Showing NP-Card for [ADMAdda5]MC‐HilHar (NP0007317)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:09:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007317 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [ADMAdda5]MC‐HilHar | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [ADMAdda5]MC-HilHar belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [ADMAdda5]MC‐HilHar is found in Hapalosiphon. Based on a literature review very few articles have been published on [ADMAdda5]MC-HilHar. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007317 ([ADMAdda5]MC‐HilHar)
Mrv1652307012119503D
153154 0 0 0 0 999 V2000
-6.6740 -7.9477 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0907 -6.7248 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1775 -5.7357 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 -6.2044 -2.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 -4.3928 -1.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 -3.3582 -0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7152 -3.0371 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 -2.2073 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -2.5834 -2.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9665 -0.8534 -1.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 0.0962 -0.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0990 0.3116 0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2273 0.8203 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4336 0.9936 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9587 2.1483 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6947 3.2654 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 -0.1171 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 -1.1792 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 0.8124 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 2.2530 0.8382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0233 2.5684 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0051 1.6647 3.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 3.8700 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 3.0313 0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0965 4.4404 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 2.4082 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9997 2.4720 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 1.7840 -1.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 2.2749 -1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4893 3.7870 -0.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9390 4.1650 -0.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1431 5.6654 -0.6875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3512 6.2509 0.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5287 7.6934 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 8.4849 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 7.9585 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 9.8786 0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 1.7455 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4809 1.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 0.5483 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -0.3915 -0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3547 -1.0479 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -0.4150 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.1141 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -2.5840 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -0.4762 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 -1.0478 2.0052 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0273 -0.3770 3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1075 -0.6662 1.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3175 0.8159 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5594 1.0569 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7767 1.0892 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9530 1.3092 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9546 1.5068 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7251 1.4730 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5423 1.2520 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1530 -1.2974 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0959 -2.2621 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0827 -2.8748 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9359 -2.5631 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -1.4532 -0.9371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8366 -1.2783 -2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -1.4675 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -0.6578 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -2.2510 -0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -3.6964 -0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3619 -4.3982 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 -3.8274 1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 -5.7842 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -4.0755 0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2282 -5.4001 -0.3000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1709 -5.9061 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 -5.7063 1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3882 -6.5503 0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 -7.1382 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2001 -8.1348 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0941 -3.9700 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7426 -3.6534 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6921 -2.8513 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1300 -2.2097 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3450 -0.4008 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8274 1.1680 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3589 -0.5078 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5007 0.1203 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1553 0.8522 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1992 0.2199 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8661 2.0092 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1434 2.1054 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8746 2.4217 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7021 3.7517 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4537 4.0951 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6772 3.0068 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 0.5067 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 2.5946 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 4.4126 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8959 3.1035 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5756 4.3499 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 4.7458 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 5.0961 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 0.7987 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 2.0009 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 4.2708 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 4.0962 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 3.8021 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 3.7496 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 5.8223 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 6.1924 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 6.0550 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 5.8188 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 7.6538 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 7.8601 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 10.3157 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 10.5770 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 0.3072 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 0.1924 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -2.1349 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 0.6714 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -2.8480 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 -2.8917 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4137 -3.1138 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 0.6302 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8535 -2.1238 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 -0.7685 4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8144 0.6969 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0077 -0.5841 3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9590 -1.1041 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5336 1.1485 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4749 1.3996 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8018 0.9362 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8840 1.3306 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8584 1.6838 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7309 1.6294 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5895 1.2272 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9624 -2.4908 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2093 -3.9840 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1361 -2.6244 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -2.4765 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 -0.2558 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -1.9940 -3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -1.2867 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -1.7034 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 -4.1032 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -6.3306 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -3.2607 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 -4.0773 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6897 -6.6290 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1126 -7.1100 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
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41 61 1 0 0 0 0
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67 68 2 0 0 0 0
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71 72 1 0 0 0 0
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72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
56 51 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 1 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 6 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
13 87 1 6 0 0 0
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75153 1 0 0 0 0
M END
3D MOL for NP0007317 ([ADMAdda5]MC‐HilHar)
RDKit 3D
153154 0 0 0 0 0 0 0 0999 V2000
-6.6740 -7.9477 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0907 -6.7248 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1775 -5.7357 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 -6.2044 -2.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 -4.3928 -1.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 -3.3582 -0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7152 -3.0371 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 -2.2073 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -2.5834 -2.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9665 -0.8534 -1.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 0.0962 -0.3568 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0990 0.3116 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2273 0.8203 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4336 0.9936 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9587 2.1483 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6947 3.2654 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 -0.1171 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 -1.1792 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 0.8124 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 2.2530 0.8382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0233 2.5684 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0051 1.6647 3.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 3.8700 2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 3.0313 0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0965 4.4404 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 2.4082 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9997 2.4720 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 1.7840 -1.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 2.2749 -1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4893 3.7870 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 4.1650 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 5.6654 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 6.2509 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 7.6934 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 8.4849 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 7.9585 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 9.8786 0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 1.7455 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4809 1.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 0.5483 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -0.3915 -0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3547 -1.0479 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -0.4150 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.1141 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -2.5840 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -0.4762 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 -1.0478 2.0052 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0273 -0.3770 3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1075 -0.6662 1.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3175 0.8159 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5594 1.0569 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7767 1.0892 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9530 1.3092 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9546 1.5068 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7251 1.4730 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5423 1.2520 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1530 -1.2974 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0959 -2.2621 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0827 -2.8748 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
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75153 1 0
M END
3D SDF for NP0007317 ([ADMAdda5]MC‐HilHar)
Mrv1652307012119503D
153154 0 0 0 0 999 V2000
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20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
24 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 3 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
29 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
49 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
41 61 1 0 0 0 0
61 62 1 0 0 0 0
61 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 2 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 2 1 0 0 0 0
56 51 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
5 78 1 0 0 0 0
6 79 1 1 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 6 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
13 87 1 6 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 6 0 0 0
23 98 1 0 0 0 0
24 99 1 1 0 0 0
25100 1 0 0 0 0
25101 1 0 0 0 0
25102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 6 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
31107 1 0 0 0 0
31108 1 0 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
36113 1 0 0 0 0
36114 1 0 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 6 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 1 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
48128 1 0 0 0 0
49129 1 1 0 0 0
50130 1 0 0 0 0
50131 1 0 0 0 0
52132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
61140 1 6 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
62143 1 0 0 0 0
65144 1 0 0 0 0
66145 1 6 0 0 0
69146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
71149 1 0 0 0 0
71150 1 0 0 0 0
75151 1 0 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007317
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H78N10O13/c1-11-28(2)26-40-49(70)61-43(51(73)74)32(6)45(66)58-38(19-15-16-24-55-52(53)54)48(69)57-37(21-20-29(3)25-30(4)41(75-35(9)63)27-36-17-13-12-14-18-36)31(5)44(65)59-39(50(71)72)22-23-42(64)62(10)34(8)47(68)56-33(7)46(67)60-40/h12-14,17-18,20-21,25,28,30-33,37-41,43H,8,11,15-16,19,22-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-20+,29-25+/t28-,30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1
> <INCHI_KEY>
MDHSZZGVMIHVMT-FEKRJCKDSA-N
> <FORMULA>
C52H78N10O13
> <MOLECULAR_WEIGHT>
1051.253
> <EXACT_MASS>
1050.574982612
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
113.70395530707101
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
-0.7601727431471786
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7694397455746262
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1323809998832033
> <JCHEM_PKA_STRONGEST_BASIC>
11.37471323375557
> <JCHEM_POLAR_SURFACE_AREA>
360.21
> <JCHEM_REFRACTIVITY>
276.8840000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007317 ([ADMAdda5]MC‐HilHar)
RDKit 3D
153154 0 0 0 0 0 0 0 0999 V2000
-6.6740 -7.9477 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2273 0.8203 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4336 0.9936 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9390 4.1650 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 5.6654 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 6.2509 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 7.6934 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 8.4849 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7157 9.8786 0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 1.7455 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4809 1.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 0.5483 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -0.3915 -0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3547 -1.0479 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -0.4150 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 -1.1141 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -2.5840 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -0.4762 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 -1.0478 2.0052 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0273 -0.3770 3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3175 0.8159 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5594 1.0569 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7767 1.0892 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9530 1.3092 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9546 1.5068 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5423 1.2520 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3640 3.7496 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9078 6.1924 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 6.0550 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 5.8188 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6509 10.3157 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8546 0.3072 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 0.1924 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -2.1349 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 0.6714 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4137 -3.1138 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 0.6302 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8535 -2.1238 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 -0.7685 4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8144 0.6969 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0077 -0.5841 3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9590 -1.1041 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5336 1.1485 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4749 1.3996 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8018 0.9362 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8840 1.3306 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
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30106 1 0
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61140 1 6
62141 1 0
62142 1 0
62143 1 0
65144 1 0
66145 1 6
69146 1 0
70147 1 0
70148 1 0
71149 1 0
71150 1 0
75151 1 0
75152 1 0
75153 1 0
M END
PDB for NP0007317 ([ADMAdda5]MC‐HilHar)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.674 -7.948 -0.833 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.091 -6.725 -0.711 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.178 -5.736 -1.767 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.845 -6.204 -2.929 0.00 0.00 O+0 HETATM 5 N UNK 0 -6.549 -4.393 -1.765 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.319 -3.358 -0.777 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.715 -3.037 -0.248 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.708 -2.207 -1.510 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.800 -2.583 -2.351 0.00 0.00 O+0 HETATM 10 N UNK 0 -5.966 -0.853 -1.423 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.822 0.096 -0.357 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.099 0.312 0.450 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.227 0.820 -0.398 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.434 0.994 0.528 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.959 2.148 -1.023 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.695 3.265 -0.071 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.678 -0.117 0.547 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.569 -1.179 1.256 0.00 0.00 O+0 HETATM 19 N UNK 0 -3.612 0.812 0.717 0.00 0.00 N+0 HETATM 20 C UNK 0 -3.809 2.253 0.838 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.023 2.568 2.260 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.005 1.665 3.116 0.00 0.00 O+0 HETATM 23 O UNK 0 -4.248 3.870 2.664 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.615 3.031 0.264 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.096 4.440 -0.124 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.140 2.408 -0.991 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.000 2.472 -1.943 0.00 0.00 O+0 HETATM 28 N UNK 0 -0.912 1.784 -1.240 0.00 0.00 N+0 HETATM 29 C UNK 0 0.418 2.275 -1.036 0.00 0.00 C+0 HETATM 30 C UNK 0 0.489 3.787 -0.980 0.00 0.00 C+0 HETATM 31 C UNK 0 1.939 4.165 -0.765 0.00 0.00 C+0 HETATM 32 C UNK 0 2.143 5.665 -0.688 0.00 0.00 C+0 HETATM 33 C UNK 0 1.351 6.251 0.463 0.00 0.00 C+0 HETATM 34 N UNK 0 1.529 7.693 0.559 0.00 0.00 N+0 HETATM 35 C UNK 0 0.524 8.485 0.538 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.777 7.958 0.420 0.00 0.00 N+0 HETATM 37 N UNK 0 0.716 9.879 0.634 0.00 0.00 N+0 HETATM 38 C UNK 0 0.950 1.746 0.231 0.00 0.00 C+0 HETATM 39 O UNK 0 0.747 2.481 1.263 0.00 0.00 O+0 HETATM 40 N UNK 0 1.642 0.548 0.439 0.00 0.00 N+0 HETATM 41 C UNK 0 2.115 -0.392 -0.524 0.00 0.00 C+0 HETATM 42 C UNK 0 3.355 -1.048 0.034 0.00 0.00 C+0 HETATM 43 C UNK 0 4.397 -0.415 0.471 0.00 0.00 C+0 HETATM 44 C UNK 0 5.588 -1.114 1.009 0.00 0.00 C+0 HETATM 45 C UNK 0 5.534 -2.584 1.019 0.00 0.00 C+0 HETATM 46 C UNK 0 6.626 -0.476 1.447 0.00 0.00 C+0 HETATM 47 C UNK 0 7.869 -1.048 2.005 0.00 0.00 C+0 HETATM 48 C UNK 0 8.027 -0.377 3.387 0.00 0.00 C+0 HETATM 49 C UNK 0 9.107 -0.666 1.217 0.00 0.00 C+0 HETATM 50 C UNK 0 9.318 0.816 1.173 0.00 0.00 C+0 HETATM 51 C UNK 0 10.559 1.057 0.378 0.00 0.00 C+0 HETATM 52 C UNK 0 11.777 1.089 1.022 0.00 0.00 C+0 HETATM 53 C UNK 0 12.953 1.309 0.343 0.00 0.00 C+0 HETATM 54 C UNK 0 12.955 1.507 -1.019 0.00 0.00 C+0 HETATM 55 C UNK 0 11.725 1.473 -1.662 0.00 0.00 C+0 HETATM 56 C UNK 0 10.542 1.252 -0.981 0.00 0.00 C+0 HETATM 57 O UNK 0 9.153 -1.297 -0.035 0.00 0.00 O+0 HETATM 58 C UNK 0 10.096 -2.262 -0.361 0.00 0.00 C+0 HETATM 59 C UNK 0 10.083 -2.875 -1.691 0.00 0.00 C+0 HETATM 60 O UNK 0 10.936 -2.563 0.539 0.00 0.00 O+0 HETATM 61 C UNK 0 1.120 -1.453 -0.937 0.00 0.00 C+0 HETATM 62 C UNK 0 0.837 -1.278 -2.415 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.112 -1.468 -0.119 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.131 -0.658 0.892 0.00 0.00 O+0 HETATM 65 N UNK 0 -1.251 -2.251 -0.313 0.00 0.00 N+0 HETATM 66 C UNK 0 -1.348 -3.696 -0.386 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.362 -4.398 0.480 0.00 0.00 C+0 HETATM 68 O UNK 0 0.467 -3.827 1.227 0.00 0.00 O+0 HETATM 69 O UNK 0 -0.366 -5.784 0.451 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.725 -4.075 0.154 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.228 -5.400 -0.300 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.171 -5.906 0.738 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.780 -5.706 1.938 0.00 0.00 O+0 HETATM 74 N UNK 0 -5.388 -6.550 0.529 0.00 0.00 N+0 HETATM 75 C UNK 0 -6.028 -7.138 1.712 0.00 0.00 C+0 HETATM 76 H UNK 0 -7.200 -8.135 -1.758 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.639 -8.701 -0.082 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.094 -3.970 -2.594 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.743 -3.653 0.092 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.399 -3.898 -0.382 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.692 -2.851 0.857 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.130 -2.210 -0.829 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.345 -0.401 -2.335 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.649 1.137 -0.795 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.827 1.168 1.144 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.359 -0.508 1.109 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.501 0.120 -1.211 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.155 0.852 1.595 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.199 0.220 0.309 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.866 2.009 0.459 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.143 2.105 -1.776 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.875 2.422 -1.623 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.702 3.752 -0.303 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.454 4.095 -0.174 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.677 3.007 0.987 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.593 0.507 0.772 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.675 2.595 0.249 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.619 4.413 3.243 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.896 3.103 1.067 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.576 4.350 -1.144 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.922 4.746 0.539 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.225 5.096 -0.122 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.966 0.799 -1.651 0.00 0.00 H+0 HETATM 104 H UNK 0 1.098 2.001 -1.903 0.00 0.00 H+0 HETATM 105 H UNK 0 0.146 4.271 -1.899 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.051 4.096 -0.075 0.00 0.00 H+0 HETATM 107 H UNK 0 2.603 3.802 -1.583 0.00 0.00 H+0 HETATM 108 H UNK 0 2.364 3.750 0.164 0.00 0.00 H+0 HETATM 109 H UNK 0 3.211 5.822 -0.451 0.00 0.00 H+0 HETATM 110 H UNK 0 1.908 6.192 -1.619 0.00 0.00 H+0 HETATM 111 H UNK 0 0.255 6.055 0.323 0.00 0.00 H+0 HETATM 112 H UNK 0 1.640 5.819 1.430 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.280 7.654 1.275 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.260 7.860 -0.488 0.00 0.00 H+0 HETATM 115 H UNK 0 1.651 10.316 0.867 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.057 10.577 0.481 0.00 0.00 H+0 HETATM 117 H UNK 0 1.855 0.307 1.462 0.00 0.00 H+0 HETATM 118 H UNK 0 2.473 0.192 -1.408 0.00 0.00 H+0 HETATM 119 H UNK 0 3.371 -2.135 0.074 0.00 0.00 H+0 HETATM 120 H UNK 0 4.395 0.671 0.437 0.00 0.00 H+0 HETATM 121 H UNK 0 4.619 -2.848 1.636 0.00 0.00 H+0 HETATM 122 H UNK 0 5.239 -2.892 -0.036 0.00 0.00 H+0 HETATM 123 H UNK 0 6.414 -3.114 1.352 0.00 0.00 H+0 HETATM 124 H UNK 0 6.577 0.630 1.398 0.00 0.00 H+0 HETATM 125 H UNK 0 7.854 -2.124 2.122 0.00 0.00 H+0 HETATM 126 H UNK 0 7.170 -0.769 4.005 0.00 0.00 H+0 HETATM 127 H UNK 0 7.814 0.697 3.220 0.00 0.00 H+0 HETATM 128 H UNK 0 9.008 -0.584 3.828 0.00 0.00 H+0 HETATM 129 H UNK 0 9.959 -1.104 1.819 0.00 0.00 H+0 HETATM 130 H UNK 0 9.534 1.149 2.228 0.00 0.00 H+0 HETATM 131 H UNK 0 8.475 1.400 0.806 0.00 0.00 H+0 HETATM 132 H UNK 0 11.802 0.936 2.095 0.00 0.00 H+0 HETATM 133 H UNK 0 13.884 1.331 0.870 0.00 0.00 H+0 HETATM 134 H UNK 0 13.858 1.684 -1.596 0.00 0.00 H+0 HETATM 135 H UNK 0 11.731 1.629 -2.741 0.00 0.00 H+0 HETATM 136 H UNK 0 9.589 1.227 -1.492 0.00 0.00 H+0 HETATM 137 H UNK 0 10.962 -2.491 -2.278 0.00 0.00 H+0 HETATM 138 H UNK 0 10.209 -3.984 -1.598 0.00 0.00 H+0 HETATM 139 H UNK 0 9.136 -2.624 -2.210 0.00 0.00 H+0 HETATM 140 H UNK 0 1.563 -2.477 -0.849 0.00 0.00 H+0 HETATM 141 H UNK 0 1.181 -0.256 -2.748 0.00 0.00 H+0 HETATM 142 H UNK 0 1.402 -1.994 -3.042 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.247 -1.287 -2.594 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.173 -1.703 -0.418 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.267 -4.103 -1.393 0.00 0.00 H+0 HETATM 146 H UNK 0 0.216 -6.331 1.067 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.412 -3.261 -0.085 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.615 -4.077 1.269 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.465 -6.171 -0.472 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.824 -5.279 -1.237 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.728 -8.218 1.712 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.690 -6.629 2.635 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.113 -7.110 1.690 0.00 0.00 H+0 CONECT 1 2 76 77 CONECT 2 1 3 74 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 78 CONECT 6 5 7 8 79 CONECT 7 6 80 81 82 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 83 CONECT 11 10 12 17 84 CONECT 12 11 13 85 86 CONECT 13 12 14 15 87 CONECT 14 13 88 89 90 CONECT 15 13 16 91 92 CONECT 16 15 93 94 95 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 96 CONECT 20 19 21 24 97 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 98 CONECT 24 20 25 26 99 CONECT 25 24 100 101 102 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 103 CONECT 29 28 30 38 104 CONECT 30 29 31 105 106 CONECT 31 30 32 107 108 CONECT 32 31 33 109 110 CONECT 33 32 34 111 112 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 113 114 CONECT 37 35 115 116 CONECT 38 29 39 40 CONECT 39 38 CONECT 40 38 41 117 CONECT 41 40 42 61 118 CONECT 42 41 43 119 CONECT 43 42 44 120 CONECT 44 43 45 46 CONECT 45 44 121 122 123 CONECT 46 44 47 124 CONECT 47 46 48 49 125 CONECT 48 47 126 127 128 CONECT 49 47 50 57 129 CONECT 50 49 51 130 131 CONECT 51 50 52 56 CONECT 52 51 53 132 CONECT 53 52 54 133 CONECT 54 53 55 134 CONECT 55 54 56 135 CONECT 56 55 51 136 CONECT 57 49 58 CONECT 58 57 59 60 CONECT 59 58 137 138 139 CONECT 60 58 CONECT 61 41 62 63 140 CONECT 62 61 141 142 143 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 144 CONECT 66 65 67 70 145 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 146 CONECT 70 66 71 147 148 CONECT 71 70 72 149 150 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 2 CONECT 75 74 151 152 153 CONECT 76 1 CONECT 77 1 CONECT 78 5 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 7 CONECT 83 10 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 13 CONECT 88 14 CONECT 89 14 CONECT 90 14 CONECT 91 15 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 16 CONECT 96 19 CONECT 97 20 CONECT 98 23 CONECT 99 24 CONECT 100 25 CONECT 101 25 CONECT 102 25 CONECT 103 28 CONECT 104 29 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 31 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 36 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 40 CONECT 118 41 CONECT 119 42 CONECT 120 43 CONECT 121 45 CONECT 122 45 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 48 CONECT 127 48 CONECT 128 48 CONECT 129 49 CONECT 130 50 CONECT 131 50 CONECT 132 52 CONECT 133 53 CONECT 134 54 CONECT 135 55 CONECT 136 56 CONECT 137 59 CONECT 138 59 CONECT 139 59 CONECT 140 61 CONECT 141 62 CONECT 142 62 CONECT 143 62 CONECT 144 65 CONECT 145 66 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 71 CONECT 151 75 CONECT 152 75 CONECT 153 75 MASTER 0 0 0 0 0 0 0 0 153 0 308 0 END SMILES for NP0007317 ([ADMAdda5]MC‐HilHar)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0007317 ([ADMAdda5]MC‐HilHar)InChI=1S/C52H78N10O13/c1-11-28(2)26-40-49(70)61-43(51(73)74)32(6)45(66)58-38(19-15-16-24-55-52(53)54)48(69)57-37(21-20-29(3)25-30(4)41(75-35(9)63)27-36-17-13-12-14-18-36)31(5)44(65)59-39(50(71)72)22-23-42(64)62(10)34(8)47(68)56-33(7)46(67)60-40/h12-14,17-18,20-21,25,28,30-33,37-41,43H,8,11,15-16,19,22-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-20+,29-25+/t28-,30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1 3D Structure for NP0007317 ([ADMAdda5]MC‐HilHar) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H78N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1051.2530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1050.57498 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H78N10O13/c1-11-28(2)26-40-49(70)61-43(51(73)74)32(6)45(66)58-38(19-15-16-24-55-52(53)54)48(69)57-37(21-20-29(3)25-30(4)41(75-35(9)63)27-36-17-13-12-14-18-36)31(5)44(65)59-39(50(71)72)22-23-42(64)62(10)34(8)47(68)56-33(7)46(67)60-40/h12-14,17-18,20-21,25,28,30-33,37-41,43H,8,11,15-16,19,22-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-20+,29-25+/t28-,30-,31-,32-,33+,37-,38-,39+,40-,41-,43+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MDHSZZGVMIHVMT-FEKRJCKDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
