Showing NP-Card for Quinaldopeptin (NP0011955)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:28:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Quinaldopeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Quinaldopeptin is found in Streptomyces luteosporeus. It was first documented in 1990 (PMID: 2387774). Based on a literature review very few articles have been published on Quinaldopeptin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011955 (Quinaldopeptin)
Mrv1652307012121573D
168176 0 0 0 0 999 V2000
-3.9128 0.6319 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.7068 2.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9792 1.2215 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 2.4764 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 2.4370 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 3.7903 1.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6567 4.1852 1.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4715 4.1326 0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0007 5.2889 -0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5199 5.2004 -0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7464 4.8728 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 5.6381 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 6.9001 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 5.0859 1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1636 5.8978 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 6.7872 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 5.8141 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 6.8673 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.5231 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7069 3.5270 0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 2.3783 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 1.2627 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 2.1830 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6860 3.1036 1.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1470 4.3871 1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4950 4.3371 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5736 3.4822 -0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5311 2.1786 -0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 1.0067 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 0.8867 -2.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.0789 -0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1392 -0.0502 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2673 -0.0726 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0896 -0.1204 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6308 -0.0475 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6545 -0.0738 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9364 -0.0508 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9386 -0.0786 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2772 -0.0555 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6900 -0.0037 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7122 0.0242 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3598 0.0008 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3822 0.0290 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0407 0.0037 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0929 0.0334 -2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -1.4759 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0583 -2.4250 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -1.5505 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -2.3518 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7130 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -3.8255 0.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5860 -4.3898 1.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3573 -5.6403 1.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6854 -6.4934 0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0127 -5.7592 -0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2342 -4.5124 -0.6891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -4.0542 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -4.2743 -2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -3.3746 -2.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3463 -3.9594 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -5.4059 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -3.1814 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -3.3749 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1633 -2.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3739 -1.3172 -1.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -1.4811 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -0.5231 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -2.6842 -0.7665 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7666 -3.0393 -1.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9068 -4.5446 -0.9524 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7502 -4.7668 0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4940 -4.1769 1.1006 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4881 -2.7416 0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 -1.7314 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.7688 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -0.6165 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5952 -0.4730 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9255 -0.8542 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 -1.3458 2.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1027 -0.7090 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0168 -0.1665 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0837 0.0167 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9239 0.5894 -2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0370 0.7757 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2813 0.3869 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4076 -0.1919 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3147 -0.3830 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4698 -0.9530 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3299 -1.1053 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.6625 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 1.6771 3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 0.0288 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 0.3446 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 1.4181 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 0.5442 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 3.8364 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 5.2862 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 3.7124 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 4.2853 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 3.2052 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 5.2898 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 6.2689 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 6.2025 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.5060 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 5.0187 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 4.0657 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 6.8843 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 7.8404 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 6.4045 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 4.7697 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 4.2667 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 3.7092 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 1.1362 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 3.2732 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 2.5478 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 4.6870 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 5.2665 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 4.0556 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 5.3840 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 3.4593 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 3.9249 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.0472 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1834 -0.0107 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5858 -0.1192 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0239 -0.0770 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7259 0.0142 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9965 0.0665 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6622 0.0667 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3238 0.0751 -3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -1.6561 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 -3.4578 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 -2.4488 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0250 -2.2179 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -0.8572 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -3.9853 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -4.5137 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -3.6016 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 -5.5065 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -6.2158 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -7.5283 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5920 -6.5547 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 -5.5995 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4381 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -3.3717 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -2.3007 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -5.5089 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 -5.9431 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -5.8631 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -2.7061 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.5086 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -0.4234 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 -3.5281 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -2.5883 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 -2.8735 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -4.9308 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 -5.0846 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -5.8851 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6192 -4.4415 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -4.6341 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -4.3265 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.8944 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 -0.0739 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9465 0.8929 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8640 1.2296 -4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1296 0.5490 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3833 -0.5005 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4327 -1.2574 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3084 -1.9711 2.7175 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 2 0 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 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
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
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31 46 1 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
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84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
76 2 1 0 0 0 0
89 80 1 0 0 0 0
11 6 1 0 0 0 0
28 23 1 0 0 0 0
44 35 1 0 0 0 0
56 51 1 0 0 0 0
73 68 1 0 0 0 0
87 82 1 0 0 0 0
42 37 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 1 0 0 0
3 95 1 0 0 0 0
6 96 1 1 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
27120 1 0 0 0 0
27121 1 0 0 0 0
31122 1 1 0 0 0
32123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
43128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 6 0 0 0
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61146 1 0 0 0 0
61147 1 0 0 0 0
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64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
68152 1 6 0 0 0
69153 1 0 0 0 0
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70155 1 0 0 0 0
70156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
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83163 1 0 0 0 0
84164 1 0 0 0 0
85165 1 0 0 0 0
86166 1 0 0 0 0
88167 1 0 0 0 0
90168 1 0 0 0 0
M END
3D MOL for NP0011955 (Quinaldopeptin)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-3.9128 0.6319 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.7068 2.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9792 1.2215 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 2.4764 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 2.4370 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 3.7903 1.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6567 4.1852 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 4.1326 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0007 5.2889 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 5.2004 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 4.8728 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 5.6381 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 6.9001 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 5.0859 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 5.8978 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 6.7872 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 5.8141 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 6.8673 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.5231 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 3.5270 0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 2.3783 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 1.2627 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 2.1830 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6860 3.1036 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 4.3871 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 4.3371 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 3.4822 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 2.1786 -0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 1.0067 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 0.8867 -2.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.0789 -0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1392 -0.0502 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2673 -0.0726 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0896 -0.1204 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6308 -0.0475 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6545 -0.0738 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9364 -0.0508 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9386 -0.0786 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2772 -0.0555 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6900 -0.0037 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7122 0.0242 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3598 0.0008 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3822 0.0290 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0407 0.0037 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0929 0.0334 -2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -1.4759 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0583 -2.4250 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -1.5505 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -2.3518 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7130 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -3.8255 0.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5860 -4.3898 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 -5.6403 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 -6.4934 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 -5.7592 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -4.5124 -0.6891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -4.0542 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -4.2743 -2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -3.3746 -2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 -3.9594 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -5.4059 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -3.1814 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -3.3749 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1633 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 -1.3172 -1.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -1.4811 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -0.5231 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -2.6842 -0.7665 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7666 -3.0393 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9068 -4.5446 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7502 -4.7668 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -4.1769 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 -2.7416 0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 -1.7314 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.7688 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -0.6165 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5952 -0.4730 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9255 -0.8542 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 -1.3458 2.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1027 -0.7090 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0168 -0.1665 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0837 0.0167 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9239 0.5894 -2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0370 0.7757 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2813 0.3869 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4076 -0.1919 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3147 -0.3830 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4698 -0.9530 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3299 -1.1053 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.6625 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 1.6771 3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 0.0288 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 0.3446 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 1.4181 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 0.5442 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 3.8364 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 5.2862 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 3.7124 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 4.2853 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 3.2052 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 5.2898 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 6.2689 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 6.2025 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.5060 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 5.0187 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 4.0657 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 6.8843 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 7.8404 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 6.4045 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 4.7697 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 4.2667 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 3.7092 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 1.1362 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 3.2732 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 2.5478 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 4.6870 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 5.2665 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 4.0556 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 5.3840 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 3.4593 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 3.9249 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.0472 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1834 -0.0107 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5858 -0.1192 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0239 -0.0770 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7259 0.0142 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9965 0.0665 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6622 0.0667 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3238 0.0751 -3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -1.6561 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 -3.4578 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 -2.4488 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0250 -2.2179 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -0.8572 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -3.9853 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -4.5137 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -3.6016 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 -5.5065 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -6.2158 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -7.5283 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5920 -6.5547 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 -5.5995 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4381 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -3.3717 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -2.3007 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -5.5089 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 -5.9431 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -5.8631 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -2.7061 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.5086 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -0.4234 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6224 -2.5883 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 -2.8735 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -4.9308 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 -5.0846 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -5.8851 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6192 -4.4415 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -4.6341 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -4.3265 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.8944 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 -0.0739 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9465 0.8929 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8640 1.2296 -4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1296 0.5490 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3833 -0.5005 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4327 -1.2574 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3084 -1.9711 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
31 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 2 0
89 90 1 0
76 2 1 0
89 80 1 0
11 6 1 0
28 23 1 0
44 35 1 0
56 51 1 0
73 68 1 0
87 82 1 0
42 37 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 1
3 95 1 0
6 96 1 1
7 97 1 0
7 98 1 0
8 99 1 0
8100 1 0
9101 1 0
9102 1 0
10103 1 0
10104 1 0
14105 1 0
14106 1 0
16107 1 0
16108 1 0
16109 1 0
19110 1 0
19111 1 0
20112 1 0
23113 1 1
24114 1 0
24115 1 0
25116 1 0
25117 1 0
26118 1 0
26119 1 0
27120 1 0
27121 1 0
31122 1 1
32123 1 0
38124 1 0
39125 1 0
40126 1 0
41127 1 0
43128 1 0
45129 1 0
46130 1 6
47131 1 0
47132 1 0
47133 1 0
48134 1 0
51135 1 1
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
55142 1 0
55143 1 0
59144 1 0
59145 1 0
61146 1 0
61147 1 0
61148 1 0
64149 1 0
64150 1 0
65151 1 0
68152 1 6
69153 1 0
69154 1 0
70155 1 0
70156 1 0
71157 1 0
71158 1 0
72159 1 0
72160 1 0
76161 1 1
77162 1 0
83163 1 0
84164 1 0
85165 1 0
86166 1 0
88167 1 0
90168 1 0
M END
3D SDF for NP0011955 (Quinaldopeptin)
Mrv1652307012121573D
168176 0 0 0 0 999 V2000
-3.9128 0.6319 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.7068 2.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9792 1.2215 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 2.4764 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 2.4370 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 3.7903 1.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6567 4.1852 1.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4715 4.1326 0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0007 5.2889 -0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5199 5.2004 -0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7464 4.8728 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 5.6381 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 6.9001 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 5.0859 1.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1636 5.8978 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 6.7872 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 5.8141 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 6.8673 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.5231 1.9888 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7069 3.5270 0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 2.3783 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 1.2627 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 2.1830 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6860 3.1036 1.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1470 4.3871 1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4950 4.3371 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5736 3.4822 -0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5311 2.1786 -0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 1.0067 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 0.8867 -2.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.0789 -0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1392 -0.0502 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2673 -0.0726 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0896 -0.1204 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6308 -0.0475 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6545 -0.0738 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9364 -0.0508 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9386 -0.0786 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2772 -0.0555 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6900 -0.0037 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7122 0.0242 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3598 0.0008 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3822 0.0290 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0407 0.0037 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0929 0.0334 -2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -1.4759 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0583 -2.4250 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -1.5505 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -2.3518 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7130 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -3.8255 0.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5860 -4.3898 1.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3573 -5.6403 1.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6854 -6.4934 0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0127 -5.7592 -0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2342 -4.5124 -0.6891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -4.0542 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -4.2743 -2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -3.3746 -2.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3463 -3.9594 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -5.4059 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -3.1814 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -3.3749 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1633 -2.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3739 -1.3172 -1.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -1.4811 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -0.5231 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -2.6842 -0.7665 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7666 -3.0393 -1.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9068 -4.5446 -0.9524 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7502 -4.7668 0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4940 -4.1769 1.1006 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4881 -2.7416 0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 -1.7314 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.7688 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -0.6165 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5952 -0.4730 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9255 -0.8542 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 -1.3458 2.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1027 -0.7090 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0168 -0.1665 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0837 0.0167 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9239 0.5894 -2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0370 0.7757 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2813 0.3869 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4076 -0.1919 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3147 -0.3830 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4698 -0.9530 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3299 -1.1053 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.6625 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 1.6771 3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 0.0288 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 0.3446 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 1.4181 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 0.5442 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 3.8364 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 5.2862 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 3.7124 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 4.2853 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 3.2052 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 5.2898 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 6.2689 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 6.2025 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.5060 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 5.0187 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 4.0657 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 6.8843 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 7.8404 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 6.4045 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 4.7697 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 4.2667 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 3.7092 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 1.1362 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 3.2732 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 2.5478 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 4.6870 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 5.2665 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 4.0556 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 5.3840 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 3.4593 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 3.9249 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.0472 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1834 -0.0107 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5858 -0.1192 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0239 -0.0770 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7259 0.0142 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9965 0.0665 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6622 0.0667 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3238 0.0751 -3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -1.6561 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 -3.4578 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 -2.4488 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0250 -2.2179 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 -0.8572 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -3.9853 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -4.5137 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -3.6016 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 -5.5065 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 -6.2158 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -7.5283 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5920 -6.5547 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 -5.5995 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -6.4381 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -3.3717 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -2.3007 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -5.5089 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 -5.9431 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -5.8631 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -2.7061 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.5086 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -0.4234 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 -3.5281 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -2.5883 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 -2.8735 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 -4.9308 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 -5.0846 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -5.8851 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6192 -4.4415 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -4.6341 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -4.3265 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.8944 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 -0.0739 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9465 0.8929 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8640 1.2296 -4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1296 0.5490 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3833 -0.5005 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4327 -1.2574 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3084 -1.9711 2.7175 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 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 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
20 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 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
31 46 1 0 0 0 0
46 47 1 0 0 0 0
46 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
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 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 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
76 2 1 0 0 0 0
89 80 1 0 0 0 0
11 6 1 0 0 0 0
28 23 1 0 0 0 0
44 35 1 0 0 0 0
56 51 1 0 0 0 0
73 68 1 0 0 0 0
87 82 1 0 0 0 0
42 37 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 1 0 0 0
3 95 1 0 0 0 0
6 96 1 1 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
20112 1 0 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
27120 1 0 0 0 0
27121 1 0 0 0 0
31122 1 1 0 0 0
32123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
43128 1 0 0 0 0
45129 1 0 0 0 0
46130 1 6 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 0 0 0 0
51135 1 1 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
61146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
68152 1 6 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
76161 1 1 0 0 0
77162 1 0 0 0 0
83163 1 0 0 0 0
84164 1 0 0 0 0
85165 1 0 0 0 0
86166 1 0 0 0 0
88167 1 0 0 0 0
90168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011955
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C([H])C([H])=C3C([H])=C2O[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)/t35-,36-,41+,42+,43+,44+,51-,52-/m1/s1
> <INCHI_KEY>
KIPSHYPQCJYONU-IEWDKCLUSA-N
> <FORMULA>
C62H78N14O14
> <MOLECULAR_WEIGHT>
1243.39
> <EXACT_MASS>
1242.582193248
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
130.028436808729
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-N-[(3R,4R,7S,20S,27R,28R,31S,44S)-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0^{7,12}.0^{20,25}.0^{31,36}]octatetracontan-3-yl]quinoline-2-carboxamide
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
-0.6724699166666671
> <ALOGPS_LOGS>
-3.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.329560885695948
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7275410629524535
> <JCHEM_PKA_STRONGEST_BASIC>
-5.76949209896511
> <JCHEM_POLAR_SURFACE_AREA>
362.69999999999993
> <JCHEM_REFRACTIVITY>
320.48120000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(3R,4R,7S,20S,27R,28R,31S,44S)-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0^{7,12}.0^{20,25}.0^{31,36}]octatetracontan-3-yl]quinoline-2-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011955 (Quinaldopeptin)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-3.9128 0.6319 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 0.7068 2.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9792 1.2215 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 2.4764 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 2.4370 -0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 3.7903 1.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6567 4.1852 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 4.1326 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0007 5.2889 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 5.2004 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 4.8728 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 5.6381 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 6.9001 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 5.0859 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 5.8978 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 6.7872 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 5.8141 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 6.8673 1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.5231 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 3.5270 0.9615 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 2.3783 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 1.2627 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 2.1830 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6860 3.1036 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 4.3871 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 4.3371 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 3.4822 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 2.1786 -0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 1.0067 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 0.8867 -2.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.0789 -0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1392 -0.0502 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2673 -0.0726 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0896 -0.1204 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6308 -0.0475 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6545 -0.0738 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9364 -0.0508 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9386 -0.0786 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2772 -0.0555 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6900 -0.0037 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7122 0.0242 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3598 0.0008 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3822 0.0290 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0407 0.0037 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0929 0.0334 -2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -1.4759 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0583 -2.4250 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -1.5505 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -2.3518 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7130 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -3.8255 0.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5860 -4.3898 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3573 -5.6403 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 -6.4934 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 -5.7592 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -4.5124 -0.6891 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -4.0542 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -4.2743 -2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -3.3746 -2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 -3.9594 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -5.4059 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -3.1814 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -3.3749 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.1633 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 -1.3172 -1.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -1.4811 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -0.5231 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -2.6842 -0.7665 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7666 -3.0393 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9068 -4.5446 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7502 -4.7668 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -4.1769 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 -2.7416 0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 -1.7314 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.7688 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -0.6165 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5952 -0.4730 1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9255 -0.8542 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 -1.3458 2.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1027 -0.7090 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0168 -0.1665 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0837 0.0167 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9239 0.5894 -2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0370 0.7757 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2813 0.3869 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4076 -0.1919 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3147 -0.3830 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4698 -0.9530 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3299 -1.1053 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4260 -1.6625 2.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 1.6771 3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 0.0288 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 0.3446 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6105 1.4181 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 0.5442 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6773 3.8364 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 5.2862 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 3.7124 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 4.2853 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 3.2052 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 5.2898 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 6.2689 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 6.2025 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.5060 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 5.0187 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 4.0657 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 6.8843 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 7.8404 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 6.4045 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 4.7697 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 4.2667 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 3.7092 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 1.1362 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 3.2732 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 2.5478 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 4.6870 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 5.2665 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 4.0556 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4132 5.3840 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 3.4593 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 3.9249 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 -0.0472 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3084 -1.9711 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011955 (Quinaldopeptin)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 -3.913 0.632 3.393 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.792 0.707 2.162 0.00 0.00 C+0 HETATM 3 N UNK 0 -3.979 1.222 1.089 0.00 0.00 N+0 HETATM 4 C UNK 0 -4.110 2.476 0.447 0.00 0.00 C+0 HETATM 5 O UNK 0 -4.128 2.437 -0.826 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.225 3.790 1.104 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.657 4.185 1.432 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.471 4.133 0.168 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.001 5.289 -0.685 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.520 5.200 -0.923 0.00 0.00 C+0 HETATM 11 N UNK 0 -3.746 4.873 0.262 0.00 0.00 N+0 HETATM 12 C UNK 0 -2.573 5.638 0.529 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.571 6.900 0.301 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.308 5.086 1.069 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.164 5.898 0.640 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.258 6.787 -0.505 0.00 0.00 C+0 HETATM 17 C UNK 0 1.056 5.814 1.352 0.00 0.00 C+0 HETATM 18 O UNK 0 1.757 6.867 1.441 0.00 0.00 O+0 HETATM 19 C UNK 0 1.519 4.523 1.989 0.00 0.00 C+0 HETATM 20 N UNK 0 1.707 3.527 0.962 0.00 0.00 N+0 HETATM 21 C UNK 0 2.482 2.378 0.964 0.00 0.00 C+0 HETATM 22 O UNK 0 1.843 1.263 0.828 0.00 0.00 O+0 HETATM 23 C UNK 0 3.930 2.183 1.096 0.00 0.00 C+0 HETATM 24 C UNK 0 4.686 3.104 1.963 0.00 0.00 C+0 HETATM 25 C UNK 0 5.147 4.387 1.384 0.00 0.00 C+0 HETATM 26 C UNK 0 5.495 4.337 -0.073 0.00 0.00 C+0 HETATM 27 C UNK 0 4.574 3.482 -0.885 0.00 0.00 C+0 HETATM 28 N UNK 0 4.531 2.179 -0.248 0.00 0.00 N+0 HETATM 29 C UNK 0 5.017 1.007 -0.875 0.00 0.00 C+0 HETATM 30 O UNK 0 4.768 0.887 -2.125 0.00 0.00 O+0 HETATM 31 C UNK 0 5.774 -0.079 -0.244 0.00 0.00 C+0 HETATM 32 N UNK 0 7.139 -0.050 -0.804 0.00 0.00 N+0 HETATM 33 C UNK 0 8.267 -0.073 -0.014 0.00 0.00 C+0 HETATM 34 O UNK 0 8.090 -0.120 1.255 0.00 0.00 O+0 HETATM 35 C UNK 0 9.631 -0.048 -0.477 0.00 0.00 C+0 HETATM 36 N UNK 0 10.655 -0.074 0.448 0.00 0.00 N+0 HETATM 37 C UNK 0 11.936 -0.051 0.090 0.00 0.00 C+0 HETATM 38 C UNK 0 12.939 -0.079 1.066 0.00 0.00 C+0 HETATM 39 C UNK 0 14.277 -0.056 0.745 0.00 0.00 C+0 HETATM 40 C UNK 0 14.690 -0.004 -0.566 0.00 0.00 C+0 HETATM 41 C UNK 0 13.712 0.024 -1.549 0.00 0.00 C+0 HETATM 42 C UNK 0 12.360 0.001 -1.215 0.00 0.00 C+0 HETATM 43 C UNK 0 11.382 0.029 -2.187 0.00 0.00 C+0 HETATM 44 C UNK 0 10.041 0.004 -1.781 0.00 0.00 C+0 HETATM 45 O UNK 0 9.093 0.033 -2.791 0.00 0.00 O+0 HETATM 46 C UNK 0 5.250 -1.476 -0.602 0.00 0.00 C+0 HETATM 47 C UNK 0 6.058 -2.425 0.212 0.00 0.00 C+0 HETATM 48 N UNK 0 3.822 -1.551 -0.410 0.00 0.00 N+0 HETATM 49 C UNK 0 3.090 -2.352 0.473 0.00 0.00 C+0 HETATM 50 O UNK 0 2.416 -1.713 1.365 0.00 0.00 O+0 HETATM 51 C UNK 0 2.974 -3.825 0.533 0.00 0.00 C+0 HETATM 52 C UNK 0 3.586 -4.390 1.771 0.00 0.00 C+0 HETATM 53 C UNK 0 4.357 -5.640 1.650 0.00 0.00 C+0 HETATM 54 C UNK 0 3.685 -6.493 0.576 0.00 0.00 C+0 HETATM 55 C UNK 0 4.013 -5.759 -0.727 0.00 0.00 C+0 HETATM 56 N UNK 0 3.234 -4.512 -0.689 0.00 0.00 N+0 HETATM 57 C UNK 0 2.774 -4.054 -1.955 0.00 0.00 C+0 HETATM 58 O UNK 0 3.584 -4.274 -2.934 0.00 0.00 O+0 HETATM 59 C UNK 0 1.499 -3.375 -2.234 0.00 0.00 C+0 HETATM 60 N UNK 0 0.346 -3.959 -1.581 0.00 0.00 N+0 HETATM 61 C UNK 0 0.359 -5.406 -1.300 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.789 -3.181 -1.211 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.279 -3.375 -0.068 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.432 -2.163 -2.073 0.00 0.00 C+0 HETATM 65 N UNK 0 -2.374 -1.317 -1.428 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.771 -1.481 -1.280 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.511 -0.523 -1.614 0.00 0.00 O+0 HETATM 68 C UNK 0 -4.417 -2.684 -0.767 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.767 -3.039 -1.269 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.907 -4.545 -0.952 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.750 -4.767 0.524 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.494 -4.177 1.101 0.00 0.00 C+0 HETATM 73 N UNK 0 -4.488 -2.742 0.680 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.538 -1.731 1.623 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.573 -1.769 2.486 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.457 -0.617 1.867 0.00 0.00 C+0 HETATM 77 N UNK 0 -6.595 -0.473 1.036 0.00 0.00 N+0 HETATM 78 C UNK 0 -7.926 -0.854 1.438 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.031 -1.346 2.594 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.103 -0.709 0.623 0.00 0.00 C+0 HETATM 81 N UNK 0 -9.017 -0.167 -0.592 0.00 0.00 N+0 HETATM 82 C UNK 0 -10.084 0.017 -1.395 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.924 0.589 -2.632 0.00 0.00 C+0 HETATM 84 C UNK 0 -11.037 0.776 -3.439 0.00 0.00 C+0 HETATM 85 C UNK 0 -12.281 0.387 -2.993 0.00 0.00 C+0 HETATM 86 C UNK 0 -12.408 -0.192 -1.731 0.00 0.00 C+0 HETATM 87 C UNK 0 -11.315 -0.383 -0.920 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.470 -0.953 0.332 0.00 0.00 C+0 HETATM 89 C UNK 0 -10.330 -1.105 1.091 0.00 0.00 C+0 HETATM 90 O UNK 0 -10.426 -1.663 2.337 0.00 0.00 O+0 HETATM 91 H UNK 0 -3.837 1.677 3.788 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.348 0.029 4.194 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.861 0.345 3.152 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.611 1.418 2.429 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.208 0.544 0.785 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.677 3.836 2.069 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.598 5.286 1.695 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.085 3.712 2.302 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.554 4.285 0.426 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.344 3.205 -0.410 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.482 5.290 -1.685 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.201 6.269 -0.190 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.225 6.202 -1.327 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.359 4.506 -1.768 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.358 5.019 2.189 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.125 4.066 0.714 0.00 0.00 H+0 HETATM 107 H UNK 0 0.732 6.884 -1.033 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.502 7.840 -0.208 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.942 6.404 -1.295 0.00 0.00 H+0 HETATM 110 H UNK 0 2.389 4.770 2.584 0.00 0.00 H+0 HETATM 111 H UNK 0 0.687 4.267 2.683 0.00 0.00 H+0 HETATM 112 H UNK 0 1.150 3.709 0.059 0.00 0.00 H+0 HETATM 113 H UNK 0 4.111 1.136 1.501 0.00 0.00 H+0 HETATM 114 H UNK 0 4.187 3.273 2.939 0.00 0.00 H+0 HETATM 115 H UNK 0 5.632 2.548 2.270 0.00 0.00 H+0 HETATM 116 H UNK 0 6.103 4.687 1.911 0.00 0.00 H+0 HETATM 117 H UNK 0 4.482 5.266 1.573 0.00 0.00 H+0 HETATM 118 H UNK 0 6.564 4.056 -0.258 0.00 0.00 H+0 HETATM 119 H UNK 0 5.413 5.384 -0.470 0.00 0.00 H+0 HETATM 120 H UNK 0 4.937 3.459 -1.915 0.00 0.00 H+0 HETATM 121 H UNK 0 3.559 3.925 -0.877 0.00 0.00 H+0 HETATM 122 H UNK 0 5.830 -0.047 0.852 0.00 0.00 H+0 HETATM 123 H UNK 0 7.183 -0.011 -1.836 0.00 0.00 H+0 HETATM 124 H UNK 0 12.586 -0.119 2.111 0.00 0.00 H+0 HETATM 125 H UNK 0 15.024 -0.077 1.531 0.00 0.00 H+0 HETATM 126 H UNK 0 15.726 0.014 -0.850 0.00 0.00 H+0 HETATM 127 H UNK 0 13.996 0.067 -2.591 0.00 0.00 H+0 HETATM 128 H UNK 0 11.662 0.067 -3.213 0.00 0.00 H+0 HETATM 129 H UNK 0 9.324 0.075 -3.753 0.00 0.00 H+0 HETATM 130 H UNK 0 5.520 -1.656 -1.679 0.00 0.00 H+0 HETATM 131 H UNK 0 5.698 -3.458 0.064 0.00 0.00 H+0 HETATM 132 H UNK 0 7.133 -2.449 -0.112 0.00 0.00 H+0 HETATM 133 H UNK 0 6.025 -2.218 1.305 0.00 0.00 H+0 HETATM 134 H UNK 0 3.297 -0.857 -1.060 0.00 0.00 H+0 HETATM 135 H UNK 0 1.846 -3.985 0.702 0.00 0.00 H+0 HETATM 136 H UNK 0 2.846 -4.514 2.616 0.00 0.00 H+0 HETATM 137 H UNK 0 4.287 -3.602 2.167 0.00 0.00 H+0 HETATM 138 H UNK 0 5.411 -5.506 1.328 0.00 0.00 H+0 HETATM 139 H UNK 0 4.298 -6.216 2.598 0.00 0.00 H+0 HETATM 140 H UNK 0 4.074 -7.528 0.552 0.00 0.00 H+0 HETATM 141 H UNK 0 2.592 -6.555 0.722 0.00 0.00 H+0 HETATM 142 H UNK 0 5.091 -5.599 -0.735 0.00 0.00 H+0 HETATM 143 H UNK 0 3.719 -6.438 -1.527 0.00 0.00 H+0 HETATM 144 H UNK 0 1.352 -3.372 -3.357 0.00 0.00 H+0 HETATM 145 H UNK 0 1.654 -2.301 -1.997 0.00 0.00 H+0 HETATM 146 H UNK 0 0.275 -5.509 -0.206 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.455 -5.943 -1.838 0.00 0.00 H+0 HETATM 148 H UNK 0 1.285 -5.863 -1.638 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.848 -2.706 -2.955 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.636 -1.509 -2.547 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.982 -0.423 -0.996 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.741 -3.528 -1.164 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.622 -2.588 -0.733 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.937 -2.874 -2.344 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.887 -4.931 -1.255 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.078 -5.085 -1.459 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.637 -5.885 0.655 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.619 -4.441 1.125 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.592 -4.634 0.637 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.429 -4.327 2.161 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.913 -0.894 2.901 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.558 -0.074 0.074 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.947 0.893 -2.980 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.864 1.230 -4.403 0.00 0.00 H+0 HETATM 165 H UNK 0 -13.130 0.549 -3.650 0.00 0.00 H+0 HETATM 166 H UNK 0 -13.383 -0.500 -1.374 0.00 0.00 H+0 HETATM 167 H UNK 0 -12.433 -1.257 0.687 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.308 -1.971 2.717 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 76 94 CONECT 3 2 4 95 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 11 96 CONECT 7 6 8 97 98 CONECT 8 7 9 99 100 CONECT 9 8 10 101 102 CONECT 10 9 11 103 104 CONECT 11 10 12 6 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 105 106 CONECT 15 14 16 17 CONECT 16 15 107 108 109 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 110 111 CONECT 20 19 21 112 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 113 CONECT 24 23 25 114 115 CONECT 25 24 26 116 117 CONECT 26 25 27 118 119 CONECT 27 26 28 120 121 CONECT 28 27 29 23 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 46 122 CONECT 32 31 33 123 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 44 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 124 CONECT 39 38 40 125 CONECT 40 39 41 126 CONECT 41 40 42 127 CONECT 42 41 43 37 CONECT 43 42 44 128 CONECT 44 43 45 35 CONECT 45 44 129 CONECT 46 31 47 48 130 CONECT 47 46 131 132 133 CONECT 48 46 49 134 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 56 135 CONECT 52 51 53 136 137 CONECT 53 52 54 138 139 CONECT 54 53 55 140 141 CONECT 55 54 56 142 143 CONECT 56 55 57 51 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 144 145 CONECT 60 59 61 62 CONECT 61 60 146 147 148 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 149 150 CONECT 65 64 66 151 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 73 152 CONECT 69 68 70 153 154 CONECT 70 69 71 155 156 CONECT 71 70 72 157 158 CONECT 72 71 73 159 160 CONECT 73 72 74 68 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 2 161 CONECT 77 76 78 162 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 89 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 163 CONECT 84 83 85 164 CONECT 85 84 86 165 CONECT 86 85 87 166 CONECT 87 86 88 82 CONECT 88 87 89 167 CONECT 89 88 90 80 CONECT 90 89 168 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 3 CONECT 96 6 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 8 CONECT 101 9 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 14 CONECT 106 14 CONECT 107 16 CONECT 108 16 CONECT 109 16 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 27 CONECT 121 27 CONECT 122 31 CONECT 123 32 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 43 CONECT 129 45 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 59 CONECT 145 59 CONECT 146 61 CONECT 147 61 CONECT 148 61 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 71 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 76 CONECT 162 77 CONECT 163 83 CONECT 164 84 CONECT 165 85 CONECT 166 86 CONECT 167 88 CONECT 168 90 MASTER 0 0 0 0 0 0 0 0 168 0 352 0 END SMILES for NP0011955 (Quinaldopeptin)[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C2=NC3=C([H])C([H])=C([H])C([H])=C3C([H])=C2O[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]1([H])C([H])([H])[H] INCHI for NP0011955 (Quinaldopeptin)InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)/t35-,36-,41+,42+,43+,44+,51-,52-/m1/s1 3D Structure for NP0011955 (Quinaldopeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H78N14O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1243.3900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1242.58219 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-hydroxy-N-[(3R,4R,7S,20S,27R,28R,31S,44S)-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0^{7,12}.0^{20,25}.0^{31,36}]octatetracontan-3-yl]quinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-hydroxy-N-[(3R,4R,7S,20S,27R,28R,31S,44S)-27-(3-hydroxyquinoline-2-amido)-4,15,28,39-tetramethyl-2,6,13,16,19,26,30,37,40,43-decaoxo-1,5,12,15,18,25,29,36,39,42-decaazapentacyclo[42.4.0.0^{7,12}.0^{20,25}.0^{31,36}]octatetracontan-3-yl]quinoline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1NC(=O)[C@@H]2CCCCN2C(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)C2=NC3=CC=CC=C3C=C2O)[C@@H](C)NC(=O)[C@@H]2CCCCN2C(=O)CN(C)C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H]1NC(=O)C1=NC2=CC=CC=C2C=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H78N14O14/c1-35-51(69-59(87)53-45(77)29-37-17-5-7-19-39(37)67-53)61(89)75-27-15-11-21-41(75)55(83)63-31-47(79)72(4)34-50(82)74-26-14-10-24-44(74)58(86)66-36(2)52(70-60(88)54-46(78)30-38-18-6-8-20-40(38)68-54)62(90)76-28-16-12-22-42(76)56(84)64-32-48(80)71(3)33-49(81)73-25-13-9-23-43(73)57(85)65-35/h5-8,17-20,29-30,35-36,41-44,51-52,77-78H,9-16,21-28,31-34H2,1-4H3,(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,69,87)(H,70,88)/t35-,36-,41+,42+,43+,44+,51-,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KIPSHYPQCJYONU-IEWDKCLUSA-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 | NPA015937 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017601 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24603510 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73291890 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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