Showing NP-Card for Pseudomycin B (NP0022581)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:45:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022581 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pseudomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pseudomycin B is also known as PSB CPD. Pseudomycin B is found in Pseudomonas syringae. Pseudomycin B was first documented in 1994 (PMID: 7957970). Based on a literature review very few articles have been published on Pseudomycin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022581 (Pseudomycin B)
Mrv1652307042108093D
170170 0 0 0 0 999 V2000
-7.6318 7.4250 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 6.3233 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1442 5.4848 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.4594 1.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 3.0964 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 2.6215 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 2.0694 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2744 1.3345 -0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3035 2.3072 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 0.6096 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 1.1682 1.7956 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -0.1890 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.4818 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.3696 1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2358 -1.5794 2.0269 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1556 -0.4160 1.8055 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4246 -0.1465 0.4244 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.1016 -2.5919 1.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 -3.1786 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -3.3997 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -3.5590 -0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5116 -5.0765 -0.6754 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4952 -5.6269 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9216 -5.2790 0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8438 -5.8711 1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7633 -7.3053 1.1772 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.7431 -2.9122 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 -3.4131 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -3.4043 -3.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -3.9828 -1.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 -5.1571 -2.8040 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0338 -6.1940 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -6.1700 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -7.1846 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -2.9557 -2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -2.8856 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -2.7891 -2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -2.9034 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 -4.3438 0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3161 -5.2107 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6780 -4.7674 -0.2140 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6084 -2.3397 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 -1.5838 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -2.2559 1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.1925 1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1562 0.6299 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 0.4826 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.3561 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 1.3004 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8036 0.5239 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3961 0.0342 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 1.3657 -0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2539 2.5932 -0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0633 2.1957 1.0237 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2041 1.3484 0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0618 0.8694 1.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1699 0.0070 1.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0339 -0.5342 2.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1558 -1.3998 1.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0256 -0.5886 0.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1141 -1.4475 0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4715 -2.5763 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.5101 1.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8974 1.6973 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 2.4600 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 2.3587 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 3.5642 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8530 3.9160 1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4082 2.9401 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 4.4797 1.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8516 5.9178 0.7926 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 3.2258 -0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 4.0709 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 3.7626 -2.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 5.2710 -1.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4700 6.4574 -1.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4359 6.3967 -3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 7.7408 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 8.5749 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 8.0789 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 5.4286 -1.7619 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 5.6850 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8531 6.1327 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5324 7.0911 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9264 8.0188 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 8.1889 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 6.2462 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 4.8006 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4666 2.5515 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 0.6211 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 2.6827 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 1.7887 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 3.0868 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.5826 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7451 1.6517 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.3911 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 -1.7670 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7215 -2.4740 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 -0.6806 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 0.4669 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9384 -0.7720 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3858 0.8720 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 -2.9960 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -3.2988 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -5.4215 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 -5.4372 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4103 -6.7421 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 -5.2864 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 -4.1979 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2516 -5.7261 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5687 -5.4300 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8711 -5.5834 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6818 -7.6324 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6368 -7.7618 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -1.8710 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -4.2347 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -5.5613 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -4.7243 -3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -7.3392 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.1613 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -2.4119 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -4.2589 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -4.7960 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -6.2148 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -5.4467 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -4.8585 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -5.1162 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -2.6057 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -0.1497 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 1.3173 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 2.1793 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 1.6079 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 -0.3353 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -0.7222 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 1.7457 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5499 0.7456 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 3.2546 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 3.1264 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5043 3.1845 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4523 1.8619 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8702 1.9417 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9385 0.4335 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 1.7522 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5442 0.2448 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6974 -0.8108 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 0.6537 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4695 -1.1804 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5055 0.2805 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7352 -1.7857 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6610 -2.2282 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4280 -0.2290 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4271 0.2869 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7519 -0.8463 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 -1.8584 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4044 -2.3732 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9588 -2.6611 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6460 -3.5080 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.6959 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.1437 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 4.5141 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 4.7772 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 2.6915 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 4.8405 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 3.7597 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 2.1630 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 5.3657 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 6.4304 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 7.2156 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 8.6856 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 5.3255 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
7 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
16 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 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
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
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55 56 1 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
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76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
75 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 3 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
4 88 1 0 0 0 0
7 89 1 6 0 0 0
8 90 1 6 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
14 96 1 6 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 0 0 0 0
21104 1 6 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 0 0 0 0
30116 1 1 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
38121 1 1 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
45129 1 1 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 6 0 0 0
51134 1 0 0 0 0
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52136 1 0 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
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55141 1 0 0 0 0
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60151 1 0 0 0 0
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62155 1 0 0 0 0
62156 1 0 0 0 0
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63158 1 0 0 0 0
63159 1 0 0 0 0
67160 1 6 0 0 0
68161 1 6 0 0 0
69162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
72165 1 0 0 0 0
75166 1 1 0 0 0
76167 1 1 0 0 0
77168 1 0 0 0 0
80169 1 0 0 0 0
81170 1 0 0 0 0
M END
3D MOL for NP0022581 (Pseudomycin B)
RDKit 3D
170170 0 0 0 0 0 0 0 0999 V2000
-7.6318 7.4250 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 6.3233 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1442 5.4848 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.4594 1.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 3.0964 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 2.6215 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 2.0694 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2744 1.3345 -0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3035 2.3072 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 0.6096 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 1.1682 1.7956 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -0.1890 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.4818 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.3696 1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2358 -1.5794 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1556 -0.4160 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4246 -0.1465 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1016 -2.5919 1.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 -3.1786 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -3.3997 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -3.5590 -0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5116 -5.0765 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 -5.6269 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9216 -5.2790 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8438 -5.8711 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7633 -7.3053 1.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 -2.9122 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 -3.4131 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -3.4043 -3.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -3.9828 -1.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 -5.1571 -2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 -6.1940 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -6.1700 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -7.1846 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -2.9557 -2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -2.8856 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -2.7891 -2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -2.9034 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 -4.3438 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -5.2107 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -4.7674 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -2.3397 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 -1.5838 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -2.2559 1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.1925 1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1562 0.6299 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 0.4826 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.3561 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 1.3004 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8036 0.5239 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3961 0.0342 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 1.3657 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2539 2.5932 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0633 2.1957 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2041 1.3484 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0618 0.8694 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1699 0.0070 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0339 -0.5342 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1558 -1.3998 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0256 -0.5886 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1141 -1.4475 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4715 -2.5763 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.5101 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 1.6973 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 2.4600 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 2.3587 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 3.5642 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8530 3.9160 1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4082 2.9401 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 4.4797 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 5.9178 0.7926 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 3.2258 -0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 4.0709 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 3.7626 -2.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 5.2710 -1.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4700 6.4574 -1.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4359 6.3967 -3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 7.7408 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 8.5749 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 8.0789 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 5.4286 -1.7619 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 5.6850 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8531 6.1327 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5324 7.0911 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9264 8.0188 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 8.1889 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 6.2462 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 4.8006 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4666 2.5515 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 0.6211 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 2.6827 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 1.7887 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 3.0868 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.5826 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7451 1.6517 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.3911 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 -1.7670 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7215 -2.4740 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 -0.6806 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 0.4669 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9384 -0.7720 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3858 0.8720 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 -2.9960 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -3.2988 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -5.4215 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 -5.4372 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4103 -6.7421 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 -5.2864 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 -4.1979 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2516 -5.7261 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5687 -5.4300 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8711 -5.5834 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6818 -7.6324 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6368 -7.7618 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -1.8710 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -4.2347 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -5.5613 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -4.7243 -3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -7.3392 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.1613 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -2.4119 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -4.2589 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -4.7960 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -6.2148 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -5.4467 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -4.8585 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -5.1162 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -2.6057 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -0.1497 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 1.3173 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 2.1793 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 1.6079 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 -0.3353 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -0.7222 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 1.7457 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5499 0.7456 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 3.2546 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 3.1264 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5043 3.1845 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4523 1.8619 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8702 1.9417 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9385 0.4335 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 1.7522 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5442 0.2448 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6974 -0.8108 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 0.6537 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4695 -1.1804 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5055 0.2805 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7352 -1.7857 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6610 -2.2282 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4280 -0.2290 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4271 0.2869 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7519 -0.8463 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 -1.8584 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4044 -2.3732 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9588 -2.6611 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6460 -3.5080 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.6959 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.1437 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 4.5141 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 4.7772 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 2.6915 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 4.8405 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 3.7597 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 2.1630 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 5.3657 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 6.4304 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 7.2156 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 8.6856 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 5.3255 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
7 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
14 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 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 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
45 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
67 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 2 0
78 80 1 0
75 81 1 0
81 82 1 0
82 83 2 0
82 3 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
4 88 1 0
7 89 1 6
8 90 1 6
9 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
11 95 1 0
14 96 1 6
15 97 1 0
15 98 1 0
16 99 1 0
16100 1 0
17101 1 0
17102 1 0
18103 1 0
21104 1 6
22105 1 0
22106 1 0
23107 1 0
23108 1 0
24109 1 0
24110 1 0
25111 1 0
25112 1 0
26113 1 0
26114 1 0
27115 1 0
30116 1 1
31117 1 0
31118 1 0
34119 1 0
35120 1 0
38121 1 1
39122 1 0
39123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
42128 1 0
45129 1 1
46130 1 0
49131 1 0
49132 1 0
50133 1 6
51134 1 0
52135 1 0
52136 1 0
53137 1 0
53138 1 0
54139 1 0
54140 1 0
55141 1 0
55142 1 0
56143 1 0
56144 1 0
57145 1 0
57146 1 0
58147 1 0
58148 1 0
59149 1 0
59150 1 0
60151 1 0
60152 1 0
61153 1 0
61154 1 0
62155 1 0
62156 1 0
62157 1 0
63158 1 0
63159 1 0
67160 1 6
68161 1 6
69162 1 0
70163 1 0
70164 1 0
72165 1 0
75166 1 1
76167 1 1
77168 1 0
80169 1 0
81170 1 0
M END
3D SDF for NP0022581 (Pseudomycin B)
Mrv1652307042108093D
170170 0 0 0 0 999 V2000
-7.6318 7.4250 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 6.3233 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1442 5.4848 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.4594 1.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 3.0964 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 2.6215 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 2.0694 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2744 1.3345 -0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3035 2.3072 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 0.6096 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 1.1682 1.7956 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -0.1890 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.4818 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.3696 1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2358 -1.5794 2.0269 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1556 -0.4160 1.8055 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4246 -0.1465 0.4244 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.1016 -2.5919 1.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 -3.1786 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -3.3997 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -3.5590 -0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5116 -5.0765 -0.6754 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4952 -5.6269 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9216 -5.2790 0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8438 -5.8711 1.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7633 -7.3053 1.1772 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.7431 -2.9122 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 -3.4131 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -3.4043 -3.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -3.9828 -1.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 -5.1571 -2.8040 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0338 -6.1940 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -6.1700 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -7.1846 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -2.9557 -2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -2.8856 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -2.7891 -2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -2.9034 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 -4.3438 0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3161 -5.2107 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6780 -4.7674 -0.2140 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6084 -2.3397 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 -1.5838 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -2.2559 1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.1925 1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1562 0.6299 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 0.4826 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.3561 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 1.3004 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8036 0.5239 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3961 0.0342 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 1.3657 -0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2539 2.5932 -0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0633 2.1957 1.0237 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2041 1.3484 0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0618 0.8694 1.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1699 0.0070 1.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0339 -0.5342 2.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1558 -1.3998 1.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0256 -0.5886 0.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1141 -1.4475 0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4715 -2.5763 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.5101 1.2748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8974 1.6973 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 2.4600 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 2.3587 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 3.5642 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8530 3.9160 1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4082 2.9401 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 4.4797 1.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8516 5.9178 0.7926 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 3.2258 -0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 4.0709 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 3.7626 -2.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 5.2710 -1.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4700 6.4574 -1.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4359 6.3967 -3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 7.7408 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 8.5749 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 8.0789 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 5.4286 -1.7619 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 5.6850 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8531 6.1327 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5324 7.0911 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9264 8.0188 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 8.1889 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 6.2462 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 4.8006 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4666 2.5515 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 0.6211 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 2.6827 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 1.7887 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 3.0868 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.5826 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7451 1.6517 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.3911 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 -1.7670 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7215 -2.4740 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 -0.6806 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 0.4669 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9384 -0.7720 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3858 0.8720 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 -2.9960 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -3.2988 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -5.4215 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 -5.4372 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4103 -6.7421 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 -5.2864 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 -4.1979 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2516 -5.7261 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5687 -5.4300 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8711 -5.5834 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6818 -7.6324 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6368 -7.7618 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -1.8710 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -4.2347 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -5.5613 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -4.7243 -3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -7.3392 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.1613 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -2.4119 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -4.2589 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -4.7960 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -6.2148 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -5.4467 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -4.8585 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -5.1162 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -2.6057 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -0.1497 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 1.3173 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 2.1793 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 1.6079 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 -0.3353 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -0.7222 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 1.7457 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5499 0.7456 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 3.2546 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 3.1264 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5043 3.1845 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4523 1.8619 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8702 1.9417 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9385 0.4335 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 1.7522 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5442 0.2448 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6974 -0.8108 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 0.6537 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4695 -1.1804 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5055 0.2805 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7352 -1.7857 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6610 -2.2282 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4280 -0.2290 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4271 0.2869 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7519 -0.8463 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 -1.8584 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4044 -2.3732 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9588 -2.6611 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6460 -3.5080 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.6959 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.1437 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 4.5141 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 4.7772 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 2.6915 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 4.8405 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 3.7597 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 2.1630 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 5.3657 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 6.4304 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 7.2156 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 8.6856 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 5.3255 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
7 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
16 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 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
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 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 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
75 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 3 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
4 88 1 0 0 0 0
7 89 1 6 0 0 0
8 90 1 6 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
11 95 1 0 0 0 0
14 96 1 6 0 0 0
15 97 1 0 0 0 0
15 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
18103 1 0 0 0 0
21104 1 6 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
23107 1 0 0 0 0
23108 1 0 0 0 0
24109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
27115 1 0 0 0 0
30116 1 1 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
38121 1 1 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
45129 1 1 0 0 0
46130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
50133 1 6 0 0 0
51134 1 0 0 0 0
52135 1 0 0 0 0
52136 1 0 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
54139 1 0 0 0 0
54140 1 0 0 0 0
55141 1 0 0 0 0
55142 1 0 0 0 0
56143 1 0 0 0 0
56144 1 0 0 0 0
57145 1 0 0 0 0
57146 1 0 0 0 0
58147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
62155 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
63158 1 0 0 0 0
63159 1 0 0 0 0
67160 1 6 0 0 0
68161 1 6 0 0 0
69162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
72165 1 0 0 0 0
75166 1 1 0 0 0
76167 1 1 0 0 0
77168 1 0 0 0 0
80169 1 0 0 0 0
81170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022581
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])Cl)C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H87ClN12O19/c1-4-6-7-8-9-10-11-12-13-16-28(66)23-36(68)56-34-26-83-51(82)39(35(67)25-52)63-49(79)40(41(71)50(80)81)64-42(72)29(5-2)57-48(78)38(27(3)65)62-45(75)32(19-22-55)59-43(73)30(17-14-15-20-53)58-46(76)33(24-37(69)70)61-44(74)31(18-21-54)60-47(34)77/h5,27-28,30-35,38-41,65-67,71H,4,6-26,53-55H2,1-3H3,(H,56,68)(H,57,78)(H,58,76)(H,59,73)(H,60,77)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,69,70)(H,80,81)/b29-5+/t27-,28-,30+,31-,32+,33-,34+,35+,38-,39+,40-,41-/m1/s1
> <INCHI_KEY>
NYRWZRIVFVWNTD-IMUCOVGGSA-N
> <FORMULA>
C51H87ClN12O19
> <MOLECULAR_WEIGHT>
1207.77
> <EXACT_MASS>
1206.5898963
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
123.71217411828749
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(3S,6R,9E,12R,15S,18S,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[(3R)-3-hydroxytetradecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-3.14
> <JCHEM_LOGP>
-10.968314251013929
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.7829015672024098
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.05346765497098
> <JCHEM_PKA_STRONGEST_BASIC>
10.322279827531107
> <JCHEM_POLAR_SURFACE_AREA>
521.78
> <JCHEM_REFRACTIVITY>
292.5918000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(3S,6R,9E,12R,15S,18S,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[(3R)-3-hydroxytetradecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022581 (Pseudomycin B)
RDKit 3D
170170 0 0 0 0 0 0 0 0999 V2000
-7.6318 7.4250 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 6.3233 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1442 5.4848 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 4.4594 1.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 3.0964 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 2.6215 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4644 2.0694 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2744 1.3345 -0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3035 2.3072 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 0.6096 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4707 1.1682 1.7956 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -0.1890 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.4818 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8762 -1.3696 1.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2358 -1.5794 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1556 -0.4160 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4246 -0.1465 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1016 -2.5919 1.6703 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 -3.1786 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -3.3997 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -3.5590 -0.6282 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5116 -5.0765 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 -5.6269 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9216 -5.2790 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8438 -5.8711 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7633 -7.3053 1.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 -2.9122 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 -3.4131 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -3.4043 -3.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -3.9828 -1.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0027 -5.1571 -2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 -6.1940 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -6.1700 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 -7.1846 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 -2.9557 -2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -2.8856 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -2.7891 -2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -2.9034 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 -4.3438 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -5.2107 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -4.7674 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -2.3397 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 -1.5838 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -2.2559 1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.1925 1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1562 0.6299 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 0.4826 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.3561 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 1.3004 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8036 0.5239 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3961 0.0342 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 1.3657 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2539 2.5932 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0633 2.1957 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2041 1.3484 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0618 0.8694 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1699 0.0070 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0339 -0.5342 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1558 -1.3998 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0256 -0.5886 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1141 -1.4475 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4715 -2.5763 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 0.5101 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 1.6973 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 2.4600 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 2.3587 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 3.5642 -0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8530 3.9160 1.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4082 2.9401 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 4.4797 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 5.9178 0.7926 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 3.2258 -0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 4.0709 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 3.7626 -2.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 5.2710 -1.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4700 6.4574 -1.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4359 6.3967 -3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 7.7408 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 8.5749 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 8.0789 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 5.4286 -1.7619 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8841 5.6850 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8531 6.1327 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5324 7.0911 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9264 8.0188 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0286 8.1889 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 6.2462 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 4.8006 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4666 2.5515 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 0.6211 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 2.6827 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5823 1.7887 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 3.0868 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.5826 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7451 1.6517 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -1.3911 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1028 -1.7670 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7215 -2.4740 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1314 -0.6806 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 0.4669 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9384 -0.7720 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3858 0.8720 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2588 -2.9960 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 -3.2988 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5070 -5.4215 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 -5.4372 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4103 -6.7421 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 -5.2864 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 -4.1979 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2516 -5.7261 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5687 -5.4300 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8711 -5.5834 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6818 -7.6324 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6368 -7.7618 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -1.8710 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -4.2347 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 -5.5613 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -4.7243 -3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -7.3392 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.1613 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 -2.4119 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -4.2589 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -4.7960 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 -6.2148 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -5.4467 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -4.8585 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -5.1162 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -2.6057 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -0.1497 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 1.3173 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 2.1793 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 1.6079 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 -0.3353 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0089 -0.7222 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1471 1.7457 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5499 0.7456 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 3.2546 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 3.1264 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5043 3.1845 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4523 1.8619 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8702 1.9417 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9385 0.4335 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5358 1.7522 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5442 0.2448 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6974 -0.8108 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7617 0.6537 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4695 -1.1804 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5055 0.2805 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7352 -1.7857 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6610 -2.2282 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4280 -0.2290 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4271 0.2869 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7519 -0.8463 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7515 -1.8584 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4044 -2.3732 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9588 -2.6611 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6460 -3.5080 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 0.6959 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.1437 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 4.5141 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 4.7772 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 2.6915 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 4.8405 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 3.7597 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 2.1630 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 5.3657 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 6.4304 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 7.2156 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 8.6856 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 5.3255 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
7 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
14 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 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 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
45 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
67 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 2 0
78 80 1 0
75 81 1 0
81 82 1 0
82 83 2 0
82 3 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
4 88 1 0
7 89 1 6
8 90 1 6
9 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
11 95 1 0
14 96 1 6
15 97 1 0
15 98 1 0
16 99 1 0
16100 1 0
17101 1 0
17102 1 0
18103 1 0
21104 1 6
22105 1 0
22106 1 0
23107 1 0
23108 1 0
24109 1 0
24110 1 0
25111 1 0
25112 1 0
26113 1 0
26114 1 0
27115 1 0
30116 1 1
31117 1 0
31118 1 0
34119 1 0
35120 1 0
38121 1 1
39122 1 0
39123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
42128 1 0
45129 1 1
46130 1 0
49131 1 0
49132 1 0
50133 1 6
51134 1 0
52135 1 0
52136 1 0
53137 1 0
53138 1 0
54139 1 0
54140 1 0
55141 1 0
55142 1 0
56143 1 0
56144 1 0
57145 1 0
57146 1 0
58147 1 0
58148 1 0
59149 1 0
59150 1 0
60151 1 0
60152 1 0
61153 1 0
61154 1 0
62155 1 0
62156 1 0
62157 1 0
63158 1 0
63159 1 0
67160 1 6
68161 1 6
69162 1 0
70163 1 0
70164 1 0
72165 1 0
75166 1 1
76167 1 1
77168 1 0
80169 1 0
81170 1 0
M END
PDB for NP0022581 (Pseudomycin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -7.632 7.425 0.252 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.977 6.323 1.003 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.144 5.485 0.354 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.561 4.459 1.134 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.395 3.096 0.899 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.216 2.622 0.860 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.464 2.069 0.683 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.274 1.335 -0.603 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.303 2.307 -1.797 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.072 0.610 -0.626 0.00 0.00 O+0 HETATM 11 N UNK 0 -6.471 1.168 1.796 0.00 0.00 N+0 HETATM 12 C UNK 0 -6.162 -0.189 1.910 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.083 -0.482 2.587 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.876 -1.370 1.383 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.236 -1.579 2.027 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.156 -0.416 1.806 0.00 0.00 C+0 HETATM 17 N UNK 0 -9.425 -0.147 0.424 0.00 0.00 N+0 HETATM 18 N UNK 0 -6.102 -2.592 1.670 0.00 0.00 N+0 HETATM 19 C UNK 0 -5.212 -3.179 0.768 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.015 -3.400 1.183 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.571 -3.559 -0.628 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.512 -5.077 -0.675 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.495 -5.627 0.322 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.922 -5.279 0.060 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.844 -5.871 1.112 0.00 0.00 C+0 HETATM 26 N UNK 0 -8.763 -7.305 1.177 0.00 0.00 N+0 HETATM 27 N UNK 0 -4.743 -2.912 -1.607 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.703 -3.413 -2.389 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.827 -3.404 -3.669 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.401 -3.983 -1.923 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.003 -5.157 -2.804 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.034 -6.194 -2.738 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.976 -6.170 -3.580 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.006 -7.185 -1.797 0.00 0.00 O+0 HETATM 35 N UNK 0 -1.394 -2.956 -2.109 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.102 -2.886 -1.562 0.00 0.00 C+0 HETATM 37 O UNK 0 0.846 -2.789 -2.448 0.00 0.00 O+0 HETATM 38 C UNK 0 0.276 -2.903 -0.130 0.00 0.00 C+0 HETATM 39 C UNK 0 0.331 -4.344 0.402 0.00 0.00 C+0 HETATM 40 C UNK 0 1.316 -5.211 -0.304 0.00 0.00 C+0 HETATM 41 N UNK 0 2.678 -4.767 -0.214 0.00 0.00 N+0 HETATM 42 N UNK 0 1.608 -2.340 -0.032 0.00 0.00 N+0 HETATM 43 C UNK 0 2.254 -1.584 0.933 0.00 0.00 C+0 HETATM 44 O UNK 0 3.146 -2.256 1.611 0.00 0.00 O+0 HETATM 45 C UNK 0 2.165 -0.193 1.363 0.00 0.00 C+0 HETATM 46 N UNK 0 3.156 0.630 0.633 0.00 0.00 N+0 HETATM 47 C UNK 0 4.527 0.483 0.907 0.00 0.00 C+0 HETATM 48 O UNK 0 4.926 -0.356 1.758 0.00 0.00 O+0 HETATM 49 C UNK 0 5.544 1.300 0.196 0.00 0.00 C+0 HETATM 50 C UNK 0 6.804 0.524 -0.121 0.00 0.00 C+0 HETATM 51 O UNK 0 7.396 0.034 1.033 0.00 0.00 O+0 HETATM 52 C UNK 0 7.757 1.366 -0.935 0.00 0.00 C+0 HETATM 53 C UNK 0 8.254 2.593 -0.222 0.00 0.00 C+0 HETATM 54 C UNK 0 9.063 2.196 1.024 0.00 0.00 C+0 HETATM 55 C UNK 0 10.204 1.348 0.603 0.00 0.00 C+0 HETATM 56 C UNK 0 11.062 0.869 1.756 0.00 0.00 C+0 HETATM 57 C UNK 0 12.170 0.007 1.107 0.00 0.00 C+0 HETATM 58 C UNK 0 13.034 -0.534 2.188 0.00 0.00 C+0 HETATM 59 C UNK 0 14.156 -1.400 1.614 0.00 0.00 C+0 HETATM 60 C UNK 0 15.026 -0.589 0.695 0.00 0.00 C+0 HETATM 61 C UNK 0 16.114 -1.448 0.123 0.00 0.00 C+0 HETATM 62 C UNK 0 15.472 -2.576 -0.670 0.00 0.00 C+0 HETATM 63 C UNK 0 0.862 0.510 1.275 0.00 0.00 C+0 HETATM 64 O UNK 0 0.897 1.697 0.603 0.00 0.00 O+0 HETATM 65 C UNK 0 0.428 2.460 -0.342 0.00 0.00 C+0 HETATM 66 O UNK 0 0.822 2.359 -1.569 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.609 3.564 -0.213 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.853 3.916 1.223 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.408 2.940 1.993 0.00 0.00 O+0 HETATM 70 C UNK 0 0.459 4.480 1.767 0.00 0.00 C+0 HETATM 71 Cl UNK 0 0.852 5.918 0.793 0.00 0.00 Cl+0 HETATM 72 N UNK 0 -1.785 3.226 -0.967 0.00 0.00 N+0 HETATM 73 C UNK 0 -2.664 4.071 -1.659 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.911 3.763 -2.888 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.353 5.271 -1.183 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.470 6.457 -1.621 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.436 6.397 -3.016 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.139 7.741 -1.285 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.555 8.575 -2.127 0.00 0.00 O+0 HETATM 80 O UNK 0 -3.338 8.079 0.067 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.687 5.429 -1.762 0.00 0.00 N+0 HETATM 82 C UNK 0 -5.884 5.685 -1.089 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.853 6.133 -1.756 0.00 0.00 O+0 HETATM 84 H UNK 0 -8.532 7.091 -0.301 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.926 8.019 -0.376 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.029 8.189 0.975 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.202 6.246 2.055 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.173 4.801 2.085 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.467 2.551 0.627 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.084 0.621 -0.832 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.272 2.683 -1.929 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.582 1.789 -2.738 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.064 3.087 -1.645 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.775 0.583 -1.589 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.745 1.652 2.726 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.000 -1.391 0.285 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.103 -1.767 3.104 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.722 -2.474 1.589 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.131 -0.681 2.281 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.759 0.467 2.315 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.938 -0.772 -0.226 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.386 0.872 0.173 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.259 -2.996 2.640 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.651 -3.299 -0.825 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.507 -5.422 -0.378 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.781 -5.437 -1.694 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.410 -6.742 0.401 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.234 -5.286 1.374 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.137 -4.198 0.051 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.252 -5.726 -0.911 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.569 -5.430 2.082 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.871 -5.583 0.798 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.682 -7.632 1.589 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.637 -7.762 0.270 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.987 -1.871 -1.753 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.440 -4.235 -0.866 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.006 -5.561 -2.547 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.926 -4.724 -3.844 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.230 -7.339 -1.204 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.709 -2.161 -2.775 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.470 -2.412 0.519 0.00 0.00 H+0 HETATM 122 H UNK 0 0.692 -4.259 1.476 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.661 -4.796 0.493 0.00 0.00 H+0 HETATM 124 H UNK 0 1.268 -6.215 0.214 0.00 0.00 H+0 HETATM 125 H UNK 0 1.038 -5.447 -1.354 0.00 0.00 H+0 HETATM 126 H UNK 0 3.073 -4.859 0.750 0.00 0.00 H+0 HETATM 127 H UNK 0 3.288 -5.116 -0.961 0.00 0.00 H+0 HETATM 128 H UNK 0 2.188 -2.606 -0.926 0.00 0.00 H+0 HETATM 129 H UNK 0 2.528 -0.150 2.419 0.00 0.00 H+0 HETATM 130 H UNK 0 2.868 1.317 -0.084 0.00 0.00 H+0 HETATM 131 H UNK 0 5.809 2.179 0.800 0.00 0.00 H+0 HETATM 132 H UNK 0 5.066 1.608 -0.780 0.00 0.00 H+0 HETATM 133 H UNK 0 6.529 -0.335 -0.756 0.00 0.00 H+0 HETATM 134 H UNK 0 8.009 -0.722 0.898 0.00 0.00 H+0 HETATM 135 H UNK 0 7.147 1.746 -1.796 0.00 0.00 H+0 HETATM 136 H UNK 0 8.550 0.746 -1.325 0.00 0.00 H+0 HETATM 137 H UNK 0 7.438 3.255 0.062 0.00 0.00 H+0 HETATM 138 H UNK 0 8.949 3.126 -0.890 0.00 0.00 H+0 HETATM 139 H UNK 0 9.504 3.184 1.355 0.00 0.00 H+0 HETATM 140 H UNK 0 8.452 1.862 1.848 0.00 0.00 H+0 HETATM 141 H UNK 0 10.870 1.942 -0.062 0.00 0.00 H+0 HETATM 142 H UNK 0 9.938 0.434 0.029 0.00 0.00 H+0 HETATM 143 H UNK 0 11.536 1.752 2.230 0.00 0.00 H+0 HETATM 144 H UNK 0 10.544 0.245 2.482 0.00 0.00 H+0 HETATM 145 H UNK 0 11.697 -0.811 0.537 0.00 0.00 H+0 HETATM 146 H UNK 0 12.762 0.654 0.423 0.00 0.00 H+0 HETATM 147 H UNK 0 12.470 -1.180 2.886 0.00 0.00 H+0 HETATM 148 H UNK 0 13.505 0.281 2.768 0.00 0.00 H+0 HETATM 149 H UNK 0 14.735 -1.786 2.458 0.00 0.00 H+0 HETATM 150 H UNK 0 13.661 -2.228 1.056 0.00 0.00 H+0 HETATM 151 H UNK 0 14.428 -0.229 -0.191 0.00 0.00 H+0 HETATM 152 H UNK 0 15.427 0.287 1.214 0.00 0.00 H+0 HETATM 153 H UNK 0 16.752 -0.846 -0.538 0.00 0.00 H+0 HETATM 154 H UNK 0 16.752 -1.858 0.959 0.00 0.00 H+0 HETATM 155 H UNK 0 14.404 -2.373 -0.831 0.00 0.00 H+0 HETATM 156 H UNK 0 15.959 -2.661 -1.675 0.00 0.00 H+0 HETATM 157 H UNK 0 15.646 -3.508 -0.096 0.00 0.00 H+0 HETATM 158 H UNK 0 0.474 0.696 2.331 0.00 0.00 H+0 HETATM 159 H UNK 0 0.074 -0.144 0.827 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.170 4.514 -0.649 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.559 4.777 1.237 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.894 2.692 2.778 0.00 0.00 H+0 HETATM 163 H UNK 0 0.319 4.840 2.811 0.00 0.00 H+0 HETATM 164 H UNK 0 1.260 3.760 1.620 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.988 2.163 -0.963 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.475 5.366 -0.101 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.495 6.430 -1.154 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.018 7.216 -3.353 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.610 8.686 0.466 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.678 5.325 -2.807 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 CONECT 3 2 4 82 CONECT 4 3 5 88 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 89 CONECT 8 7 9 10 90 CONECT 9 8 91 92 93 CONECT 10 8 94 CONECT 11 7 12 95 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 18 96 CONECT 15 14 16 97 98 CONECT 16 15 17 99 100 CONECT 17 16 101 102 CONECT 18 14 19 103 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 27 104 CONECT 22 21 23 105 106 CONECT 23 22 24 107 108 CONECT 24 23 25 109 110 CONECT 25 24 26 111 112 CONECT 26 25 113 114 CONECT 27 21 28 115 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 116 CONECT 31 30 32 117 118 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 119 CONECT 35 30 36 120 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 121 CONECT 39 38 40 122 123 CONECT 40 39 41 124 125 CONECT 41 40 126 127 CONECT 42 38 43 128 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 63 129 CONECT 46 45 47 130 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 131 132 CONECT 50 49 51 52 133 CONECT 51 50 134 CONECT 52 50 53 135 136 CONECT 53 52 54 137 138 CONECT 54 53 55 139 140 CONECT 55 54 56 141 142 CONECT 56 55 57 143 144 CONECT 57 56 58 145 146 CONECT 58 57 59 147 148 CONECT 59 58 60 149 150 CONECT 60 59 61 151 152 CONECT 61 60 62 153 154 CONECT 62 61 155 156 157 CONECT 63 45 64 158 159 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 160 CONECT 68 67 69 70 161 CONECT 69 68 162 CONECT 70 68 71 163 164 CONECT 71 70 CONECT 72 67 73 165 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 81 166 CONECT 76 75 77 78 167 CONECT 77 76 168 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 169 CONECT 81 75 82 170 CONECT 82 81 83 3 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 4 CONECT 89 7 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 16 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 18 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 24 CONECT 110 24 CONECT 111 25 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 30 CONECT 117 31 CONECT 118 31 CONECT 119 34 CONECT 120 35 CONECT 121 38 CONECT 122 39 CONECT 123 39 CONECT 124 40 CONECT 125 40 CONECT 126 41 CONECT 127 41 CONECT 128 42 CONECT 129 45 CONECT 130 46 CONECT 131 49 CONECT 132 49 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 52 CONECT 137 53 CONECT 138 53 CONECT 139 54 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 56 CONECT 144 56 CONECT 145 57 CONECT 146 57 CONECT 147 58 CONECT 148 58 CONECT 149 59 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 61 CONECT 155 62 CONECT 156 62 CONECT 157 62 CONECT 158 63 CONECT 159 63 CONECT 160 67 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 70 CONECT 165 72 CONECT 166 75 CONECT 167 76 CONECT 168 77 CONECT 169 80 CONECT 170 81 MASTER 0 0 0 0 0 0 0 0 170 0 340 0 END SMILES for NP0022581 (Pseudomycin B)[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])Cl)C([H])([H])C([H])([H])N([H])[H] INCHI for NP0022581 (Pseudomycin B)InChI=1S/C51H87ClN12O19/c1-4-6-7-8-9-10-11-12-13-16-28(66)23-36(68)56-34-26-83-51(82)39(35(67)25-52)63-49(79)40(41(71)50(80)81)64-42(72)29(5-2)57-48(78)38(27(3)65)62-45(75)32(19-22-55)59-43(73)30(17-14-15-20-53)58-46(76)33(24-37(69)70)61-44(74)31(18-21-54)60-47(34)77/h5,27-28,30-35,38-41,65-67,71H,4,6-26,53-55H2,1-3H3,(H,56,68)(H,57,78)(H,58,76)(H,59,73)(H,60,77)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,69,70)(H,80,81)/b29-5+/t27-,28-,30+,31-,32+,33-,34+,35+,38-,39+,40-,41-/m1/s1 3D Structure for NP0022581 (Pseudomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H87ClN12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1207.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1206.58990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(3S,6R,9E,12R,15S,18S,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[(3R)-3-hydroxytetradecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (R)-[(3S,6R,9E,12R,15S,18S,21R,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1R)-1-hydroxyethyl]-27-[(3R)-3-hydroxytetradecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(O)CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)\C(NC(=O)C(NC(=O)C(CCN)NC(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O)C(C)O)=C/C)C(O)C(O)=O)C(O)CCl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H87ClN12O19/c1-4-6-7-8-9-10-11-12-13-16-28(66)23-36(68)56-34-26-83-51(82)39(35(67)25-52)63-49(79)40(41(71)50(80)81)64-42(72)29(5-2)57-48(78)38(27(3)65)62-45(75)32(19-22-55)59-43(73)30(17-14-15-20-53)58-46(76)33(24-37(69)70)61-44(74)31(18-21-54)60-47(34)77/h5,27-28,30-35,38-41,65-67,71H,4,6-26,53-55H2,1-3H3,(H,56,68)(H,57,78)(H,58,76)(H,59,73)(H,60,77)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,69,70)(H,80,81)/b29-5+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NYRWZRIVFVWNTD-IMUCOVGGSA-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 | NPA005166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444487 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584535 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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