Showing NP-Card for [ADMAdda5]MC‐(H4)YHar (NP0008475)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:03:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008475 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [ADMAdda5]MC‐(H4)YHar | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(4-carbamimidamidobutyl)-3,6,9,13,16,20-hexahydroxy-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-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. [ADMAdda5]MC‐(H4)YHar is found in Nostoc sp. UK18. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(4-carbamimidamidobutyl)-3,6,9,13,16,20-hexahydroxy-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-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 NP0008475 ([ADMAdda5]MC‐(H4)YHar)
Mrv1652307012119563D
156158 0 0 0 0 999 V2000
5.2911 -6.8283 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -6.0743 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -5.0599 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2964 -5.4399 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -3.7410 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 -2.5627 -0.5687 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9526 -2.9345 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -1.6688 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4488 -2.1362 -1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -0.4246 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 0.2661 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8998 -0.1907 2.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1785 -0.0350 2.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3126 -0.7522 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -0.1810 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7043 1.2276 2.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0334 1.3282 2.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7463 1.9257 3.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4321 1.3159 3.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0095 1.7264 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 2.0816 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 2.7229 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 3.1154 -0.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0016 2.3233 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 1.3125 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 2.6836 -2.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 3.4850 -0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9913 4.2970 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 2.3409 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 1.2085 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 2.2952 0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 2.7481 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9662 4.1234 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1806 4.8154 0.0676 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2295 5.0187 -1.4109 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4435 5.8089 -1.8792 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5863 7.1135 -1.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 7.9477 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 9.2325 -0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 7.8021 -1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 2.5045 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 3.1953 -2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.4944 -2.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 0.2438 -1.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2296 0.1152 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -0.5973 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 -0.7402 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 -0.0649 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 -1.4821 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5739 -1.7307 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3119 -1.7063 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4050 -1.2317 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2916 0.2361 0.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1227 0.5910 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4352 0.9170 1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2359 1.2526 2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7152 1.2623 4.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3892 0.9300 4.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5635 0.5893 3.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1114 -1.9852 1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0165 -2.8250 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6948 -3.6125 3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1688 -2.8984 1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -0.8875 -2.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8985 -1.9929 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 -1.3369 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -0.7978 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 -2.3139 -1.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -3.6252 -2.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2485 -3.6397 -3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -2.6169 -4.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -4.8062 -4.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 -4.7307 -1.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2039 -4.3714 -0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9105 -5.4702 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -5.6341 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -6.3969 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 -7.8279 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 -6.6512 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 -7.6142 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -3.5234 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -2.0034 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -2.1814 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8120 -2.9803 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 -3.9612 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7613 0.0520 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 -0.0169 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 0.4002 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.2348 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9551 -0.6719 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -1.8016 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 -0.7350 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7712 1.7437 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5338 2.0586 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6481 2.9916 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2807 2.0775 4.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6448 2.0014 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 1.4098 4.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 3.3380 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 4.1470 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 2.7389 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 4.2122 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 3.6228 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 4.9901 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 4.8942 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 1.8648 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5288 2.1069 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 4.7953 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 4.1511 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 5.8347 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 4.2898 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 4.0400 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 5.5378 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 5.1861 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 5.8727 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 9.8949 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 9.4944 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 7.8295 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 7.6616 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 1.6472 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 0.2305 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 0.6430 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -1.1025 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 0.5916 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4431 -0.7130 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 0.6841 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -1.9419 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6428 -2.8837 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 -2.4420 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3231 -2.2164 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6323 -0.7618 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4595 -1.4709 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2481 0.5987 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7171 0.7438 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9098 0.9295 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2726 1.5081 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3435 1.5264 5.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9422 0.9287 5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5076 0.3305 3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0917 -3.0792 4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6002 -3.7792 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1675 -4.6285 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 -0.4995 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -2.6392 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 -1.4745 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 -2.5369 -3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -2.0841 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -3.9173 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -5.3495 -4.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 -5.6298 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -5.0906 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 -4.1158 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -3.4881 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -8.4824 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -7.9418 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -8.2020 -0.4947 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
11 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 3 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
32 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
44 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 2 1 0 0 0 0
19 13 1 0 0 0 0
59 54 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 1 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 6 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 1 0 0 0
14 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 6 0 0 0
17 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 6 0 0 0
26101 1 0 0 0 0
27102 1 6 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
31106 1 0 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
43120 1 0 0 0 0
44121 1 1 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 1 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
52132 1 6 0 0 0
53133 1 0 0 0 0
53134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 0 0 0 0
59139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
64143 1 6 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
68147 1 0 0 0 0
69148 1 6 0 0 0
72149 1 0 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
78154 1 0 0 0 0
78155 1 0 0 0 0
78156 1 0 0 0 0
M END
3D MOL for NP0008475 ([ADMAdda5]MC‐(H4)YHar)
RDKit 3D
156158 0 0 0 0 0 0 0 0999 V2000
5.2911 -6.8283 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -6.0743 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -5.0599 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2964 -5.4399 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -3.7410 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 -2.5627 -0.5687 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9526 -2.9345 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -1.6688 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4488 -2.1362 -1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -0.4246 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 0.2661 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8998 -0.1907 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1785 -0.0350 2.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3126 -0.7522 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -0.1810 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7043 1.2276 2.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0334 1.3282 2.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7463 1.9257 3.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 1.3159 3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0095 1.7264 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 2.0816 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 2.7229 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 3.1154 -0.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0016 2.3233 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 1.3125 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 2.6836 -2.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 3.4850 -0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9913 4.2970 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 2.3409 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 1.2085 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 2.2952 0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 2.7481 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9662 4.1234 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 4.8154 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 5.0187 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 5.8089 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 7.1135 -1.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 7.9477 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 9.2325 -0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 7.8021 -1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 2.5045 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 3.1953 -2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.4944 -2.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 0.2438 -1.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8256 -8.2020 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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6 7 1 0
6 8 1 0
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12 13 1 0
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6 82 1 1
7 83 1 0
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10 86 1 0
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26101 1 0
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28103 1 0
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72149 1 0
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78154 1 0
78155 1 0
78156 1 0
M END
3D SDF for NP0008475 ([ADMAdda5]MC‐(H4)YHar)
Mrv1652307012119563D
156158 0 0 0 0 999 V2000
5.2911 -6.8283 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -6.0743 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -5.0599 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2964 -5.4399 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -3.7410 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 -2.5627 -0.5687 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9526 -2.9345 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -1.6688 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4488 -2.1362 -1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -0.4246 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 0.2661 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8998 -0.1907 2.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1785 -0.0350 2.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3126 -0.7522 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -0.1810 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7043 1.2276 2.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0334 1.3282 2.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7463 1.9257 3.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4321 1.3159 3.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0095 1.7264 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 2.0816 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 2.7229 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 3.1154 -0.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0016 2.3233 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 1.3125 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 2.6836 -2.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 3.4850 -0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9913 4.2970 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 2.3409 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 1.2085 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 2.2952 0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 2.7481 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1806 4.8154 0.0676 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1675 3.1953 -2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0014 -0.5973 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1012 -0.0649 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4050 -1.2317 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1049 -1.3369 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -0.7978 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 -2.3139 -1.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -3.6252 -2.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2485 -3.6397 -3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -2.6169 -4.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -4.8062 -4.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 -4.7307 -1.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2039 -4.3714 -0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9105 -5.4702 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -5.6341 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -6.3969 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 -7.8279 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 -6.6512 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 -7.6142 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -3.5234 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -2.0034 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8120 -2.9803 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7613 0.0520 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 -0.0169 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 0.4002 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.2348 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9551 -0.6719 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -1.8016 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 -0.7350 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7712 1.7437 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5338 2.0586 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6481 2.9916 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2807 2.0775 4.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6448 2.0014 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 1.4098 4.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 3.3380 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 4.1470 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 2.7389 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 4.2122 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 3.6228 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 4.9901 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 4.8942 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 1.8648 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5288 2.1069 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5076 0.3305 3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0917 -3.0792 4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5227 -0.4995 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4909 -2.5369 -3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -2.0841 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4741 -5.0906 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 -4.1158 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -3.4881 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -8.4824 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -7.9418 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -8.2020 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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3 4 2 0 0 0 0
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6 8 1 0 0 0 0
8 9 2 0 0 0 0
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29 30 2 0 0 0 0
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31 32 1 0 0 0 0
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33 34 1 0 0 0 0
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36 37 1 0 0 0 0
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38 39 1 0 0 0 0
38 40 1 0 0 0 0
32 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
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47 49 2 0 0 0 0
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50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
44 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
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69 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 2 1 0 0 0 0
19 13 1 0 0 0 0
59 54 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
5 81 1 0 0 0 0
6 82 1 1 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
7 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 6 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 1 0 0 0
14 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 6 0 0 0
17 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 6 0 0 0
26101 1 0 0 0 0
27102 1 6 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
31106 1 0 0 0 0
32107 1 1 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
40118 1 0 0 0 0
40119 1 0 0 0 0
43120 1 0 0 0 0
44121 1 1 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 1 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
52132 1 6 0 0 0
53133 1 0 0 0 0
53134 1 0 0 0 0
55135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 0 0 0 0
59139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
64143 1 6 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
68147 1 0 0 0 0
69148 1 6 0 0 0
72149 1 0 0 0 0
73150 1 0 0 0 0
73151 1 0 0 0 0
74152 1 0 0 0 0
74153 1 0 0 0 0
78154 1 0 0 0 0
78155 1 0 0 0 0
78156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008475
> <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@@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([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/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1
> <INCHI_KEY>
OCQCDEXNHUNYCY-BPLSHEKDSA-N
> <FORMULA>
C54H78N10O14
> <MOLECULAR_WEIGHT>
1091.274
> <EXACT_MASS>
1090.569897232
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
115.91395546627302
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
-1.9208554981208295
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7221526334911474
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.103215589857762
> <JCHEM_PKA_STRONGEST_BASIC>
11.36095925206554
> <JCHEM_POLAR_SURFACE_AREA>
380.43999999999994
> <JCHEM_REFRACTIVITY>
286.9159000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-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 NP0008475 ([ADMAdda5]MC‐(H4)YHar)
RDKit 3D
156158 0 0 0 0 0 0 0 0999 V2000
5.2911 -6.8283 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 -6.0743 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -5.0599 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2964 -5.4399 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -3.7410 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 -2.5627 -0.5687 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9526 -2.9345 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 -1.6688 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4488 -2.1362 -1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 -0.4246 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 0.2661 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8998 -0.1907 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1785 -0.0350 2.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3126 -0.7522 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -0.1810 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7043 1.2276 2.2585 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0334 1.3282 2.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7463 1.9257 3.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 1.3159 3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0095 1.7264 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2555 2.0816 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 2.7229 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 3.1154 -0.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0016 2.3233 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 1.3125 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 2.6836 -2.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7218 3.4850 -0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9913 4.2970 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 2.3409 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 1.2085 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 2.2952 0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 2.7481 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9662 4.1234 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 4.8154 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 5.0187 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 5.8089 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 7.1135 -1.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 7.9477 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3070 7.8021 -1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 2.5045 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 3.1953 -2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.4944 -2.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7448 0.2438 -1.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2296 0.1152 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -0.5973 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 -0.7402 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4050 -1.2317 0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.1227 0.5910 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4352 0.9170 1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2359 1.2526 2.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7152 1.2623 4.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3892 0.9300 4.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5635 0.5893 3.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1114 -1.9852 1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0165 -2.8250 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6948 -3.6125 3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1688 -2.8984 1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -0.8875 -2.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8985 -1.9929 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1049 -1.3369 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -0.7978 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 -2.3139 -1.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -3.6252 -2.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2485 -3.6397 -3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -2.6169 -4.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 -4.8062 -4.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 -4.7307 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 -4.3714 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -5.4702 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -5.6341 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -6.3969 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 -7.8279 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1993 -6.6512 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 -7.6142 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -3.5234 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -2.0034 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -2.1814 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8120 -2.9803 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 -3.9612 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7613 0.0520 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 -0.0169 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 0.4002 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 -1.2348 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9551 -0.6719 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -1.8016 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 -0.7350 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7712 1.7437 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5338 2.0586 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6481 2.9916 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2807 2.0775 4.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6448 2.0014 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 1.4098 4.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 3.3380 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 4.1470 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 2.7389 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 4.2122 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 3.6228 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 4.9901 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 4.8942 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 1.8648 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5288 2.1069 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 4.7953 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 4.1511 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 5.8347 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 4.2898 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 4.0400 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 5.5378 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5983 1.6472 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 0.2305 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 0.6430 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4431 -0.7130 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 0.6841 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8664 -2.4420 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3231 -2.2164 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6323 -0.7618 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2481 0.5987 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7171 0.7438 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9098 0.9295 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2726 1.5081 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3435 1.5264 5.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5076 0.3305 3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1033 -2.0841 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4741 -5.0906 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 -4.1158 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -3.4881 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -8.4824 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -7.9418 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -8.2020 -0.4947 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 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
11 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 3
38 39 1 0
38 40 1 0
32 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
52 60 1 0
60 61 1 0
61 62 1 0
61 63 2 0
44 64 1 0
64 65 1 0
64 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
69 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
77 2 1 0
19 13 1 0
59 54 1 0
1 79 1 0
1 80 1 0
5 81 1 0
6 82 1 1
7 83 1 0
7 84 1 0
7 85 1 0
10 86 1 0
11 87 1 6
12 88 1 0
12 89 1 0
13 90 1 1
14 91 1 0
15 92 1 0
16 93 1 6
17 94 1 0
18 95 1 0
18 96 1 0
19 97 1 0
19 98 1 0
22 99 1 0
23100 1 6
26101 1 0
27102 1 6
28103 1 0
28104 1 0
28105 1 0
31106 1 0
32107 1 1
33108 1 0
33109 1 0
34110 1 0
34111 1 0
35112 1 0
35113 1 0
36114 1 0
36115 1 0
39116 1 0
39117 1 0
40118 1 0
40119 1 0
43120 1 0
44121 1 1
45122 1 0
46123 1 0
48124 1 0
48125 1 0
48126 1 0
49127 1 0
50128 1 1
51129 1 0
51130 1 0
51131 1 0
52132 1 6
53133 1 0
53134 1 0
55135 1 0
56136 1 0
57137 1 0
58138 1 0
59139 1 0
62140 1 0
62141 1 0
62142 1 0
64143 1 6
65144 1 0
65145 1 0
65146 1 0
68147 1 0
69148 1 6
72149 1 0
73150 1 0
73151 1 0
74152 1 0
74153 1 0
78154 1 0
78155 1 0
78156 1 0
M END
PDB for NP0008475 ([ADMAdda5]MC‐(H4)YHar)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 5.291 -6.828 -1.677 0.00 0.00 C+0 HETATM 2 C UNK 0 5.051 -6.074 -0.599 0.00 0.00 C+0 HETATM 3 C UNK 0 6.033 -5.060 -0.252 0.00 0.00 C+0 HETATM 4 O UNK 0 7.296 -5.440 -0.342 0.00 0.00 O+0 HETATM 5 N UNK 0 5.874 -3.741 0.164 0.00 0.00 N+0 HETATM 6 C UNK 0 5.461 -2.563 -0.569 0.00 0.00 C+0 HETATM 7 C UNK 0 4.953 -2.934 -1.964 0.00 0.00 C+0 HETATM 8 C UNK 0 6.644 -1.669 -0.841 0.00 0.00 C+0 HETATM 9 O UNK 0 7.449 -2.136 -1.699 0.00 0.00 O+0 HETATM 10 N UNK 0 6.848 -0.425 -0.209 0.00 0.00 N+0 HETATM 11 C UNK 0 5.875 0.266 0.632 0.00 0.00 C+0 HETATM 12 C UNK 0 5.900 -0.191 2.042 0.00 0.00 C+0 HETATM 13 C UNK 0 7.178 -0.035 2.809 0.00 0.00 C+0 HETATM 14 C UNK 0 8.313 -0.752 2.220 0.00 0.00 C+0 HETATM 15 C UNK 0 9.453 -0.181 1.972 0.00 0.00 C+0 HETATM 16 C UNK 0 9.704 1.228 2.259 0.00 0.00 C+0 HETATM 17 O UNK 0 11.033 1.328 2.747 0.00 0.00 O+0 HETATM 18 C UNK 0 8.746 1.926 3.139 0.00 0.00 C+0 HETATM 19 C UNK 0 7.432 1.316 3.359 0.00 0.00 C+0 HETATM 20 C UNK 0 6.010 1.726 0.435 0.00 0.00 C+0 HETATM 21 O UNK 0 7.255 2.082 0.268 0.00 0.00 O+0 HETATM 22 N UNK 0 5.039 2.723 0.407 0.00 0.00 N+0 HETATM 23 C UNK 0 4.088 3.115 -0.581 0.00 0.00 C+0 HETATM 24 C UNK 0 4.002 2.323 -1.789 0.00 0.00 C+0 HETATM 25 O UNK 0 4.709 1.313 -2.022 0.00 0.00 O+0 HETATM 26 O UNK 0 3.085 2.684 -2.776 0.00 0.00 O+0 HETATM 27 C UNK 0 2.722 3.485 -0.042 0.00 0.00 C+0 HETATM 28 C UNK 0 2.991 4.297 1.248 0.00 0.00 C+0 HETATM 29 C UNK 0 1.888 2.341 0.352 0.00 0.00 C+0 HETATM 30 O UNK 0 2.498 1.208 0.302 0.00 0.00 O+0 HETATM 31 N UNK 0 0.567 2.295 0.767 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.656 2.748 0.088 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.966 4.123 0.546 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.181 4.815 0.068 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.229 5.019 -1.411 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.443 5.809 -1.879 0.00 0.00 C+0 HETATM 37 N UNK 0 -3.586 7.114 -1.401 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.726 7.948 -1.048 0.00 0.00 C+0 HETATM 39 N UNK 0 -3.211 9.232 -0.590 0.00 0.00 N+0 HETATM 40 N UNK 0 -1.307 7.802 -1.055 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.583 2.505 -1.351 0.00 0.00 C+0 HETATM 42 O UNK 0 0.168 3.195 -2.108 0.00 0.00 O+0 HETATM 43 N UNK 0 -1.323 1.494 -2.035 0.00 0.00 N+0 HETATM 44 C UNK 0 -1.745 0.244 -1.461 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.230 0.115 -1.765 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.001 -0.597 -1.003 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.434 -0.740 -1.269 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.101 -0.065 -2.369 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.183 -1.482 -0.471 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.574 -1.731 -0.581 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.312 -1.706 -1.856 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.405 -1.232 0.616 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.292 0.236 0.827 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.123 0.591 1.990 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.435 0.917 1.800 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.236 1.253 2.868 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.715 1.262 4.146 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.389 0.930 4.310 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.563 0.589 3.254 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.111 -1.985 1.780 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.017 -2.825 2.393 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.695 -3.612 3.616 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.169 -2.898 1.853 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.967 -0.888 -2.094 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.899 -1.993 -2.529 0.00 0.00 C+0 HETATM 66 C UNK 0 0.105 -1.337 -1.176 0.00 0.00 C+0 HETATM 67 O UNK 0 0.144 -0.798 -0.034 0.00 0.00 O+0 HETATM 68 N UNK 0 1.084 -2.314 -1.467 0.00 0.00 N+0 HETATM 69 C UNK 0 0.846 -3.625 -2.032 0.00 0.00 C+0 HETATM 70 C UNK 0 1.248 -3.640 -3.486 0.00 0.00 C+0 HETATM 71 O UNK 0 1.701 -2.617 -4.006 0.00 0.00 O+0 HETATM 72 O UNK 0 1.098 -4.806 -4.200 0.00 0.00 O+0 HETATM 73 C UNK 0 1.638 -4.731 -1.384 0.00 0.00 C+0 HETATM 74 C UNK 0 2.204 -4.371 -0.033 0.00 0.00 C+0 HETATM 75 C UNK 0 2.910 -5.470 0.627 0.00 0.00 C+0 HETATM 76 O UNK 0 2.656 -5.634 1.888 0.00 0.00 O+0 HETATM 77 N UNK 0 3.843 -6.397 0.095 0.00 0.00 N+0 HETATM 78 C UNK 0 3.463 -7.828 0.331 0.00 0.00 C+0 HETATM 79 H UNK 0 6.199 -6.651 -2.239 0.00 0.00 H+0 HETATM 80 H UNK 0 4.620 -7.614 -2.019 0.00 0.00 H+0 HETATM 81 H UNK 0 6.102 -3.523 1.188 0.00 0.00 H+0 HETATM 82 H UNK 0 4.671 -2.003 -0.050 0.00 0.00 H+0 HETATM 83 H UNK 0 4.249 -2.181 -2.311 0.00 0.00 H+0 HETATM 84 H UNK 0 5.812 -2.980 -2.667 0.00 0.00 H+0 HETATM 85 H UNK 0 4.546 -3.961 -1.895 0.00 0.00 H+0 HETATM 86 H UNK 0 7.761 0.052 -0.347 0.00 0.00 H+0 HETATM 87 H UNK 0 4.847 -0.017 0.261 0.00 0.00 H+0 HETATM 88 H UNK 0 5.121 0.400 2.595 0.00 0.00 H+0 HETATM 89 H UNK 0 5.534 -1.235 2.075 0.00 0.00 H+0 HETATM 90 H UNK 0 6.955 -0.672 3.754 0.00 0.00 H+0 HETATM 91 H UNK 0 8.191 -1.802 1.985 0.00 0.00 H+0 HETATM 92 H UNK 0 10.306 -0.735 1.524 0.00 0.00 H+0 HETATM 93 H UNK 0 9.771 1.744 1.253 0.00 0.00 H+0 HETATM 94 H UNK 0 11.534 2.059 2.319 0.00 0.00 H+0 HETATM 95 H UNK 0 8.648 2.992 2.762 0.00 0.00 H+0 HETATM 96 H UNK 0 9.281 2.078 4.127 0.00 0.00 H+0 HETATM 97 H UNK 0 6.645 2.001 2.911 0.00 0.00 H+0 HETATM 98 H UNK 0 7.188 1.410 4.467 0.00 0.00 H+0 HETATM 99 H UNK 0 5.011 3.338 1.297 0.00 0.00 H+0 HETATM 100 H UNK 0 4.489 4.147 -0.957 0.00 0.00 H+0 HETATM 101 H UNK 0 3.375 2.739 -3.765 0.00 0.00 H+0 HETATM 102 H UNK 0 2.252 4.212 -0.715 0.00 0.00 H+0 HETATM 103 H UNK 0 3.149 3.623 2.088 0.00 0.00 H+0 HETATM 104 H UNK 0 3.828 4.990 1.068 0.00 0.00 H+0 HETATM 105 H UNK 0 2.083 4.894 1.437 0.00 0.00 H+0 HETATM 106 H UNK 0 0.341 1.865 1.732 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.529 2.107 0.446 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.046 4.795 0.392 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.028 4.151 1.691 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.306 5.835 0.549 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.123 4.290 0.431 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.285 4.040 -1.964 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.331 5.538 -1.758 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.370 5.186 -1.787 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.303 5.873 -3.007 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.641 9.895 -0.043 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.185 9.494 -0.830 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.723 7.830 -1.913 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.833 7.662 -0.146 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.598 1.647 -3.048 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.611 0.231 -0.342 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.539 0.643 -2.633 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.550 -1.103 -0.135 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.351 0.592 -2.870 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.443 -0.713 -3.208 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.864 0.684 -2.043 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.616 -1.942 0.371 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.643 -2.884 -0.330 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.866 -2.442 -2.559 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.323 -2.216 -1.628 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.632 -0.762 -2.271 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.460 -1.471 0.349 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.248 0.599 0.915 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.717 0.744 -0.064 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.910 0.930 0.812 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.273 1.508 2.692 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.344 1.526 5.011 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.942 0.929 5.314 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.508 0.331 3.426 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.092 -3.079 4.490 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.600 -3.779 3.690 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.168 -4.628 3.530 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.523 -0.500 -3.064 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.255 -2.639 -1.734 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.807 -1.474 -2.957 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.491 -2.537 -3.428 0.00 0.00 H+0 HETATM 147 H UNK 0 2.103 -2.084 -1.263 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.233 -3.917 -1.954 0.00 0.00 H+0 HETATM 149 H UNK 0 0.229 -5.349 -4.126 0.00 0.00 H+0 HETATM 150 H UNK 0 0.977 -5.630 -1.297 0.00 0.00 H+0 HETATM 151 H UNK 0 2.474 -5.091 -2.046 0.00 0.00 H+0 HETATM 152 H UNK 0 1.292 -4.116 0.589 0.00 0.00 H+0 HETATM 153 H UNK 0 2.831 -3.488 -0.060 0.00 0.00 H+0 HETATM 154 H UNK 0 4.352 -8.482 0.326 0.00 0.00 H+0 HETATM 155 H UNK 0 3.026 -7.942 1.336 0.00 0.00 H+0 HETATM 156 H UNK 0 2.826 -8.202 -0.495 0.00 0.00 H+0 CONECT 1 2 79 80 CONECT 2 1 3 77 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 81 CONECT 6 5 7 8 82 CONECT 7 6 83 84 85 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 86 CONECT 11 10 12 20 87 CONECT 12 11 13 88 89 CONECT 13 12 14 19 90 CONECT 14 13 15 91 CONECT 15 14 16 92 CONECT 16 15 17 18 93 CONECT 17 16 94 CONECT 18 16 19 95 96 CONECT 19 18 13 97 98 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 99 CONECT 23 22 24 27 100 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 101 CONECT 27 23 28 29 102 CONECT 28 27 103 104 105 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 106 CONECT 32 31 33 41 107 CONECT 33 32 34 108 109 CONECT 34 33 35 110 111 CONECT 35 34 36 112 113 CONECT 36 35 37 114 115 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 116 117 CONECT 40 38 118 119 CONECT 41 32 42 43 CONECT 42 41 CONECT 43 41 44 120 CONECT 44 43 45 64 121 CONECT 45 44 46 122 CONECT 46 45 47 123 CONECT 47 46 48 49 CONECT 48 47 124 125 126 CONECT 49 47 50 127 CONECT 50 49 51 52 128 CONECT 51 50 129 130 131 CONECT 52 50 53 60 132 CONECT 53 52 54 133 134 CONECT 54 53 55 59 CONECT 55 54 56 135 CONECT 56 55 57 136 CONECT 57 56 58 137 CONECT 58 57 59 138 CONECT 59 58 54 139 CONECT 60 52 61 CONECT 61 60 62 63 CONECT 62 61 140 141 142 CONECT 63 61 CONECT 64 44 65 66 143 CONECT 65 64 144 145 146 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 147 CONECT 69 68 70 73 148 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 149 CONECT 73 69 74 150 151 CONECT 74 73 75 152 153 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 2 CONECT 78 77 154 155 156 CONECT 79 1 CONECT 80 1 CONECT 81 5 CONECT 82 6 CONECT 83 7 CONECT 84 7 CONECT 85 7 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 17 CONECT 95 18 CONECT 96 18 CONECT 97 19 CONECT 98 19 CONECT 99 22 CONECT 100 23 CONECT 101 26 CONECT 102 27 CONECT 103 28 CONECT 104 28 CONECT 105 28 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 39 CONECT 117 39 CONECT 118 40 CONECT 119 40 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 48 CONECT 125 48 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 51 CONECT 132 52 CONECT 133 53 CONECT 134 53 CONECT 135 55 CONECT 136 56 CONECT 137 57 CONECT 138 58 CONECT 139 59 CONECT 140 62 CONECT 141 62 CONECT 142 62 CONECT 143 64 CONECT 144 65 CONECT 145 65 CONECT 146 65 CONECT 147 68 CONECT 148 69 CONECT 149 72 CONECT 150 73 CONECT 151 73 CONECT 152 74 CONECT 153 74 CONECT 154 78 CONECT 155 78 CONECT 156 78 MASTER 0 0 0 0 0 0 0 0 156 0 316 0 END SMILES for NP0008475 ([ADMAdda5]MC‐(H4)YHar)[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@@]1([H])C([H])=C([H])[C@]([H])(O[H])C([H])([H])C1([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 NP0008475 ([ADMAdda5]MC‐(H4)YHar)InChI=1S/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1 3D Structure for NP0008475 ([ADMAdda5]MC‐(H4)YHar) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H78N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1091.2740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1090.56990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-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,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl}-1,5,12,19-tetramethyl-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](CCCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H]2CC[C@@H](O)C=C2)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](CC1=CC=CC=C1)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OCQCDEXNHUNYCY-BPLSHEKDSA-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 | NPA028713 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
