H+0 HETATM 100 H UNK 0 9.929 1.867 0.376 0.00 0.00 H+0 HETATM 101 H UNK 0 7.559 1.755 0.088 0.00 0.00 H+0 HETATM 102 H UNK 0 8.839 1.649 -2.204 0.00 0.00 H+0 HETATM 103 H UNK 0 8.462 3.249 -1.498 0.00 0.00 H+0 HETATM 104 H UNK 0 7.476 2.518 -2.900 0.00 0.00 H+0 HETATM 105 H UNK 0 6.149 3.396 -0.787 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.067 0.632 2.030 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.912 -1.998 0.569 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.547 -2.185 2.010 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.259 -3.342 2.098 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.304 -3.173 -0.617 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.324 -4.142 0.411 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.548 -1.447 -0.316 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.198 -2.913 0.388 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.943 -4.288 -0.787 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.743 -0.417 -2.606 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.098 -0.944 -3.230 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.529 -0.845 -4.274 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.349 0.583 1.715 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.990 1.095 -1.139 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.326 3.470 -0.516 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.660 2.793 -0.458 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.260 3.789 1.634 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.702 1.134 -1.295 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.355 0.145 1.502 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.063 -0.904 -1.267 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.874 -1.502 -0.003 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.781 -3.016 -0.065 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.903 -2.133 1.469 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.958 -2.604 0.308 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.818 -0.868 0.542 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.814 0.037 -2.974 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.576 -0.087 -1.221 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.704 -0.754 -3.985 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.186 -1.761 -4.393 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.909 0.862 2.651 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.452 0.350 2.428 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.800 1.626 0.163 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.865 3.074 1.272 0.00 0.00 H+0 HETATM 139 H UNK 0 -14.114 2.124 1.300 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.441 0.473 1.262 0.00 0.00 H+0 HETATM 141 H UNK 0 -14.426 1.390 3.537 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.155 0.204 3.461 0.00 0.00 H+0 HETATM 143 H UNK 0 -13.145 1.870 5.794 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 CONECT 3 2 4 34 CONECT 4 3 5 78 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 79 80 CONECT 8 7 9 81 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 31 82 CONECT 12 11 13 83 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 26 84 CONECT 16 15 17 85 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 86 CONECT 20 19 87 88 89 CONECT 21 19 22 23 90 CONECT 22 21 91 CONECT 23 21 24 25 92 CONECT 24 23 93 94 95 CONECT 25 23 96 97 CONECT 26 15 27 28 98 CONECT 27 26 99 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 100 CONECT 31 11 32 33 101 CONECT 32 31 102 103 104 CONECT 33 31 105 CONECT 34 3 35 36 CONECT 35 34 CONECT 36 34 37 106 CONECT 37 36 38 46 107 CONECT 38 37 39 108 109 CONECT 39 38 40 110 111 CONECT 40 39 41 112 113 CONECT 41 40 42 43 CONECT 42 41 114 CONECT 43 41 44 45 CONECT 44 43 115 116 117 CONECT 45 43 CONECT 46 37 47 48 CONECT 47 46 CONECT 48 46 49 118 CONECT 49 48 50 52 119 CONECT 50 49 51 120 121 CONECT 51 50 122 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 123 CONECT 55 54 56 63 124 CONECT 56 55 57 125 126 CONECT 57 56 58 127 128 CONECT 58 57 59 129 130 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 131 132 CONECT 62 60 133 134 CONECT 63 55 64 65 CONECT 64 63 CONECT 65 63 66 135 CONECT 66 65 67 72 136 CONECT 67 66 68 137 138 CONECT 68 67 69 139 140 CONECT 69 68 70 141 142 CONECT 70 69 71 72 CONECT 71 70 143 CONECT 72 70 73 66 CONECT 73 72 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 4 CONECT 79 7 CONECT 80 7 CONECT 81 8 CONECT 82 11 CONECT 83 12 CONECT 84 15 CONECT 85 16 CONECT 86 19 CONECT 87 20 CONECT 88 20 CONECT 89 20 CONECT 90 21 CONECT 91 22 CONECT 92 23 CONECT 93 24 CONECT 94 24 CONECT 95 24 CONECT 96 25 CONECT 97 25 CONECT 98 26 CONECT 99 27 CONECT 100 30 CONECT 101 31 CONECT 102 32 CONECT 103 32 CONECT 104 32 CONECT 105 33 CONECT 106 36 CONECT 107 37 CONECT 108 38 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 40 CONECT 113 40 CONECT 114 42 CONECT 115 44 CONECT 116 44 CONECT 117 44 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 50 CONECT 122 51 CONECT 123 54 CONECT 124 55 CONECT 125 56 CONECT 126 56 CONECT 127 57 CONECT 128 57 CONECT 129 58 CONECT 130 58 CONECT 131 61 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 65 CONECT 136 66 CONECT 137 67 CONECT 138 67 CONECT 139 68 CONECT 140 68 CONECT 141 69 CONECT 142 69 CONECT 143 71 MASTER 0 0 0 0 0 0 0 0 143 0 286 0 END SMILES for NP0011479 (Delftibactin B)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(\N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H] INCHI for NP0011479 (Delftibactin B)InChI=1S/C41H70N14O18/c1-6-22(47-27(59)16-46-37(67)28(20(4)57)52-38(68)29(31(61)40(70)71)53-32(62)18(2)30(60)19(3)42)33(63)48-24(11-8-14-54(72)21(5)58)35(65)51-26(17-56)36(66)49-23(10-7-13-45-41(43)44)34(64)50-25-12-9-15-55(73)39(25)69/h6,18-20,23-26,28-31,56-57,60-61,72-73H,7-17,42H2,1-5H3,(H,46,67)(H,47,59)(H,48,63)(H,49,66)(H,50,64)(H,51,65)(H,52,68)(H,53,62)(H,70,71)(H4,43,44,45)/b22-6-/t18-,19+,20+,23+,24-,25+,26+,28-,29-,30-,31-/m0/s1 3D Structure for NP0011479 (Delftibactin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C41H70N14O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.0910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.49925 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-3-[(2S,3S,4R)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1S)-1-{[(1R)-1-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-3-[(2S,3S,4R)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2R)-1-[({[(1Z)-1-{[(1S)-1-{[(1R)-1-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(3R)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyacetamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C(/NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C)C(O)C(C)N)C(O)C(O)=O)C(C)O)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCN(O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H70N14O18/c1-6-22(47-27(59)16-46-37(67)28(20(4)57)52-38(68)29(31(61)40(70)71)53-32(62)18(2)30(60)19(3)42)33(63)48-24(11-8-14-54(72)21(5)58)35(65)51-26(17-56)36(66)49-23(10-7-13-45-41(43)44)34(64)50-25-12-9-15-55(73)39(25)69/h6,18-20,23-26,28-31,56-57,60-61,72-73H,7-17,42H2,1-5H3,(H,46,67)(H,47,59)(H,48,63)(H,49,66)(H,50,64)(H,51,65)(H,52,68)(H,53,62)(H,70,71)(H4,43,44,45)/b22-6- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YHBAYFBDFCGZTI-HCDFXORVSA-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 | NPA024820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 70680459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
