Showing NP-Card for Octaminomycin A (NP0016031)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:07:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Octaminomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Octaminomycin A is found in Streptomyces. Based on a literature review very few articles have been published on N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-8,17,20,23-tetrahydroxy-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,14,27-tetraoxo-15-(propan-2-yl)-26-oxa-1,4,7,13,16,19,22-heptaazatricyclo[26.3.0.0⁹,¹³]Hentriaconta-7,16,19,22-tetraen-24-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016031 (Octaminomycin A)
Mrv1652307042107133D
148152 0 0 0 0 999 V2000
6.2429 6.5983 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 6.6708 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1528 5.4822 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 4.7752 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 5.0453 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 4.1355 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1992 2.6799 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.9964 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 1.9852 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 1.6657 -0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4981 1.1479 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4434 2.0393 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 2.8862 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2085 3.6995 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 3.7030 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 2.8822 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 2.0674 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 0.7174 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.3160 -2.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.6525 -1.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -1.5678 -0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5058 -2.4041 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6486 -3.3270 -1.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0039 -4.0477 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -2.5623 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -2.2994 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.4469 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -3.6161 -0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -4.7946 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0047 -4.8057 1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0033 -6.1628 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.7011 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -5.2583 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -5.5839 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -5.3985 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -6.5293 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0907 -6.3711 -0.9173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9801 -4.8913 -1.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5146 -4.3020 0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6205 -4.0024 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -4.3591 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -3.3961 0.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -2.1131 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5106 -1.9296 -0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1304 -3.0446 -0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5740 -3.1510 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6168 -2.6719 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.0273 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -1.1039 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 0.0148 1.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 0.1821 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 0.9444 1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1666 1.9465 2.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2546 2.9106 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 2.5579 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 3.4594 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 4.7122 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3583 5.6490 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 5.0586 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.1734 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 1.6213 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 1.8674 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 2.0402 -0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 2.4796 -2.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1286 2.2190 -2.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5534 1.4681 -1.3769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2698 2.1468 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8212 3.5857 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 4.4046 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.8261 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 4.4155 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8169 4.3217 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 5.6566 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 7.3953 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 6.7400 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 7.5513 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 6.9135 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 5.8945 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 4.3251 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 1.5448 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.6263 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 0.2731 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 0.7769 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1963 2.9153 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8375 4.3413 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0800 4.3504 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6780 2.9024 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 1.4474 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.1438 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.9786 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -2.8423 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -1.6638 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -4.0126 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 -3.3625 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.3801 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.9300 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -1.5214 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -2.6294 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -2.9738 -3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -3.8476 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -5.6421 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -4.8643 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -6.6137 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -6.9204 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -6.0579 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -3.3834 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -2.8627 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -4.0956 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -7.5138 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -6.4223 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -6.9257 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -6.7317 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -4.5479 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -4.6614 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 -3.3862 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 -3.9060 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.2236 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 -1.9378 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -0.9848 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 -4.0237 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -4.1757 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -2.4416 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 -3.0946 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0411 -3.3409 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0789 -2.7512 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 -1.6209 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -0.2291 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 1.2260 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 -0.3768 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 0.3971 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 2.5951 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 1.4167 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 1.5642 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6267 3.1602 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6609 6.2971 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 6.0494 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 4.4479 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 1.8743 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 3.5245 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 1.6609 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 3.1885 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.4321 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.4401 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.5762 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 5.5522 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.8649 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 4.8452 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 3.2782 -1.9799 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
10 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 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
23 25 1 0 0 0 0
21 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 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 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
52 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 6 1 0 0 0 0
17 12 1 0 0 0 0
39 35 1 0 0 0 0
60 54 1 0 0 0 0
67 63 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 1 0 0 0
9 80 1 0 0 0 0
10 81 1 6 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
15 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 0 0 0 0
20 89 1 0 0 0 0
21 90 1 1 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
23 93 1 6 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
28100 1 0 0 0 0
29101 1 6 0 0 0
30102 1 6 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
36109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
37112 1 0 0 0 0
38113 1 0 0 0 0
38114 1 0 0 0 0
39115 1 6 0 0 0
42116 1 0 0 0 0
43117 1 6 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 1 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 6 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
58135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
67144 1 1 0 0 0
71145 1 6 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
M END
3D MOL for NP0016031 (Octaminomycin A)
RDKit 3D
148152 0 0 0 0 0 0 0 0999 V2000
6.2429 6.5983 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 6.6708 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 5.4822 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 4.7752 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 5.0453 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 4.1355 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1992 2.6799 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.9964 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 1.9852 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 1.6657 -0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4981 1.1479 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4434 2.0393 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 2.8862 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2085 3.6995 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 3.7030 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 2.8822 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 2.0674 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 0.7174 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.3160 -2.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.6525 -1.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -1.5678 -0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5058 -2.4041 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -3.3270 -1.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0039 -4.0477 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -2.5623 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -2.2994 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.4469 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -3.6161 -0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -4.7946 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0047 -4.8057 1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0033 -6.1628 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.7011 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -5.2583 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -5.5839 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -5.3985 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -6.5293 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -6.3711 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 -4.8913 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -4.3020 0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6205 -4.0024 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -4.3591 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -3.3961 0.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -2.1131 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5106 -1.9296 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1304 -3.0446 -0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5740 -3.1510 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6168 -2.6719 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.0273 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -1.1039 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 0.0148 1.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 0.1821 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 0.9444 1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1666 1.9465 2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2546 2.9106 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 2.5579 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 3.4594 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 4.7122 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3583 5.6490 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 5.0586 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.1734 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 1.6213 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 1.8674 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 2.0402 -0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 2.4796 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 2.2190 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 1.4681 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 2.1468 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8212 3.5857 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 4.4046 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.8261 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 4.4155 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8169 4.3217 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 5.6566 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 7.3953 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 6.7400 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 7.5513 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 6.9135 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 5.8945 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 4.3251 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 1.5448 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.6263 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 0.2731 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 0.7769 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1963 2.9153 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8375 4.3413 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0800 4.3504 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6780 2.9024 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 1.4474 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.1438 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.9786 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -2.8423 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -1.6638 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -4.0126 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 -3.3625 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.3801 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.9300 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -1.5214 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -2.6294 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -2.9738 -3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -3.8476 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -5.6421 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -4.8643 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -6.6137 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -6.9204 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -6.0579 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -3.3834 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -2.8627 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -4.0956 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -7.5138 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -6.4223 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -6.9257 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -6.7317 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -4.5479 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -4.6614 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 -3.3862 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 -3.9060 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.2236 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 -1.9378 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -0.9848 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 -4.0237 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -4.1757 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -2.4416 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 -3.0946 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0411 -3.3409 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0789 -2.7512 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 -1.6209 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -0.2291 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 1.2260 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 -0.3768 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 0.3971 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 2.5951 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 1.4167 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 1.5642 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6267 3.1602 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6609 6.2971 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 6.0494 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 4.4479 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 1.8743 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 3.5245 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 1.6609 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 3.1885 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.4321 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.4401 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.5762 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 5.5522 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.8649 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 4.8452 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 3.2782 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
21 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
29 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
43 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 2 0
52 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
71 6 1 0
17 12 1 0
39 35 1 0
60 54 1 0
67 63 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
5 78 1 0
6 79 1 1
9 80 1 0
10 81 1 6
11 82 1 0
11 83 1 0
13 84 1 0
14 85 1 0
15 86 1 0
16 87 1 0
17 88 1 0
20 89 1 0
21 90 1 1
22 91 1 0
22 92 1 0
23 93 1 6
24 94 1 0
24 95 1 0
24 96 1 0
25 97 1 0
25 98 1 0
25 99 1 0
28100 1 0
29101 1 6
30102 1 6
31103 1 0
31104 1 0
31105 1 0
32106 1 0
32107 1 0
32108 1 0
36109 1 0
36110 1 0
37111 1 0
37112 1 0
38113 1 0
38114 1 0
39115 1 6
42116 1 0
43117 1 6
44118 1 0
44119 1 0
45120 1 1
46121 1 0
46122 1 0
46123 1 0
47124 1 0
47125 1 0
47126 1 0
51127 1 0
51128 1 0
51129 1 0
52130 1 6
53131 1 0
53132 1 0
55133 1 0
56134 1 0
58135 1 0
59136 1 0
60137 1 0
64138 1 0
64139 1 0
65140 1 0
65141 1 0
66142 1 0
66143 1 0
67144 1 1
71145 1 6
72146 1 0
72147 1 0
72148 1 0
M END
3D SDF for NP0016031 (Octaminomycin A)
Mrv1652307042107133D
148152 0 0 0 0 999 V2000
6.2429 6.5983 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 6.6708 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1528 5.4822 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 4.7752 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 5.0453 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 4.1355 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1992 2.6799 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.9964 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 1.9852 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 1.6657 -0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4981 1.1479 -0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4434 2.0393 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 2.8862 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2085 3.6995 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 3.7030 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 2.8822 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 2.0674 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 0.7174 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.3160 -2.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.6525 -1.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -1.5678 -0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5058 -2.4041 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6486 -3.3270 -1.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0039 -4.0477 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -2.5623 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -2.2994 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.4469 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -3.6161 -0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -4.7946 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0047 -4.8057 1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0033 -6.1628 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.7011 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -5.2583 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -5.5839 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -5.3985 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -6.5293 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0907 -6.3711 -0.9173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9801 -4.8913 -1.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5146 -4.3020 0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6205 -4.0024 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -4.3591 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -3.3961 0.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -2.1131 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5106 -1.9296 -0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1304 -3.0446 -0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5740 -3.1510 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6168 -2.6719 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.0273 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -1.1039 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 0.0148 1.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 0.1821 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 0.9444 1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1666 1.9465 2.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2546 2.9106 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 2.5579 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 3.4594 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 4.7122 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3583 5.6490 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 5.0586 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.1734 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 1.6213 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 1.8674 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 2.0402 -0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 2.4796 -2.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1286 2.2190 -2.5518 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5534 1.4681 -1.3769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2698 2.1468 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8212 3.5857 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 4.4046 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.8261 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 4.4155 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8169 4.3217 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 5.6566 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 7.3953 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 6.7400 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 7.5513 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 6.9135 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 5.8945 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 4.3251 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 1.5448 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.6263 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 0.2731 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 0.7769 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1963 2.9153 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8375 4.3413 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0800 4.3504 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6780 2.9024 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 1.4474 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.1438 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.9786 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -2.8423 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -1.6638 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -4.0126 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 -3.3625 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.3801 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.9300 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -1.5214 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -2.6294 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -2.9738 -3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -3.8476 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -5.6421 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -4.8643 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -6.6137 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -6.9204 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -6.0579 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -3.3834 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -2.8627 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -4.0956 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -7.5138 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -6.4223 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -6.9257 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -6.7317 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -4.5479 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -4.6614 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 -3.3862 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 -3.9060 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.2236 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 -1.9378 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -0.9848 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 -4.0237 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -4.1757 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -2.4416 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 -3.0946 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0411 -3.3409 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0789 -2.7512 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 -1.6209 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -0.2291 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 1.2260 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 -0.3768 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 0.3971 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 2.5951 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 1.4167 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 1.5642 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6267 3.1602 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6609 6.2971 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 6.0494 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 4.4479 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 1.8743 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 3.5245 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 1.6609 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 3.1885 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.4321 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.4401 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.5762 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 5.5522 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.8649 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 4.8452 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 3.2782 -1.9799 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
10 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 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
23 25 1 0 0 0 0
21 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
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50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
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57 58 1 0 0 0 0
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52 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 6 1 0 0 0 0
17 12 1 0 0 0 0
39 35 1 0 0 0 0
60 54 1 0 0 0 0
67 63 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 1 0 0 0
9 80 1 0 0 0 0
10 81 1 6 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
15 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 0 0 0 0
20 89 1 0 0 0 0
21 90 1 1 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
23 93 1 6 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
28100 1 0 0 0 0
29101 1 6 0 0 0
30102 1 6 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
36109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
37112 1 0 0 0 0
38113 1 0 0 0 0
38114 1 0 0 0 0
39115 1 6 0 0 0
42116 1 0 0 0 0
43117 1 6 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
45120 1 1 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 6 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
58135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
67144 1 1 0 0 0
71145 1 6 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
72148 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016031
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H76N8O11/c1-10-43(63)57-45-33(8)72-53(71)41-19-15-25-61(41)51(69)42(29-35-20-22-36(62)23-21-35)59(9)50(68)39(27-31(4)5)56-48(66)40-18-14-24-60(40)52(70)44(32(6)7)58-47(65)37(26-30(2)3)54-46(64)38(55-49(45)67)28-34-16-12-11-13-17-34/h11-13,16-17,20-23,30-33,37-42,44-45,62H,10,14-15,18-19,24-29H2,1-9H3,(H,54,64)(H,55,67)(H,56,66)(H,57,63)(H,58,65)/t33-,37-,38+,39+,40+,41+,42+,44+,45+/m1/s1
> <INCHI_KEY>
CXOYNCFULZDUCZ-PZZQEIOHSA-N
> <FORMULA>
C53H76N8O11
> <MOLECULAR_WEIGHT>
1001.236
> <EXACT_MASS>
1000.563355299
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
108.82583243913854
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-(propan-2-yl)-26-oxa-1,4,7,13,16,19,22-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-24-yl]propanamide
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
3.3929845053333327
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.570316683035156
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499985822542952
> <JCHEM_PKA_STRONGEST_BASIC>
-1.704371557739798
> <JCHEM_POLAR_SURFACE_AREA>
252.95999999999998
> <JCHEM_REFRACTIVITY>
265.9567
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-15-isopropyl-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-26-oxa-1,4,7,13,16,19,22-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-24-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016031 (Octaminomycin A)
RDKit 3D
148152 0 0 0 0 0 0 0 0999 V2000
6.2429 6.5983 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 6.6708 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 5.4822 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 4.7752 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 5.0453 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 4.1355 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1992 2.6799 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.9964 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 1.9852 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 1.6657 -0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4981 1.1479 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4434 2.0393 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 2.8862 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2085 3.6995 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 3.7030 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5475 2.8822 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6147 2.0674 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3368 0.7174 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 1.3160 -2.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -0.6525 -1.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -1.5678 -0.4868 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5058 -2.4041 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -3.3270 -1.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0039 -4.0477 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -2.5623 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -2.2994 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.4469 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -3.6161 -0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 -4.7946 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0047 -4.8057 1.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0033 -6.1628 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -3.7011 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -5.2583 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -5.5839 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -5.3985 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -6.5293 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -6.3711 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 -4.8913 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -4.3020 0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6205 -4.0024 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -4.3591 2.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -3.3961 0.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -2.1131 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5106 -1.9296 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1304 -3.0446 -0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5740 -3.1510 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6168 -2.6719 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.0273 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -1.1039 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 0.0148 1.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2780 0.1821 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 0.9444 1.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1666 1.9465 2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2546 2.9106 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5813 2.5579 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 3.4594 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3697 4.7122 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3583 5.6490 1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 5.0586 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.1734 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 1.6213 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 1.8674 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 2.0402 -0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 2.4796 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 2.2190 -2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 1.4681 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 2.1468 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8212 3.5857 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 4.4046 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.8261 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 4.4155 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8169 4.3217 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 5.6566 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 7.3953 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 6.7400 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 7.5513 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 6.9135 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 5.8945 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 4.3251 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 1.5448 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.6263 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 0.2731 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 0.7769 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1963 2.9153 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8375 4.3413 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0800 4.3504 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6780 2.9024 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 1.4474 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.1438 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.9786 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -2.8423 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3715 -1.6638 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -4.0126 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 -3.3625 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.3801 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 -4.9300 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -1.5214 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -2.6294 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -2.9738 -3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -3.8476 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -5.6421 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -4.8643 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -6.6137 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -6.9204 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -6.0579 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -3.3834 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -2.8627 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 -4.0956 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -7.5138 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -6.4223 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -6.9257 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -6.7317 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -4.5479 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -4.6614 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 -3.3862 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 -3.9060 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.2236 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 -1.9378 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -0.9848 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 -4.0237 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 -4.1757 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 -2.4416 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3781 -3.0946 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0411 -3.3409 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0789 -2.7512 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 -1.6209 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -0.2291 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 1.2260 3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 -0.3768 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 0.3971 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 2.5951 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 1.4167 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 1.5642 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6267 3.1602 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6609 6.2971 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 6.0494 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 4.4479 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 1.8743 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 3.5245 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 1.6609 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 3.1885 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.4321 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.4401 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 1.5762 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 5.5522 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.8649 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 4.8452 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 3.2782 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
21 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
29 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
43 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 2 0
52 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
71 6 1 0
17 12 1 0
39 35 1 0
60 54 1 0
67 63 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
5 78 1 0
6 79 1 1
9 80 1 0
10 81 1 6
11 82 1 0
11 83 1 0
13 84 1 0
14 85 1 0
15 86 1 0
16 87 1 0
17 88 1 0
20 89 1 0
21 90 1 1
22 91 1 0
22 92 1 0
23 93 1 6
24 94 1 0
24 95 1 0
24 96 1 0
25 97 1 0
25 98 1 0
25 99 1 0
28100 1 0
29101 1 6
30102 1 6
31103 1 0
31104 1 0
31105 1 0
32106 1 0
32107 1 0
32108 1 0
36109 1 0
36110 1 0
37111 1 0
37112 1 0
38113 1 0
38114 1 0
39115 1 6
42116 1 0
43117 1 6
44118 1 0
44119 1 0
45120 1 1
46121 1 0
46122 1 0
46123 1 0
47124 1 0
47125 1 0
47126 1 0
51127 1 0
51128 1 0
51129 1 0
52130 1 6
53131 1 0
53132 1 0
55133 1 0
56134 1 0
58135 1 0
59136 1 0
60137 1 0
64138 1 0
64139 1 0
65140 1 0
65141 1 0
66142 1 0
66143 1 0
67144 1 1
71145 1 6
72146 1 0
72147 1 0
72148 1 0
M END
PDB for NP0016031 (Octaminomycin A)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 6.243 6.598 -0.433 0.00 0.00 C+0 HETATM 2 C UNK 0 4.743 6.671 -0.406 0.00 0.00 C+0 HETATM 3 C UNK 0 4.153 5.482 0.235 0.00 0.00 C+0 HETATM 4 O UNK 0 4.983 4.775 0.945 0.00 0.00 O+0 HETATM 5 N UNK 0 2.840 5.045 0.166 0.00 0.00 N+0 HETATM 6 C UNK 0 1.901 4.136 0.532 0.00 0.00 C+0 HETATM 7 C UNK 0 2.199 2.680 0.570 0.00 0.00 C+0 HETATM 8 O UNK 0 1.129 1.996 0.898 0.00 0.00 O+0 HETATM 9 N UNK 0 3.361 1.985 0.338 0.00 0.00 N+0 HETATM 10 C UNK 0 4.109 1.666 -0.844 0.00 0.00 C+0 HETATM 11 C UNK 0 5.498 1.148 -0.579 0.00 0.00 C+0 HETATM 12 C UNK 0 6.443 2.039 0.095 0.00 0.00 C+0 HETATM 13 C UNK 0 7.277 2.886 -0.617 0.00 0.00 C+0 HETATM 14 C UNK 0 8.209 3.700 -0.025 0.00 0.00 C+0 HETATM 15 C UNK 0 8.350 3.703 1.345 0.00 0.00 C+0 HETATM 16 C UNK 0 7.548 2.882 2.084 0.00 0.00 C+0 HETATM 17 C UNK 0 6.615 2.067 1.483 0.00 0.00 C+0 HETATM 18 C UNK 0 3.337 0.717 -1.681 0.00 0.00 C+0 HETATM 19 O UNK 0 2.721 1.316 -2.659 0.00 0.00 O+0 HETATM 20 N UNK 0 3.172 -0.653 -1.589 0.00 0.00 N+0 HETATM 21 C UNK 0 3.321 -1.568 -0.487 0.00 0.00 C+0 HETATM 22 C UNK 0 4.506 -2.404 -0.634 0.00 0.00 C+0 HETATM 23 C UNK 0 4.649 -3.327 -1.796 0.00 0.00 C+0 HETATM 24 C UNK 0 6.004 -4.048 -1.547 0.00 0.00 C+0 HETATM 25 C UNK 0 4.923 -2.562 -3.104 0.00 0.00 C+0 HETATM 26 C UNK 0 2.035 -2.299 -0.278 0.00 0.00 C+0 HETATM 27 O UNK 0 1.106 -1.447 0.031 0.00 0.00 O+0 HETATM 28 N UNK 0 1.659 -3.616 -0.345 0.00 0.00 N+0 HETATM 29 C UNK 0 1.831 -4.795 0.440 0.00 0.00 C+0 HETATM 30 C UNK 0 3.005 -4.806 1.382 0.00 0.00 C+0 HETATM 31 C UNK 0 3.003 -6.163 2.106 0.00 0.00 C+0 HETATM 32 C UNK 0 2.993 -3.701 2.384 0.00 0.00 C+0 HETATM 33 C UNK 0 0.613 -5.258 1.150 0.00 0.00 C+0 HETATM 34 O UNK 0 0.743 -5.584 2.396 0.00 0.00 O+0 HETATM 35 N UNK 0 -0.696 -5.399 0.643 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.610 -6.529 0.531 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.091 -6.371 -0.917 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.980 -4.891 -1.197 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.515 -4.302 0.093 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.620 -4.002 1.053 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.368 -4.359 2.268 0.00 0.00 O+0 HETATM 42 N UNK 0 -3.847 -3.396 0.756 0.00 0.00 N+0 HETATM 43 C UNK 0 -4.045 -2.113 0.086 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.511 -1.930 -0.100 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.130 -3.045 -0.937 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.574 -3.151 -2.315 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.617 -2.672 -1.067 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.360 -1.027 0.833 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.067 -1.104 0.723 0.00 0.00 O+0 HETATM 50 N UNK 0 -3.882 0.015 1.603 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.278 0.182 2.943 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.927 0.944 1.248 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.167 1.946 2.392 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.255 2.911 2.052 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.581 2.558 2.257 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.593 3.459 1.971 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.370 4.712 1.485 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.358 5.649 1.183 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.022 5.059 1.281 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.996 4.173 1.559 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.771 1.621 -0.040 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.915 1.867 -0.639 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.625 2.040 -0.719 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.528 2.480 -2.133 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.129 2.219 -2.552 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.553 1.468 -1.377 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.270 2.147 -0.227 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.821 3.586 -0.061 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.764 4.405 -0.312 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.546 3.826 0.316 0.00 0.00 O+0 HETATM 71 C UNK 0 0.569 4.415 -0.154 0.00 0.00 C+0 HETATM 72 C UNK 0 0.817 4.322 -1.647 0.00 0.00 C+0 HETATM 73 H UNK 0 6.498 5.657 -0.961 0.00 0.00 H+0 HETATM 74 H UNK 0 6.624 7.395 -1.145 0.00 0.00 H+0 HETATM 75 H UNK 0 6.702 6.740 0.536 0.00 0.00 H+0 HETATM 76 H UNK 0 4.450 7.551 0.275 0.00 0.00 H+0 HETATM 77 H UNK 0 4.367 6.914 -1.399 0.00 0.00 H+0 HETATM 78 H UNK 0 2.319 5.894 -0.495 0.00 0.00 H+0 HETATM 79 H UNK 0 1.695 4.325 1.679 0.00 0.00 H+0 HETATM 80 H UNK 0 3.837 1.545 1.229 0.00 0.00 H+0 HETATM 81 H UNK 0 4.294 2.626 -1.443 0.00 0.00 H+0 HETATM 82 H UNK 0 5.397 0.273 0.164 0.00 0.00 H+0 HETATM 83 H UNK 0 5.970 0.777 -1.508 0.00 0.00 H+0 HETATM 84 H UNK 0 7.196 2.915 -1.701 0.00 0.00 H+0 HETATM 85 H UNK 0 8.838 4.341 -0.597 0.00 0.00 H+0 HETATM 86 H UNK 0 9.080 4.350 1.816 0.00 0.00 H+0 HETATM 87 H UNK 0 7.678 2.902 3.179 0.00 0.00 H+0 HETATM 88 H UNK 0 6.026 1.447 2.124 0.00 0.00 H+0 HETATM 89 H UNK 0 2.854 -1.144 -2.494 0.00 0.00 H+0 HETATM 90 H UNK 0 3.450 -0.979 0.474 0.00 0.00 H+0 HETATM 91 H UNK 0 4.854 -2.842 0.350 0.00 0.00 H+0 HETATM 92 H UNK 0 5.372 -1.664 -0.817 0.00 0.00 H+0 HETATM 93 H UNK 0 3.842 -4.013 -1.995 0.00 0.00 H+0 HETATM 94 H UNK 0 6.833 -3.362 -1.800 0.00 0.00 H+0 HETATM 95 H UNK 0 6.087 -4.380 -0.499 0.00 0.00 H+0 HETATM 96 H UNK 0 6.087 -4.930 -2.197 0.00 0.00 H+0 HETATM 97 H UNK 0 5.123 -1.521 -2.810 0.00 0.00 H+0 HETATM 98 H UNK 0 4.106 -2.629 -3.816 0.00 0.00 H+0 HETATM 99 H UNK 0 5.818 -2.974 -3.635 0.00 0.00 H+0 HETATM 100 H UNK 0 1.044 -3.848 -1.232 0.00 0.00 H+0 HETATM 101 H UNK 0 2.095 -5.642 -0.279 0.00 0.00 H+0 HETATM 102 H UNK 0 3.910 -4.864 0.742 0.00 0.00 H+0 HETATM 103 H UNK 0 4.056 -6.614 2.095 0.00 0.00 H+0 HETATM 104 H UNK 0 2.404 -6.920 1.585 0.00 0.00 H+0 HETATM 105 H UNK 0 2.806 -6.058 3.192 0.00 0.00 H+0 HETATM 106 H UNK 0 3.987 -3.383 2.719 0.00 0.00 H+0 HETATM 107 H UNK 0 2.363 -2.863 2.066 0.00 0.00 H+0 HETATM 108 H UNK 0 2.489 -4.096 3.317 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.175 -7.514 0.618 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.469 -6.422 1.231 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.434 -6.926 -1.617 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.143 -6.732 -0.990 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.986 -4.548 -1.509 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.272 -4.661 -2.014 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.929 -3.386 -0.015 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.708 -3.906 1.050 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.610 -2.224 -0.939 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.019 -1.938 0.894 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.793 -0.985 -0.600 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.114 -4.024 -0.398 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.132 -4.176 -2.468 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.779 -2.442 -2.563 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.378 -3.095 -3.087 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.041 -3.341 -1.835 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.079 -2.751 -0.071 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.598 -1.621 -1.452 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.981 -0.229 3.699 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.027 1.226 3.170 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.329 -0.377 3.050 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.942 0.397 1.270 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.255 2.595 2.497 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.436 1.417 3.309 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.784 1.564 2.643 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.627 3.160 2.136 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.661 6.297 1.927 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.826 6.049 0.907 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.945 4.448 1.395 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.192 1.874 -2.785 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.877 3.525 -2.240 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.020 1.661 -3.505 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.620 3.188 -2.657 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.479 1.432 -1.307 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.973 0.440 -1.456 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.079 1.576 0.676 0.00 0.00 H+0 HETATM 145 H UNK 0 0.489 5.552 0.005 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.034 4.865 -2.163 0.00 0.00 H+0 HETATM 147 H UNK 0 1.717 4.845 -1.984 0.00 0.00 H+0 HETATM 148 H UNK 0 0.763 3.278 -1.980 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 78 CONECT 6 5 7 71 79 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 80 CONECT 10 9 11 18 81 CONECT 11 10 12 82 83 CONECT 12 11 13 17 CONECT 13 12 14 84 CONECT 14 13 15 85 CONECT 15 14 16 86 CONECT 16 15 17 87 CONECT 17 16 12 88 CONECT 18 10 19 20 CONECT 19 18 CONECT 20 18 21 89 CONECT 21 20 22 26 90 CONECT 22 21 23 91 92 CONECT 23 22 24 25 93 CONECT 24 23 94 95 96 CONECT 25 23 97 98 99 CONECT 26 21 27 28 CONECT 27 26 CONECT 28 26 29 100 CONECT 29 28 30 33 101 CONECT 30 29 31 32 102 CONECT 31 30 103 104 105 CONECT 32 30 106 107 108 CONECT 33 29 34 35 CONECT 34 33 CONECT 35 33 36 39 CONECT 36 35 37 109 110 CONECT 37 36 38 111 112 CONECT 38 37 39 113 114 CONECT 39 38 40 35 115 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 116 CONECT 43 42 44 48 117 CONECT 44 43 45 118 119 CONECT 45 44 46 47 120 CONECT 46 45 121 122 123 CONECT 47 45 124 125 126 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 127 128 129 CONECT 52 50 53 61 130 CONECT 53 52 54 131 132 CONECT 54 53 55 60 CONECT 55 54 56 133 CONECT 56 55 57 134 CONECT 57 56 58 59 CONECT 58 57 135 CONECT 59 57 60 136 CONECT 60 59 54 137 CONECT 61 52 62 63 CONECT 62 61 CONECT 63 61 64 67 CONECT 64 63 65 138 139 CONECT 65 64 66 140 141 CONECT 66 65 67 142 143 CONECT 67 66 68 63 144 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 6 145 CONECT 72 71 146 147 148 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 5 CONECT 79 6 CONECT 80 9 CONECT 81 10 CONECT 82 11 CONECT 83 11 CONECT 84 13 CONECT 85 14 CONECT 86 15 CONECT 87 16 CONECT 88 17 CONECT 89 20 CONECT 90 21 CONECT 91 22 CONECT 92 22 CONECT 93 23 CONECT 94 24 CONECT 95 24 CONECT 96 24 CONECT 97 25 CONECT 98 25 CONECT 99 25 CONECT 100 28 CONECT 101 29 CONECT 102 30 CONECT 103 31 CONECT 104 31 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 32 CONECT 109 36 CONECT 110 36 CONECT 111 37 CONECT 112 37 CONECT 113 38 CONECT 114 38 CONECT 115 39 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 47 CONECT 126 47 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 55 CONECT 134 56 CONECT 135 58 CONECT 136 59 CONECT 137 60 CONECT 138 64 CONECT 139 64 CONECT 140 65 CONECT 141 65 CONECT 142 66 CONECT 143 66 CONECT 144 67 CONECT 145 71 CONECT 146 72 CONECT 147 72 CONECT 148 72 MASTER 0 0 0 0 0 0 0 0 148 0 304 0 END SMILES for NP0016031 (Octaminomycin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0016031 (Octaminomycin A)InChI=1S/C53H76N8O11/c1-10-43(63)57-45-33(8)72-53(71)41-19-15-25-61(41)51(69)42(29-35-20-22-36(62)23-21-35)59(9)50(68)39(27-31(4)5)56-48(66)40-18-14-24-60(40)52(70)44(32(6)7)58-47(65)37(26-30(2)3)54-46(64)38(55-49(45)67)28-34-16-12-11-13-17-34/h11-13,16-17,20-23,30-33,37-42,44-45,62H,10,14-15,18-19,24-29H2,1-9H3,(H,54,64)(H,55,67)(H,56,66)(H,57,63)(H,58,65)/t33-,37-,38+,39+,40+,41+,42+,44+,45+/m1/s1 3D Structure for NP0016031 (Octaminomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H76N8O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1001.2360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1000.56336 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-(propan-2-yl)-26-oxa-1,4,7,13,16,19,22-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-24-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-15-isopropyl-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-26-oxa-1,4,7,13,16,19,22-heptaazatricyclo[26.3.0.0^{9,13}]hentriacontan-24-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H76N8O11/c1-10-43(63)57-45-33(8)72-53(71)41-19-15-25-61(41)51(69)42(29-35-20-22-36(62)23-21-35)59(9)50(68)39(27-31(4)5)56-48(66)40-18-14-24-60(40)52(70)44(32(6)7)58-47(65)37(26-30(2)3)54-46(64)38(55-49(45)67)28-34-16-12-11-13-17-34/h11-13,16-17,20-23,30-33,37-42,44-45,62H,10,14-15,18-19,24-29H2,1-9H3,(H,54,64)(H,55,67)(H,56,66)(H,57,63)(H,58,65)/t33-,37-,38+,39+,40+,41+,42+,44+,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CXOYNCFULZDUCZ-PZZQEIOHSA-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 | NPA022154 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76799223 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132849703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
