Showing NP-Card for Ogipeptin D (NP0015486)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:40:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:20:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015486 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ogipeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ogipeptin D is found in Pseudoalteromonas sp. SANK 71903. Based on a literature review very few articles have been published on (7Z)-N-[(3S,6S,9S,12S,15S,21S,22R)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-15-(2-aminoethyl)-9-(3-carbamimidamidopropyl)-18-ethylidene-2,5,8,11,14,17,20,22-octahydroxy-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]tetradec-7-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015486 (Ogipeptin D)
Mrv1652307042107103D
155155 0 0 0 0 999 V2000
1.1064 -3.5438 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -2.0757 4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -1.6635 2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -2.6157 1.9635 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -2.4114 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -2.9977 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 -1.6597 -0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9179 -1.7325 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -0.5229 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 0.6073 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -0.4553 0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4660 0.9346 0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8916 1.1909 1.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8364 0.9300 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2218 1.3309 0.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2754 1.1862 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3158 0.4225 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5997 -0.3884 0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8671 0.0609 1.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0987 0.0091 0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4305 -1.3609 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6927 -1.3645 -0.5922 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6466 -0.5386 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -2.1938 -1.7842 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4034 -3.0781 -2.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.0663 -2.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3614 -0.0395 -2.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 0.0233 -3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 1.0541 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -0.9859 -2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1408 -1.9709 -3.9506 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2366 -0.5648 -2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.6000 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 1.3489 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 1.2199 -2.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8781 2.6913 -3.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5850 3.0272 -3.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3822 3.6267 -2.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5949 3.7939 -0.9671 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.3639 0.8215 -2.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7453 -0.4378 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6778 -0.9367 -2.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5725 -1.4059 -1.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0017 -2.1314 -0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9265 -1.0253 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3620 -1.4889 -0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1657 -0.3154 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1344 -0.5244 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9229 0.5638 1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4469 -1.8197 1.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1092 -1.4761 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 -0.9091 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6852 -0.7553 2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -0.3969 2.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6262 0.9041 2.7801 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0435 2.0888 2.0166 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1613 3.2958 2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 1.9589 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 -0.4347 1.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 0.1364 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 0.1100 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 0.8100 2.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3715 2.3323 2.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9970 2.9129 0.9215 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2423 4.3576 0.9734 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2232 0.5863 2.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -0.2195 2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 0.3314 3.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 -4.1013 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -3.9226 4.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 -3.7031 5.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -1.3924 5.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 -3.6234 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3343 -2.6698 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 -0.7338 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2881 -1.2013 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 1.2189 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 1.6038 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 2.2660 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 0.5932 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 1.5852 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9125 -0.1067 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1004 2.4479 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4026 0.8935 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1399 1.7667 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0445 0.3893 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7677 -0.4975 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8064 -1.4417 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7133 1.1225 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0551 -0.5086 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9797 0.3013 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1083 0.7663 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5723 -1.7567 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6129 -2.0353 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5316 -1.0765 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9347 -2.4300 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 -1.1877 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9257 0.2720 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6721 -0.1613 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -2.8174 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3101 -3.9064 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -1.4268 -3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -0.6024 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 0.7938 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -1.6719 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -2.3885 -4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -3.1130 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -2.5254 -5.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8447 -0.9467 -5.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 -1.5470 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 -1.4489 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 0.8463 -4.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 2.9945 -4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 3.9853 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 3.3921 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4342 4.6432 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 4.2490 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1353 4.4712 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0313 1.6192 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 -2.2924 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2280 -2.5403 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9095 -2.8908 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5759 -0.5992 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 -0.1895 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4317 -2.2997 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7772 -1.7870 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3153 0.6289 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1516 1.3601 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6071 -2.0186 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5326 -2.6445 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 -2.6360 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -1.1086 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 0.6659 3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 1.1602 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 2.4062 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 3.2925 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 4.2004 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 3.2107 3.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 1.8236 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3666 1.2364 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5498 2.9578 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 -1.1389 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 0.4504 3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 2.6827 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 2.7115 2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 2.5102 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 2.8229 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 4.8928 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 4.6306 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 1.0971 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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
7 24 1 0 0 0 0
24 25 1 0 0 0 0
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35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
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41 42 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 3 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
46 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 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
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 3 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
4 76 1 0 0 0 0
7 77 1 6 0 0 0
8 78 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
12 81 1 0 0 0 0
12 82 1 0 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
19 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
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22 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 1 0 0 0
25105 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 0 0 0 0
30109 1 1 0 0 0
31110 1 6 0 0 0
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33112 1 0 0 0 0
33113 1 0 0 0 0
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38117 1 6 0 0 0
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40119 1 0 0 0 0
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49130 1 0 0 0 0
49131 1 0 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
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54136 1 0 0 0 0
57137 1 1 0 0 0
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68154 1 0 0 0 0
69155 1 0 0 0 0
M END
3D MOL for NP0015486 (Ogipeptin D)
RDKit 3D
155155 0 0 0 0 0 0 0 0999 V2000
1.1064 -3.5438 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -2.0757 4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -1.6635 2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -2.6157 1.9635 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -2.4114 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -2.9977 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 -1.6597 -0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9179 -1.7325 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -0.5229 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 0.6073 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -0.4553 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 0.9346 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8916 1.1909 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8364 0.9300 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 1.3309 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2754 1.1862 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3158 0.4225 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5997 -0.3884 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8671 0.0609 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0987 0.0091 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4305 -1.3609 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6927 -1.3645 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6466 -0.5386 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -2.1938 -1.7842 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4034 -3.0781 -2.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.0663 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 -0.0395 -2.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 0.0233 -3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 1.0541 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -0.9859 -2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1408 -1.9709 -3.9506 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9329 -1.6499 -5.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.5200 -4.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2366 -0.5648 -2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.6000 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 1.3489 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 1.2199 -2.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8781 2.6913 -3.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7453 -0.4378 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6778 -0.9367 -2.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5725 -1.4059 -1.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0017 -2.1314 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9265 -1.0253 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3620 -1.4889 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1657 -0.3154 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1344 -0.5244 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9229 0.5638 1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4469 -1.8197 1.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1092 -1.4761 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
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68153 1 0
68154 1 0
69155 1 0
M END
3D SDF for NP0015486 (Ogipeptin D)
Mrv1652307042107103D
155155 0 0 0 0 999 V2000
1.1064 -3.5438 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -2.0757 4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6189 -0.5229 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 0.6073 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -0.4553 0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4660 0.9346 0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8916 1.1909 1.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8364 0.9300 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2218 1.3309 0.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2754 1.1862 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3158 0.4225 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5997 -0.3884 0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8671 0.0609 1.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0987 0.0091 0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4305 -1.3609 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6927 -1.3645 -0.5922 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2232 0.5863 2.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -0.2195 2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 0.3314 3.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.9347 -2.4300 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0913 2.8229 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 4.8928 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 4.6306 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 1.0971 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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
7 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 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
31 33 1 0 0 0 0
33 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
39 41 1 0 0 0 0
41 42 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 3 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
46 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 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
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 3 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
4 76 1 0 0 0 0
7 77 1 6 0 0 0
8 78 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
12 81 1 0 0 0 0
12 82 1 0 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 0 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
18 92 1 0 0 0 0
19 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 0 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
22 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 1 0 0 0
25105 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 0 0 0 0
30109 1 1 0 0 0
31110 1 6 0 0 0
32111 1 0 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
34114 1 0 0 0 0
34115 1 0 0 0 0
35116 1 0 0 0 0
38117 1 6 0 0 0
39118 1 6 0 0 0
40119 1 0 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
46125 1 6 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
53134 1 0 0 0 0
53135 1 0 0 0 0
54136 1 0 0 0 0
57137 1 1 0 0 0
58138 1 0 0 0 0
58139 1 0 0 0 0
59140 1 6 0 0 0
60141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
62147 1 0 0 0 0
65148 1 1 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
69155 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015486
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])N([H])[H])[C@]1([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])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])N([H])C1=O)=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H84N14O11/c1-5-7-8-9-10-11-12-13-14-15-16-19-35(64)58-38-34(63)26-53-43(69)36(32(61)24-48)60-45(71)37(33(62)25-49)59-41(67)29(18-17-22-52-46(50)51)55-42(68)31(23-27(3)4)57-40(66)30(20-21-47)56-39(65)28(6-2)54-44(38)70/h6,11-12,27,29-34,36-38,61-63H,5,7-10,13-26,47-49H2,1-4H3,(H,53,69)(H,54,70)(H,55,68)(H,56,65)(H,57,66)(H,58,64)(H,59,67)(H,60,71)(H4,50,51,52)/b12-11-,28-6-/t29-,30-,31-,32-,33+,34+,36-,37-,38-/m0/s1
> <INCHI_KEY>
QYCXAYVXFCTOCG-LHFACJKSSA-N
> <FORMULA>
C46H84N14O11
> <MOLECULAR_WEIGHT>
1009.265
> <EXACT_MASS>
1008.644399581
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
109.66950934638233
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7Z)-N-[(3S,6S,9S,12S,15S,18Z,21S,22R)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-15-(2-aminoethyl)-9-{3-[(diaminomethylidene)amino]propyl}-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]tetradec-7-enamide
> <ALOGPS_LOGP>
0.04
> <JCHEM_LOGP>
-4.8410140931765016
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.910886829923987
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.478948866541495
> <JCHEM_PKA_STRONGEST_BASIC>
10.747414449975903
> <JCHEM_POLAR_SURFACE_AREA>
435.9499999999999
> <JCHEM_REFRACTIVITY>
265.3369000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-N-[(3S,6S,9S,12S,15S,18Z,21S,22R)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-15-(2-aminoethyl)-9-{3-[(diaminomethylidene)amino]propyl}-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]tetradec-7-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015486 (Ogipeptin D)
RDKit 3D
155155 0 0 0 0 0 0 0 0999 V2000
1.1064 -3.5438 4.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -2.0757 4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -1.6635 2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 -2.6157 1.9635 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -2.4114 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -2.9977 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 -1.6597 -0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9179 -1.7325 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -0.5229 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 0.6073 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -0.4553 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 0.9346 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8916 1.1909 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8364 0.9300 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 1.3309 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2754 1.1862 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3158 0.4225 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5997 -0.3884 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8671 0.0609 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0987 0.0091 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4305 -1.3609 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6927 -1.3645 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6466 -0.5386 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -2.1938 -1.7842 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4034 -3.0781 -2.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -1.0663 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 -0.0395 -2.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9625 0.0233 -3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 1.0541 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -0.9859 -2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1408 -1.9709 -3.9506 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7392 -3.1459 -3.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.6499 -5.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.5200 -4.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2366 -0.5648 -2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.6000 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 1.3489 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 1.2199 -2.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8781 2.6913 -3.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5850 3.0272 -3.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3822 3.6267 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 3.7939 -0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 0.8215 -2.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7453 -0.4378 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6778 -0.9367 -2.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5725 -1.4059 -1.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0017 -2.1314 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9265 -1.0253 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3620 -1.4889 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1657 -0.3154 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.1344 -0.5244 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9229 0.5638 1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4469 -1.8197 1.4206 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1092 -1.4761 0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 -0.9091 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6852 -0.7553 2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -0.3969 2.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6262 0.9041 2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 2.0888 2.0166 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1613 3.2958 2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 1.9589 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 -0.4347 1.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 0.1364 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 0.1100 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 0.8100 2.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3715 2.3323 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 2.9129 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 4.3576 0.9734 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 0.5863 2.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -0.2195 2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 0.3314 3.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 -4.1013 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -3.9226 4.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 -3.7031 5.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -1.3924 5.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 -3.6234 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 -0.5987 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -2.6698 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 -0.7338 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2881 -1.2013 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 1.2189 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 1.6038 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 2.2660 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 0.5932 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 1.5852 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9125 -0.1067 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1004 2.4479 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4026 0.8935 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1399 1.7667 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0445 0.3893 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7677 -0.4975 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8064 -1.4417 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7133 1.1225 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0551 -0.5086 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9797 0.3013 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1083 0.7663 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5723 -1.7567 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6129 -2.0353 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5316 -1.0765 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9347 -2.4300 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3202 -1.1877 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9257 0.2720 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6721 -0.1613 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -2.8174 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3101 -3.9064 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -1.4268 -3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -0.6024 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 0.7938 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -1.6719 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -2.3885 -4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 -3.1130 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -2.5254 -5.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 -0.7186 -5.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8447 -0.9467 -5.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 -1.5470 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 -1.4489 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 0.8463 -4.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 2.9945 -4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 3.9853 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 3.3921 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4342 4.6432 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 4.2490 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1353 4.4712 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0313 1.6192 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0208 -2.2924 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2280 -2.5403 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9095 -2.8908 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5759 -0.5992 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 -0.1895 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4317 -2.2997 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7772 -1.7870 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3153 0.6289 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1516 1.3601 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6071 -2.0186 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2117 2.4062 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2922 3.2925 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 4.2004 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 3.2107 3.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0913 2.8229 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9523 4.6306 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 1.0971 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
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20 21 1 0
21 22 1 0
22 23 1 0
7 24 1 0
24 25 1 0
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28 30 1 0
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50 51 2 3
51 52 1 0
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55 57 1 0
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63 65 1 0
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70 3 1 0
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18 92 1 0
19 93 1 0
19 94 1 0
20 95 1 0
20 96 1 0
21 97 1 0
21 98 1 0
22 99 1 0
22100 1 0
23101 1 0
23102 1 0
23103 1 0
24104 1 1
25105 1 0
26106 1 0
26107 1 0
27108 1 0
30109 1 1
31110 1 6
32111 1 0
33112 1 0
33113 1 0
34114 1 0
34115 1 0
35116 1 0
38117 1 6
39118 1 6
40119 1 0
41120 1 0
41121 1 0
42122 1 0
42123 1 0
43124 1 0
46125 1 6
47126 1 0
47127 1 0
48128 1 0
48129 1 0
49130 1 0
49131 1 0
52132 1 0
52133 1 0
53134 1 0
53135 1 0
54136 1 0
57137 1 1
58138 1 0
58139 1 0
59140 1 6
60141 1 0
60142 1 0
60143 1 0
61144 1 0
61145 1 0
61146 1 0
62147 1 0
65148 1 1
66149 1 0
66150 1 0
67151 1 0
67152 1 0
68153 1 0
68154 1 0
69155 1 0
M END
PDB for NP0015486 (Ogipeptin D)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 1.106 -3.544 4.553 0.00 0.00 C+0 HETATM 2 C UNK 0 1.204 -2.076 4.260 0.00 0.00 C+0 HETATM 3 C UNK 0 1.023 -1.664 2.988 0.00 0.00 C+0 HETATM 4 N UNK 0 0.752 -2.616 1.964 0.00 0.00 N+0 HETATM 5 C UNK 0 0.650 -2.411 0.585 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.371 -2.998 0.041 0.00 0.00 O+0 HETATM 7 C UNK 0 1.486 -1.660 -0.339 0.00 0.00 C+0 HETATM 8 N UNK 0 2.918 -1.732 -0.010 0.00 0.00 N+0 HETATM 9 C UNK 0 3.619 -0.523 0.190 0.00 0.00 C+0 HETATM 10 O UNK 0 3.025 0.607 0.107 0.00 0.00 O+0 HETATM 11 C UNK 0 5.082 -0.455 0.507 0.00 0.00 C+0 HETATM 12 C UNK 0 5.466 0.935 0.876 0.00 0.00 C+0 HETATM 13 C UNK 0 6.892 1.191 1.167 0.00 0.00 C+0 HETATM 14 C UNK 0 7.836 0.930 0.021 0.00 0.00 C+0 HETATM 15 C UNK 0 9.222 1.331 0.546 0.00 0.00 C+0 HETATM 16 C UNK 0 10.275 1.186 -0.455 0.00 0.00 C+0 HETATM 17 C UNK 0 11.316 0.423 -0.271 0.00 0.00 C+0 HETATM 18 C UNK 0 11.600 -0.388 0.911 0.00 0.00 C+0 HETATM 19 C UNK 0 12.867 0.061 1.572 0.00 0.00 C+0 HETATM 20 C UNK 0 14.099 0.009 0.724 0.00 0.00 C+0 HETATM 21 C UNK 0 14.431 -1.361 0.225 0.00 0.00 C+0 HETATM 22 C UNK 0 15.693 -1.365 -0.592 0.00 0.00 C+0 HETATM 23 C UNK 0 15.647 -0.539 -1.822 0.00 0.00 C+0 HETATM 24 C UNK 0 1.324 -2.194 -1.784 0.00 0.00 C+0 HETATM 25 O UNK 0 2.403 -3.078 -2.032 0.00 0.00 O+0 HETATM 26 C UNK 0 1.340 -1.066 -2.763 0.00 0.00 C+0 HETATM 27 N UNK 0 0.361 -0.040 -2.562 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.963 0.023 -3.047 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.285 1.054 -3.696 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.006 -0.986 -2.877 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.141 -1.971 -3.951 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.739 -3.146 -3.431 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.933 -1.650 -5.178 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.340 -1.520 -4.966 0.00 0.00 N+0 HETATM 35 N UNK 0 -3.237 -0.565 -2.307 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.974 0.600 -2.179 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.744 1.349 -1.143 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.030 1.220 -2.992 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.878 2.691 -3.171 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.585 3.027 -3.638 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.382 3.627 -2.149 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.595 3.794 -0.967 0.00 0.00 N+0 HETATM 43 N UNK 0 -6.364 0.822 -2.479 0.00 0.00 N+0 HETATM 44 C UNK 0 -6.745 -0.438 -2.006 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.678 -0.937 -2.873 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.572 -1.406 -1.013 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.002 -2.131 -0.915 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.927 -1.025 -0.499 0.00 0.00 C+0 HETATM 49 C UNK 0 -10.362 -1.489 -0.346 0.00 0.00 C+0 HETATM 50 N UNK 0 -11.166 -0.315 0.078 0.00 0.00 N+0 HETATM 51 C UNK 0 -12.134 -0.524 0.918 0.00 0.00 C+0 HETATM 52 N UNK 0 -12.923 0.564 1.349 0.00 0.00 N+0 HETATM 53 N UNK 0 -12.447 -1.820 1.421 0.00 0.00 N+0 HETATM 54 N UNK 0 -6.109 -1.476 0.289 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.697 -0.909 1.450 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.685 -0.755 2.333 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.441 -0.397 2.070 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.626 0.904 2.780 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.043 2.089 2.017 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.161 3.296 2.983 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.354 1.959 1.330 0.00 0.00 C+0 HETATM 62 N UNK 0 -3.284 -0.435 1.280 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.028 0.136 1.264 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.369 0.110 0.127 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.202 0.810 2.291 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.371 2.332 2.243 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.997 2.913 0.922 0.00 0.00 C+0 HETATM 68 N UNK 0 -1.242 4.358 0.973 0.00 0.00 N+0 HETATM 69 N UNK 0 0.223 0.586 2.031 0.00 0.00 N+0 HETATM 70 C UNK 0 1.121 -0.220 2.765 0.00 0.00 C+0 HETATM 71 O UNK 0 2.161 0.331 3.318 0.00 0.00 O+0 HETATM 72 H UNK 0 1.918 -4.101 4.073 0.00 0.00 H+0 HETATM 73 H UNK 0 0.105 -3.923 4.230 0.00 0.00 H+0 HETATM 74 H UNK 0 1.101 -3.703 5.670 0.00 0.00 H+0 HETATM 75 H UNK 0 1.415 -1.392 5.038 0.00 0.00 H+0 HETATM 76 H UNK 0 0.606 -3.623 2.282 0.00 0.00 H+0 HETATM 77 H UNK 0 1.213 -0.599 -0.344 0.00 0.00 H+0 HETATM 78 H UNK 0 3.334 -2.670 0.057 0.00 0.00 H+0 HETATM 79 H UNK 0 5.678 -0.734 -0.412 0.00 0.00 H+0 HETATM 80 H UNK 0 5.288 -1.201 1.301 0.00 0.00 H+0 HETATM 81 H UNK 0 4.825 1.219 1.757 0.00 0.00 H+0 HETATM 82 H UNK 0 5.074 1.604 0.058 0.00 0.00 H+0 HETATM 83 H UNK 0 6.995 2.266 1.425 0.00 0.00 H+0 HETATM 84 H UNK 0 7.206 0.593 2.047 0.00 0.00 H+0 HETATM 85 H UNK 0 7.532 1.585 -0.823 0.00 0.00 H+0 HETATM 86 H UNK 0 7.912 -0.107 -0.299 0.00 0.00 H+0 HETATM 87 H UNK 0 9.100 2.448 0.741 0.00 0.00 H+0 HETATM 88 H UNK 0 9.403 0.894 1.529 0.00 0.00 H+0 HETATM 89 H UNK 0 10.140 1.767 -1.383 0.00 0.00 H+0 HETATM 90 H UNK 0 12.044 0.389 -1.090 0.00 0.00 H+0 HETATM 91 H UNK 0 10.768 -0.498 1.614 0.00 0.00 H+0 HETATM 92 H UNK 0 11.806 -1.442 0.527 0.00 0.00 H+0 HETATM 93 H UNK 0 12.713 1.123 1.914 0.00 0.00 H+0 HETATM 94 H UNK 0 13.055 -0.509 2.532 0.00 0.00 H+0 HETATM 95 H UNK 0 14.980 0.301 1.388 0.00 0.00 H+0 HETATM 96 H UNK 0 14.108 0.766 -0.070 0.00 0.00 H+0 HETATM 97 H UNK 0 13.572 -1.757 -0.371 0.00 0.00 H+0 HETATM 98 H UNK 0 14.613 -2.035 1.110 0.00 0.00 H+0 HETATM 99 H UNK 0 16.532 -1.077 0.091 0.00 0.00 H+0 HETATM 100 H UNK 0 15.935 -2.430 -0.875 0.00 0.00 H+0 HETATM 101 H UNK 0 15.320 -1.188 -2.693 0.00 0.00 H+0 HETATM 102 H UNK 0 14.926 0.272 -1.769 0.00 0.00 H+0 HETATM 103 H UNK 0 16.672 -0.161 -2.063 0.00 0.00 H+0 HETATM 104 H UNK 0 0.427 -2.817 -1.780 0.00 0.00 H+0 HETATM 105 H UNK 0 2.310 -3.906 -1.497 0.00 0.00 H+0 HETATM 106 H UNK 0 1.388 -1.427 -3.821 0.00 0.00 H+0 HETATM 107 H UNK 0 2.381 -0.602 -2.637 0.00 0.00 H+0 HETATM 108 H UNK 0 0.737 0.794 -1.964 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.560 -1.672 -1.993 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.116 -2.389 -4.263 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.698 -3.113 -2.443 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.798 -2.525 -5.875 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.532 -0.719 -5.649 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.845 -0.947 -5.643 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.672 -1.547 -3.999 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.714 -1.449 -1.806 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.898 0.846 -4.071 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.502 2.994 -4.127 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.387 3.985 -3.500 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.450 3.392 -1.924 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.434 4.643 -2.650 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.683 4.249 -1.269 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.135 4.471 -0.352 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.031 1.619 -2.523 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.021 -2.292 -1.560 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.228 -2.540 -1.907 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.910 -2.891 -0.134 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.576 -0.599 0.473 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.940 -0.190 -1.217 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.432 -2.300 0.371 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.777 -1.787 -1.325 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.315 0.629 2.321 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.152 1.360 0.712 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.607 -2.019 2.441 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.533 -2.644 0.779 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.094 -2.636 0.499 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.183 -1.109 2.960 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.427 0.666 3.596 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.759 1.160 3.438 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.212 2.406 1.329 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.292 3.293 3.650 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.144 4.200 2.343 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.056 3.211 3.623 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.158 1.824 2.106 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.367 1.236 0.519 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.550 2.958 0.806 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.427 -1.139 0.434 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.514 0.450 3.270 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.548 2.683 2.958 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.277 2.712 2.671 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.593 2.510 0.090 0.00 0.00 H+0 HETATM 152 H UNK 0 0.091 2.823 0.662 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.354 4.893 1.123 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.952 4.631 1.661 0.00 0.00 H+0 HETATM 155 H UNK 0 0.614 1.097 1.204 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 75 CONECT 3 2 4 70 CONECT 4 3 5 76 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 24 77 CONECT 8 7 9 78 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 79 80 CONECT 12 11 13 81 82 CONECT 13 12 14 83 84 CONECT 14 13 15 85 86 CONECT 15 14 16 87 88 CONECT 16 15 17 89 CONECT 17 16 18 90 CONECT 18 17 19 91 92 CONECT 19 18 20 93 94 CONECT 20 19 21 95 96 CONECT 21 20 22 97 98 CONECT 22 21 23 99 100 CONECT 23 22 101 102 103 CONECT 24 7 25 26 104 CONECT 25 24 105 CONECT 26 24 27 106 107 CONECT 27 26 28 108 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 109 CONECT 31 30 32 33 110 CONECT 32 31 111 CONECT 33 31 34 112 113 CONECT 34 33 114 115 CONECT 35 30 36 116 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 43 117 CONECT 39 38 40 41 118 CONECT 40 39 119 CONECT 41 39 42 120 121 CONECT 42 41 122 123 CONECT 43 38 44 124 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 54 125 CONECT 47 46 48 126 127 CONECT 48 47 49 128 129 CONECT 49 48 50 130 131 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 132 133 CONECT 53 51 134 135 CONECT 54 46 55 136 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 137 CONECT 58 57 59 138 139 CONECT 59 58 60 61 140 CONECT 60 59 141 142 143 CONECT 61 59 144 145 146 CONECT 62 57 63 147 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 148 CONECT 66 65 67 149 150 CONECT 67 66 68 151 152 CONECT 68 67 153 154 CONECT 69 65 70 155 CONECT 70 69 71 3 CONECT 71 70 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 4 CONECT 77 7 CONECT 78 8 CONECT 79 11 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 13 CONECT 85 14 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 18 CONECT 92 18 CONECT 93 19 CONECT 94 19 CONECT 95 20 CONECT 96 20 CONECT 97 21 CONECT 98 21 CONECT 99 22 CONECT 100 22 CONECT 101 23 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 33 CONECT 114 34 CONECT 115 34 CONECT 116 35 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 49 CONECT 131 49 CONECT 132 52 CONECT 133 52 CONECT 134 53 CONECT 135 53 CONECT 136 54 CONECT 137 57 CONECT 138 58 CONECT 139 58 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 60 CONECT 144 61 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 65 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 68 CONECT 154 68 CONECT 155 69 MASTER 0 0 0 0 0 0 0 0 155 0 310 0 END SMILES for NP0015486 (Ogipeptin D)[H]O[C@@]([H])(C([H])([H])N([H])[H])[C@]1([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])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])N([H])C1=O)=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])N([H])[H] INCHI for NP0015486 (Ogipeptin D)InChI=1S/C46H84N14O11/c1-5-7-8-9-10-11-12-13-14-15-16-19-35(64)58-38-34(63)26-53-43(69)36(32(61)24-48)60-45(71)37(33(62)25-49)59-41(67)29(18-17-22-52-46(50)51)55-42(68)31(23-27(3)4)57-40(66)30(20-21-47)56-39(65)28(6-2)54-44(38)70/h6,11-12,27,29-34,36-38,61-63H,5,7-10,13-26,47-49H2,1-4H3,(H,53,69)(H,54,70)(H,55,68)(H,56,65)(H,57,66)(H,58,64)(H,59,67)(H,60,71)(H4,50,51,52)/b12-11-,28-6-/t29-,30-,31-,32-,33+,34+,36-,37-,38-/m0/s1 3D Structure for NP0015486 (Ogipeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H84N14O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1009.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1008.64440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7Z)-N-[(3S,6S,9S,12S,15S,18Z,21S,22R)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-15-(2-aminoethyl)-9-{3-[(diaminomethylidene)amino]propyl}-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]tetradec-7-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7Z)-N-[(3S,6S,9S,12S,15S,18Z,21S,22R)-6-[(1R)-2-amino-1-hydroxyethyl]-3-[(1S)-2-amino-1-hydroxyethyl]-15-(2-aminoethyl)-9-{3-[(diaminomethylidene)amino]propyl}-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]tetradec-7-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCC(=O)N[C@H]1[C@H](O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)C(NC1=O)=CC)[C@H](O)CN)[C@@H](O)CN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H84N14O11/c1-5-7-8-9-10-11-12-13-14-15-16-19-35(64)58-38-34(63)26-53-43(69)36(32(61)24-48)60-45(71)37(33(62)25-49)59-41(67)29(18-17-22-52-46(50)51)55-42(68)31(23-27(3)4)57-40(66)30(20-21-47)56-39(65)28(6-2)54-44(38)70/h6,11-12,27,29-34,36-38,61-63H,5,7-10,13-26,47-49H2,1-4H3,(H,53,69)(H,54,70)(H,55,68)(H,56,65)(H,57,66)(H,58,64)(H,59,67)(H,60,71)(H4,50,51,52)/b12-11-,28-6?/t29-,30-,31-,32-,33+,34+,36-,37-,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QYCXAYVXFCTOCG-LHFACJKSSA-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 | NPA021542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438780 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589393 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
