Showing NP-Card for [Asp³,DMAdda5]MC‐RY (NP0011636)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:15:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Asp³,DMAdda5]MC‐RY | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid 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. [Asp³,DMAdda5]MC‐RY is found in Planktothrix. It was first documented in 2013 (PMID: 23531156). Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011636 ([Asp³,DMAdda5]MC‐RY)
Mrv1652307012121553D
141143 0 0 0 0 999 V2000
-5.2399 5.4432 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 5.0671 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 3.7104 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 3.3709 -1.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 2.7534 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 2.2710 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0348 3.2139 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 1.0014 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 1.1534 2.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -0.2638 1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 -0.9568 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9291 -0.9710 -0.6877 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8381 -1.7216 -1.9902 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2135 -1.7479 -2.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0759 -2.4791 -3.9014 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0471 -3.1175 -4.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3426 -3.1356 -3.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 -3.8089 -5.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -0.4332 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 0.4486 -1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -0.8474 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 -2.2123 -0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7182 -2.8129 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0519 -2.0928 -3.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 -4.1174 -2.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -2.4539 -0.2716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4252 -1.3597 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -0.7455 -1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.9108 0.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -1.7729 1.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9224 -2.7256 1.2108 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5002 -3.6382 2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 -3.2482 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 -4.0293 3.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 -5.2655 4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 -6.1073 5.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 -5.6933 3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 -4.8854 2.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 -1.1133 2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -1.9684 3.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 0.2380 3.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 1.1469 2.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7316 0.5761 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 0.4728 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 -0.0927 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -0.5351 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.1650 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 -0.6375 -2.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8132 -1.6480 -3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0072 -1.2016 -2.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9276 -2.3397 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6182 -1.6666 -3.4410 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9758 -2.2115 -3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2501 -3.5225 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.5969 -3.1269 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3538 -1.7867 -3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0703 -1.3412 -3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 2.4244 2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2917 3.1225 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 3.3254 3.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 3.1108 4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4051 3.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 4.3405 2.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6322 4.0225 3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 3.8587 4.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7888 5.6430 1.6402 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8531 5.5042 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1208 6.1373 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 6.8244 2.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 6.0121 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 6.9026 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 4.7932 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5678 3.0748 2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 4.2399 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 -0.8162 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 -2.0500 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2832 0.0509 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1377 -1.2774 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9226 -2.2059 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8627 -4.0296 -3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6998 -2.2853 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4401 -0.0467 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -2.8292 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 -4.9098 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -3.3694 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 -2.7852 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 0.0975 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -2.3662 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -3.3101 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -2.1499 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 -2.2648 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 -3.7022 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 -5.8176 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -6.6865 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -5.2136 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 0.7064 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 1.5390 3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 0.2192 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 0.8377 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 -1.5687 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0719 -0.2189 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 0.0742 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 0.2456 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8128 0.1942 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 -1.2112 -3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -2.6022 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -1.6613 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7777 -0.4969 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7644 -2.4234 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -2.5069 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6239 -0.8776 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4398 -4.2339 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7177 -5.0447 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5928 -3.4996 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2133 -1.1256 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9049 -0.3117 -3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 2.2621 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 3.1877 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 2.6342 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 4.1763 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 5.3477 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 3.5102 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 4.5062 3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 5.8474 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 6.4663 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 4.4233 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 5.9757 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 7.9581 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 6.6648 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 6.7531 0.0014 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
3 4 2 0 0 0 0
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8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
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15 16 2 3 0 0 0
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11 19 1 0 0 0 0
19 20 2 0 0 0 0
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37 38 2 0 0 0 0
30 39 1 0 0 0 0
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73141 1 0 0 0 0
M END
3D MOL for NP0011636 ([Asp³,DMAdda5]MC‐RY)
RDKit 3D
141143 0 0 0 0 0 0 0 0999 V2000
-5.2399 5.4432 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 5.0671 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 3.7104 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 3.3709 -1.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 2.7534 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 2.2710 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0348 3.2139 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 1.0014 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 1.1534 2.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -0.2638 1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 -0.9568 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9291 -0.9710 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.7216 -1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2135 -1.7479 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0759 -2.4791 -3.9014 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0471 -3.1175 -4.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3426 -3.1356 -3.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 -3.8089 -5.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -0.4332 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 0.4486 -1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -0.8474 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 -2.2123 -0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7182 -2.8129 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0519 -2.0928 -3.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 -4.1174 -2.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -2.4539 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -1.3597 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -0.7455 -1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.9108 0.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -1.7729 1.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9224 -2.7256 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -3.6382 2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 -3.2482 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 -4.0293 3.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 -5.2655 4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3212 -6.1073 5.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 -5.6933 3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 -4.8854 2.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 -1.1133 2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -1.9684 3.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 0.2380 3.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 1.1469 2.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7316 0.5761 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 0.4728 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 -0.0927 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -0.5351 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.1650 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 -0.6375 -2.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8132 -1.6480 -3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0072 -1.2016 -2.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9276 -2.3397 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6182 -1.6666 -3.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9758 -2.2115 -3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2501 -3.5225 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5302 -3.9917 -2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5969 -3.1269 -2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3538 -1.7867 -3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0703 -1.3412 -3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 2.4244 2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2917 3.1225 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 3.3254 3.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 3.1108 4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4051 3.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0011636 ([Asp³,DMAdda5]MC‐RY)
Mrv1652307012121553D
141143 0 0 0 0 999 V2000
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48115 1 6 0 0 0
49116 1 0 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
50119 1 1 0 0 0
51120 1 0 0 0 0
52121 1 0 0 0 0
52122 1 0 0 0 0
54123 1 0 0 0 0
55124 1 0 0 0 0
56125 1 0 0 0 0
57126 1 0 0 0 0
58127 1 0 0 0 0
59128 1 6 0 0 0
60129 1 0 0 0 0
60130 1 0 0 0 0
60131 1 0 0 0 0
63132 1 0 0 0 0
64133 1 6 0 0 0
67134 1 0 0 0 0
68135 1 0 0 0 0
68136 1 0 0 0 0
69137 1 0 0 0 0
69138 1 0 0 0 0
73139 1 0 0 0 0
73140 1 0 0 0 0
73141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011636
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([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])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[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]
> <INCHI_IDENTIFIER>
InChI=1S/C50H68N10O13/c1-27(23-28(2)40(62)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)58-37(48(70)71)20-21-42(64)60(6)31(5)45(67)54-30(4)44(66)57-36(13-10-22-53-50(51)52)46(68)59-39(49(72)73)26-41(63)55-38(47(69)56-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-30,35-40,61-62H,5,10,13,20-22,24-26H2,1-4,6H3,(H,54,67)(H,55,63)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,30+,35-,36-,37+,38-,39+,40-/m0/s1
> <INCHI_KEY>
ZNQSNIUNDKWLHS-XEHWMUBVSA-N
> <FORMULA>
C50H68N10O13
> <MOLECULAR_WEIGHT>
1017.151
> <EXACT_MASS>
1016.49673229
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
107.15287092883143
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
-2.5097277907507376
> <ALOGPS_LOGS>
-4.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6197880153966238
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0175768578909414
> <JCHEM_PKA_STRONGEST_BASIC>
10.844708171480073
> <JCHEM_POLAR_SURFACE_AREA>
374.36999999999995
> <JCHEM_REFRACTIVITY>
266.8823000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-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 NP0011636 ([Asp³,DMAdda5]MC‐RY)
RDKit 3D
141143 0 0 0 0 0 0 0 0999 V2000
-5.2399 5.4432 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 5.0671 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 3.7104 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 3.3709 -1.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 2.7534 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 2.2710 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0348 3.2139 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 1.0014 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 1.1534 2.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -0.2638 1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 -0.9568 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9291 -0.9710 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.7216 -1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2135 -1.7479 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0759 -2.4791 -3.9014 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0471 -3.1175 -4.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3426 -3.1356 -3.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.5002 -3.6382 2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 -3.2482 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 -4.0293 3.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 -5.2655 4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5653 0.2380 3.2617 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 1.1469 2.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7316 0.5761 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 0.4728 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 -0.0927 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -0.5351 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.1650 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 -0.6375 -2.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.3538 -1.7867 -3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0703 -1.3412 -3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 2.4244 2.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2917 3.1225 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 3.3254 3.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 3.1108 4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4051 3.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 4.3405 2.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6322 4.0225 3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 3.8587 4.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 3.8856 2.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 5.6430 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 5.5042 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 6.1373 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 6.8244 2.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 6.0121 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 6.9026 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 4.7932 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6375 6.4703 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1935 2.0721 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1169 4.2399 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 -0.8162 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2832 0.0509 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5720 -2.7938 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1377 -1.2774 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9226 -2.2059 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8420 -4.8382 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 -0.0467 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 -2.8292 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 -4.9098 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5569 -2.7852 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 0.0975 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -2.3662 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -3.3101 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -2.1499 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 -2.2648 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 -3.7022 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 -5.8176 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 -6.6865 3.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -5.2136 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 0.7064 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 1.5390 3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 0.2192 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 0.8377 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 -1.5687 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0719 -0.2189 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 0.0742 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 0.2456 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8128 0.1942 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1970 -1.6613 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7644 -2.4234 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -2.5069 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6239 -0.8776 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4398 -4.2339 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2133 -1.1256 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2919 2.2621 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 3.1877 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 2.6342 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 4.1763 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 5.3477 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 3.5102 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 4.5062 3.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 5.8474 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 6.4663 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 4.4233 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 5.9757 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 7.9581 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 6.6648 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 6.7531 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 2 0
30 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
42 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
72 2 1 0
38 32 1 0
58 53 1 0
1 74 1 0
1 75 1 0
5 76 1 0
6 77 1 6
7 78 1 0
7 79 1 0
7 80 1 0
10 81 1 0
11 82 1 1
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
17 89 1 0
17 90 1 0
18 91 1 0
18 92 1 0
21 93 1 0
22 94 1 1
25 95 1 0
26 96 1 0
26 97 1 0
29 98 1 0
30 99 1 1
31100 1 0
31101 1 0
33102 1 0
34103 1 0
36104 1 0
37105 1 0
38106 1 0
41107 1 0
42108 1 1
43109 1 0
44110 1 0
46111 1 0
46112 1 0
46113 1 0
47114 1 0
48115 1 6
49116 1 0
49117 1 0
49118 1 0
50119 1 1
51120 1 0
52121 1 0
52122 1 0
54123 1 0
55124 1 0
56125 1 0
57126 1 0
58127 1 0
59128 1 6
60129 1 0
60130 1 0
60131 1 0
63132 1 0
64133 1 6
67134 1 0
68135 1 0
68136 1 0
69137 1 0
69138 1 0
73139 1 0
73140 1 0
73141 1 0
M END
PDB for NP0011636 ([Asp³,DMAdda5]MC‐RY)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 -5.240 5.443 -1.903 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.535 5.067 -0.822 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.009 3.710 -0.815 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.342 3.371 -1.874 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.167 2.753 0.237 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.389 2.271 0.783 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.035 3.214 1.795 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.102 1.001 1.541 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.340 1.153 2.550 0.00 0.00 O+0 HETATM 10 N UNK 0 -5.585 -0.264 1.234 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.566 -0.957 -0.028 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.929 -0.971 -0.688 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.838 -1.722 -1.990 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.213 -1.748 -2.670 0.00 0.00 C+0 HETATM 15 N UNK 0 -8.076 -2.479 -3.901 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.047 -3.118 -4.428 0.00 0.00 C+0 HETATM 17 N UNK 0 -10.343 -3.136 -3.806 0.00 0.00 N+0 HETATM 18 N UNK 0 -8.824 -3.809 -5.635 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.497 -0.433 -0.932 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.889 0.449 -1.775 0.00 0.00 O+0 HETATM 21 N UNK 0 -3.145 -0.847 -0.897 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.731 -2.212 -0.860 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.718 -2.813 -2.244 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.052 -2.093 -3.217 0.00 0.00 O+0 HETATM 25 O UNK 0 -2.354 -4.117 -2.460 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.388 -2.454 -0.272 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.425 -1.360 -0.346 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.293 -0.746 -1.449 0.00 0.00 O+0 HETATM 29 N UNK 0 0.394 -0.911 0.724 0.00 0.00 N+0 HETATM 30 C UNK 0 0.899 -1.773 1.744 0.00 0.00 C+0 HETATM 31 C UNK 0 1.922 -2.726 1.211 0.00 0.00 C+0 HETATM 32 C UNK 0 2.500 -3.638 2.193 0.00 0.00 C+0 HETATM 33 C UNK 0 3.637 -3.248 2.874 0.00 0.00 C+0 HETATM 34 C UNK 0 4.275 -4.029 3.814 0.00 0.00 C+0 HETATM 35 C UNK 0 3.721 -5.266 4.067 0.00 0.00 C+0 HETATM 36 O UNK 0 4.321 -6.107 5.011 0.00 0.00 O+0 HETATM 37 C UNK 0 2.590 -5.693 3.413 0.00 0.00 C+0 HETATM 38 C UNK 0 1.981 -4.885 2.480 0.00 0.00 C+0 HETATM 39 C UNK 0 1.331 -1.113 2.986 0.00 0.00 C+0 HETATM 40 O UNK 0 1.503 -1.968 3.953 0.00 0.00 O+0 HETATM 41 N UNK 0 1.565 0.238 3.262 0.00 0.00 N+0 HETATM 42 C UNK 0 2.582 1.147 2.838 0.00 0.00 C+0 HETATM 43 C UNK 0 3.732 0.576 2.128 0.00 0.00 C+0 HETATM 44 C UNK 0 3.758 0.473 0.824 0.00 0.00 C+0 HETATM 45 C UNK 0 4.898 -0.093 0.047 0.00 0.00 C+0 HETATM 46 C UNK 0 6.129 -0.535 0.726 0.00 0.00 C+0 HETATM 47 C UNK 0 4.805 -0.165 -1.252 0.00 0.00 C+0 HETATM 48 C UNK 0 5.676 -0.638 -2.300 0.00 0.00 C+0 HETATM 49 C UNK 0 4.813 -1.648 -3.148 0.00 0.00 C+0 HETATM 50 C UNK 0 7.007 -1.202 -2.082 0.00 0.00 C+0 HETATM 51 O UNK 0 6.928 -2.340 -1.277 0.00 0.00 O+0 HETATM 52 C UNK 0 7.618 -1.667 -3.441 0.00 0.00 C+0 HETATM 53 C UNK 0 8.976 -2.212 -3.195 0.00 0.00 C+0 HETATM 54 C UNK 0 9.250 -3.523 -2.913 0.00 0.00 C+0 HETATM 55 C UNK 0 10.530 -3.992 -2.691 0.00 0.00 C+0 HETATM 56 C UNK 0 11.597 -3.127 -2.749 0.00 0.00 C+0 HETATM 57 C UNK 0 11.354 -1.787 -3.034 0.00 0.00 C+0 HETATM 58 C UNK 0 10.070 -1.341 -3.252 0.00 0.00 C+0 HETATM 59 C UNK 0 2.061 2.424 2.205 0.00 0.00 C+0 HETATM 60 C UNK 0 3.292 3.123 1.604 0.00 0.00 C+0 HETATM 61 C UNK 0 1.593 3.325 3.288 0.00 0.00 C+0 HETATM 62 O UNK 0 2.029 3.111 4.449 0.00 0.00 O+0 HETATM 63 N UNK 0 0.696 4.405 3.103 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.555 4.340 2.380 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.632 4.022 3.334 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.353 3.859 4.548 0.00 0.00 O+0 HETATM 67 O UNK 0 -2.967 3.886 2.988 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.789 5.643 1.640 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.853 5.504 0.586 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.121 6.137 0.989 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.092 6.824 2.061 0.00 0.00 O+0 HETATM 72 N UNK 0 -4.328 6.012 0.248 0.00 0.00 N+0 HETATM 73 C UNK 0 -5.418 6.903 0.590 0.00 0.00 C+0 HETATM 74 H UNK 0 -5.424 4.793 -2.741 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.638 6.470 -1.900 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.253 2.370 0.628 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.194 2.072 0.025 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.103 2.853 1.897 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.568 3.075 2.789 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.117 4.240 1.448 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.035 -0.816 2.032 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.318 -2.050 0.116 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.283 0.051 -0.934 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.605 -1.489 0.018 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.572 -2.794 -1.833 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.138 -1.277 -2.693 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.923 -2.206 -1.972 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.575 -0.732 -2.907 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.863 -4.030 -3.876 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.700 -2.285 -3.327 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.641 -3.284 -6.504 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.842 -4.838 -5.652 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.440 -0.047 -0.901 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.513 -2.829 -0.322 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.866 -4.910 -2.080 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.914 -3.369 -0.737 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.557 -2.785 0.795 0.00 0.00 H+0 HETATM 98 H UNK 0 0.624 0.098 0.749 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.039 -2.366 2.072 0.00 0.00 H+0 HETATM 100 H UNK 0 1.495 -3.310 0.348 0.00 0.00 H+0 HETATM 101 H UNK 0 2.748 -2.150 0.758 0.00 0.00 H+0 HETATM 102 H UNK 0 4.099 -2.265 2.689 0.00 0.00 H+0 HETATM 103 H UNK 0 5.168 -3.702 4.338 0.00 0.00 H+0 HETATM 104 H UNK 0 5.156 -5.818 5.509 0.00 0.00 H+0 HETATM 105 H UNK 0 2.187 -6.686 3.648 0.00 0.00 H+0 HETATM 106 H UNK 0 1.089 -5.214 1.956 0.00 0.00 H+0 HETATM 107 H UNK 0 0.861 0.706 3.942 0.00 0.00 H+0 HETATM 108 H UNK 0 3.040 1.539 3.825 0.00 0.00 H+0 HETATM 109 H UNK 0 4.572 0.219 2.699 0.00 0.00 H+0 HETATM 110 H UNK 0 2.862 0.838 0.317 0.00 0.00 H+0 HETATM 111 H UNK 0 6.082 -1.569 1.109 0.00 0.00 H+0 HETATM 112 H UNK 0 7.072 -0.219 0.285 0.00 0.00 H+0 HETATM 113 H UNK 0 6.141 0.074 1.709 0.00 0.00 H+0 HETATM 114 H UNK 0 3.796 0.246 -1.624 0.00 0.00 H+0 HETATM 115 H UNK 0 5.813 0.194 -3.105 0.00 0.00 H+0 HETATM 116 H UNK 0 3.796 -1.211 -3.162 0.00 0.00 H+0 HETATM 117 H UNK 0 4.772 -2.602 -2.624 0.00 0.00 H+0 HETATM 118 H UNK 0 5.197 -1.661 -4.171 0.00 0.00 H+0 HETATM 119 H UNK 0 7.778 -0.497 -1.728 0.00 0.00 H+0 HETATM 120 H UNK 0 7.764 -2.423 -0.734 0.00 0.00 H+0 HETATM 121 H UNK 0 6.985 -2.507 -3.765 0.00 0.00 H+0 HETATM 122 H UNK 0 7.624 -0.878 -4.178 0.00 0.00 H+0 HETATM 123 H UNK 0 8.440 -4.234 -2.859 0.00 0.00 H+0 HETATM 124 H UNK 0 10.718 -5.045 -2.467 0.00 0.00 H+0 HETATM 125 H UNK 0 12.593 -3.500 -2.574 0.00 0.00 H+0 HETATM 126 H UNK 0 12.213 -1.126 -3.073 0.00 0.00 H+0 HETATM 127 H UNK 0 9.905 -0.312 -3.469 0.00 0.00 H+0 HETATM 128 H UNK 0 1.292 2.262 1.446 0.00 0.00 H+0 HETATM 129 H UNK 0 3.234 3.188 0.501 0.00 0.00 H+0 HETATM 130 H UNK 0 4.231 2.634 1.889 0.00 0.00 H+0 HETATM 131 H UNK 0 3.377 4.176 1.949 0.00 0.00 H+0 HETATM 132 H UNK 0 0.940 5.348 3.520 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.438 3.510 1.635 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.629 4.506 3.441 0.00 0.00 H+0 HETATM 135 H UNK 0 0.185 5.847 1.103 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.983 6.466 2.346 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.938 4.423 0.365 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.502 5.976 -0.360 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.061 7.958 0.619 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.710 6.665 1.656 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.323 6.753 0.001 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 72 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 76 CONECT 6 5 7 8 77 CONECT 7 6 78 79 80 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 81 CONECT 11 10 12 19 82 CONECT 12 11 13 83 84 CONECT 13 12 14 85 86 CONECT 14 13 15 87 88 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 89 90 CONECT 18 16 91 92 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 93 CONECT 22 21 23 26 94 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 95 CONECT 26 22 27 96 97 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 98 CONECT 30 29 31 39 99 CONECT 31 30 32 100 101 CONECT 32 31 33 38 CONECT 33 32 34 102 CONECT 34 33 35 103 CONECT 35 34 36 37 CONECT 36 35 104 CONECT 37 35 38 105 CONECT 38 37 32 106 CONECT 39 30 40 41 CONECT 40 39 CONECT 41 39 42 107 CONECT 42 41 43 59 108 CONECT 43 42 44 109 CONECT 44 43 45 110 CONECT 45 44 46 47 CONECT 46 45 111 112 113 CONECT 47 45 48 114 CONECT 48 47 49 50 115 CONECT 49 48 116 117 118 CONECT 50 48 51 52 119 CONECT 51 50 120 CONECT 52 50 53 121 122 CONECT 53 52 54 58 CONECT 54 53 55 123 CONECT 55 54 56 124 CONECT 56 55 57 125 CONECT 57 56 58 126 CONECT 58 57 53 127 CONECT 59 42 60 61 128 CONECT 60 59 129 130 131 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 132 CONECT 64 63 65 68 133 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 134 CONECT 68 64 69 135 136 CONECT 69 68 70 137 138 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 2 CONECT 73 72 139 140 141 CONECT 74 1 CONECT 75 1 CONECT 76 5 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 7 CONECT 81 10 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 17 CONECT 90 17 CONECT 91 18 CONECT 92 18 CONECT 93 21 CONECT 94 22 CONECT 95 25 CONECT 96 26 CONECT 97 26 CONECT 98 29 CONECT 99 30 CONECT 100 31 CONECT 101 31 CONECT 102 33 CONECT 103 34 CONECT 104 36 CONECT 105 37 CONECT 106 38 CONECT 107 41 CONECT 108 42 CONECT 109 43 CONECT 110 44 CONECT 111 46 CONECT 112 46 CONECT 113 46 CONECT 114 47 CONECT 115 48 CONECT 116 49 CONECT 117 49 CONECT 118 49 CONECT 119 50 CONECT 120 51 CONECT 121 52 CONECT 122 52 CONECT 123 54 CONECT 124 55 CONECT 125 56 CONECT 126 57 CONECT 127 58 CONECT 128 59 CONECT 129 60 CONECT 130 60 CONECT 131 60 CONECT 132 63 CONECT 133 64 CONECT 134 67 CONECT 135 68 CONECT 136 68 CONECT 137 69 CONECT 138 69 CONECT 139 73 CONECT 140 73 CONECT 141 73 MASTER 0 0 0 0 0 0 0 0 141 0 286 0 END SMILES for NP0011636 ([Asp³,DMAdda5]MC‐RY)[H]OC(=O)[C@]1([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])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[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] INCHI for NP0011636 ([Asp³,DMAdda5]MC‐RY)InChI=1S/C50H68N10O13/c1-27(23-28(2)40(62)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)58-37(48(70)71)20-21-42(64)60(6)31(5)45(67)54-30(4)44(66)57-36(13-10-22-53-50(51)52)46(68)59-39(49(72)73)26-41(63)55-38(47(69)56-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-30,35-40,61-62H,5,10,13,20-22,24-26H2,1-4,6H3,(H,54,67)(H,55,63)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,30+,35-,36-,37+,38-,39+,40-/m0/s1 3D Structure for NP0011636 ([Asp³,DMAdda5]MC‐RY) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H68N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1017.1510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1016.49673 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-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,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-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 | C[C@@H](\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)[C@@H](O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H68N10O13/c1-27(23-28(2)40(62)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)58-37(48(70)71)20-21-42(64)60(6)31(5)45(67)54-30(4)44(66)57-36(13-10-22-53-50(51)52)46(68)59-39(49(72)73)26-41(63)55-38(47(69)56-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-30,35-40,61-62H,5,10,13,20-22,24-26H2,1-4,6H3,(H,54,67)(H,55,63)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,30+,35-,36-,37+,38-,39+,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZNQSNIUNDKWLHS-XEHWMUBVSA-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 | NPA028725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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