Showing NP-Card for Quinaldopeptin (NP0011955)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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. Quinaldopeptin 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
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-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
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-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
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2 3 1 0 0 0 0
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76 2 1 0 0 0 0
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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
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1 93 1 0 0 0 0
2 94 1 1 0 0 0
3 95 1 0 0 0 0
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8100 1 0 0 0 0
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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
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20112 1 0 0 0 0
23113 1 1 0 0 0
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26118 1 0 0 0 0
26119 1 0 0 0 0
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27121 1 0 0 0 0
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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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