Showing NP-Card for [NMe-Ser7]MC‐RY (NP0011669)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:17:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011669 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [NMe-Ser7]MC‐RY | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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. [NMe-Ser7]MC‐RY is found in Microcystis sp. Based on a literature review very few articles have been published on (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011669 ([NMe-Ser7]MC‐RY)
Mrv1652307012121553D
150152 0 0 0 0 999 V2000
10.9497 -0.3900 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0464 -1.2185 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7922 -0.7043 1.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5106 -0.4753 0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5077 0.4672 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6792 0.0045 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6057 0.8993 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4039 2.2709 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2338 2.6805 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2897 1.8238 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6824 -1.4887 2.5335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8513 -1.5486 4.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3953 -0.8761 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -1.5454 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 -2.9267 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 -0.8978 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.4732 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 -0.7706 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1069 -0.5482 -1.5988 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -1.2633 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 -1.0718 -3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -2.2282 -2.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7037 -3.5392 -3.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9037 -4.1778 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 -5.0351 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -5.7083 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -5.4932 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -6.1559 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -4.6308 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.9670 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -1.7013 -2.9483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -1.4354 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -0.2131 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 -2.3362 -1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5344 -3.7582 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -1.8443 -0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6421 -2.5793 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -3.2807 1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -2.5168 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -2.1517 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -1.3594 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -1.5154 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 -0.3441 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6744 -1.0037 -1.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6546 -1.8983 -0.5821 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5377 -1.2390 0.4474 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3555 -0.1845 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 0.3285 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7787 -0.1229 1.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0794 1.3727 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 0.6098 -0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 1.8815 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 2.1729 -2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 2.9662 -0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4777 2.6225 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 3.4363 0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 3.5669 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 3.0167 2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 4.2321 0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1056 4.8277 -0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1307 5.7221 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 3.3055 0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 1.9496 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 3.6618 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 2.8294 2.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 4.9141 1.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1678 4.8087 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8481 3.6797 0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1657 4.3023 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 3.8166 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 5.3770 0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 2.5741 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 1.2073 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 0.4205 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 0.5799 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7632 0.4553 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0790 0.5253 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9354 -0.8626 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5824 -0.0200 3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 0.3263 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4780 -0.0255 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5327 -1.4330 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8331 -1.0785 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5224 0.5639 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1601 2.9309 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 3.7600 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3901 2.1858 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7189 -2.5346 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2048 -0.7927 4.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4851 -2.5359 4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8904 -1.4462 4.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 0.1415 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 -3.4567 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -2.9548 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -3.5624 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 0.1544 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 -2.5205 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -1.4543 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 0.2725 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 -2.4225 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -4.2350 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -3.3356 -4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -5.2294 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -6.3841 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6462 -5.7455 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -4.4737 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 -3.3212 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -1.4886 -3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -2.4367 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 -4.1158 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -4.3746 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 -3.8768 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -0.8175 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.2113 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -3.2104 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 0.2314 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0425 -1.6524 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2239 -0.2429 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3658 -2.2312 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2288 -2.8541 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9214 -0.7876 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2452 -2.0026 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3130 0.1755 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5935 -0.7900 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1378 1.2676 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6278 2.1950 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 0.2640 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 3.8935 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7456 2.0622 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0719 3.5722 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 2.0648 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5408 3.7588 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 5.1000 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 4.0795 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 5.4250 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 6.5904 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 1.9484 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 1.5529 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 1.2705 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 5.7937 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 5.1440 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 4.5680 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 5.7915 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 3.4251 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 5.4216 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 2.8885 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 1.1862 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -0.5218 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 0.5083 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3780 1.2348 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 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
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 3 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
43 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
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64 65 2 0 0 0 0
64 66 1 0 0 0 0
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67 68 1 0 0 0 0
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69 70 2 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
10 5 1 0 0 0 0
75 18 1 0 0 0 0
30 24 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 6 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 6 0 0 0
19 99 1 0 0 0 0
22100 1 1 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 0 0 0 0
28105 1 0 0 0 0
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30107 1 0 0 0 0
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36113 1 6 0 0 0
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76150 1 0 0 0 0
M END
3D MOL for NP0011669 ([NMe-Ser7]MC‐RY)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
10.9497 -0.3900 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0464 -1.2185 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7922 -0.7043 1.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5106 -0.4753 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5077 0.4672 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6792 0.0045 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6057 0.8993 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4039 2.2709 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2338 2.6805 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2897 1.8238 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6824 -1.4887 2.5335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8513 -1.5486 4.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3953 -0.8761 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -1.5454 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 -2.9267 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 -0.8978 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.4732 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 -0.7706 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1069 -0.5482 -1.5988 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -1.2633 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 -1.0718 -3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -2.2282 -2.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7037 -3.5392 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 -4.1778 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 -5.0351 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -5.7083 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -5.4932 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -6.1559 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -4.6308 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.9670 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -1.7013 -2.9483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -1.4354 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -0.2131 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 -2.3362 -1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5344 -3.7582 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -1.8443 -0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6421 -2.5793 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -3.2807 1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -2.5168 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -2.1517 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -1.3594 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -1.5154 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 -0.3441 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6744 -1.0037 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6546 -1.8983 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5377 -1.2390 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3555 -0.1845 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 0.3285 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7787 -0.1229 1.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0794 1.3727 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 0.6098 -0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0
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76150 1 0
M END
3D SDF for NP0011669 ([NMe-Ser7]MC‐RY)
Mrv1652307012121553D
150152 0 0 0 0 999 V2000
10.9497 -0.3900 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0464 -1.2185 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.6792 0.0045 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4039 2.2709 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2338 2.6805 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8155 -2.9267 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3153 -1.4732 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 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
25 26 1 0 0 0 0
26 27 2 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
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 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 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 3 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
43 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
68 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
10 5 1 0 0 0 0
75 18 1 0 0 0 0
30 24 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
3 80 1 1 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
6 83 1 0 0 0 0
7 84 1 0 0 0 0
8 85 1 0 0 0 0
9 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 6 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 0 0 0 0
18 98 1 6 0 0 0
19 99 1 0 0 0 0
22100 1 1 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 0 0 0 0
28105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
34109 1 6 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
36113 1 6 0 0 0
39114 1 0 0 0 0
40115 1 0 0 0 0
43116 1 1 0 0 0
44117 1 0 0 0 0
44118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
49123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
54128 1 6 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 0 0 0 0
59133 1 1 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
61136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
68144 1 1 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
75147 1 1 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011669
> <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@@]([H])(N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[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])(OC([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/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)58-37(14-11-23-55-52(53)54)47(69)61-43(51(74)75)31(4)45(67)60-39(48(70)57-36)25-34-16-18-35(64)19-17-34/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,67)(H,61,69)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1
> <INCHI_KEY>
FITCZJBNFWEOSI-SNPRYZSRSA-N
> <FORMULA>
C52H74N10O14
> <MOLECULAR_WEIGHT>
1063.22
> <EXACT_MASS>
1062.538597103
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
111.8179913497622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.92
> <JCHEM_LOGP>
-2.3258388530413185
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6196612799536685
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0158798439412613
> <JCHEM_PKA_STRONGEST_BASIC>
10.820066040841018
> <JCHEM_POLAR_SURFACE_AREA>
383.59999999999997
> <JCHEM_REFRACTIVITY>
277.3327000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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 NP0011669 ([NMe-Ser7]MC‐RY)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
10.9497 -0.3900 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0464 -1.2185 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7922 -0.7043 1.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5106 -0.4753 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5077 0.4672 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6792 0.0045 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6057 0.8993 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4039 2.2709 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2338 2.6805 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2897 1.8238 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6824 -1.4887 2.5335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8513 -1.5486 4.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3953 -0.8761 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -1.5454 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 -2.9267 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 -0.8978 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.4732 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 -0.7706 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1069 -0.5482 -1.5988 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -1.2633 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 -1.0718 -3.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -2.2282 -2.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7037 -3.5392 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 -4.1778 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 -5.0351 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -5.7083 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -5.4932 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 -6.1559 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -4.6308 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -3.9670 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -1.7013 -2.9483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -1.4354 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -0.2131 -2.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 -2.3362 -1.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5344 -3.7582 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -1.8443 -0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6421 -2.5793 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -3.2807 1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -2.5168 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9031 -1.3594 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -1.5154 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 -0.3441 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6744 -1.0037 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6546 -1.8983 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5377 -1.2390 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3555 -0.1845 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3562 0.3285 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7787 -0.1229 1.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0794 1.3727 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 0.6098 -0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 1.8815 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 2.1729 -2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 2.9662 -0.9108 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4777 2.6225 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 3.4363 0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4764 3.5669 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 3.0167 2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 4.2321 0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1056 4.8277 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 5.7221 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 3.3055 0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 1.9496 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 3.6618 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 2.8294 2.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 4.9141 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 4.8087 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 3.6797 0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1657 4.3023 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 3.8166 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 5.3770 0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 2.5741 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 1.2073 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 0.4205 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 0.5799 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7632 0.4553 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0790 0.5253 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9354 -0.8626 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5824 -0.0200 3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7826 0.3263 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4780 -0.0255 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5327 -1.4330 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8331 -1.0785 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5224 0.5639 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1601 2.9309 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0694 3.7600 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3901 2.1858 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7189 -2.5346 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2048 -0.7927 4.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4851 -2.5359 4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8904 -1.4462 4.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2237 0.1415 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 -3.4567 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -2.9548 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -3.5624 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 0.1544 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 -2.5205 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -1.4543 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 0.2725 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 -2.4225 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -4.2350 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -3.3356 -4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -5.2294 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -6.3841 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6462 -5.7455 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -4.4737 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 -3.3212 -3.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -1.4886 -3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -2.4367 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 -4.1158 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -4.3746 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 -3.8768 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -0.8175 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.2113 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -3.2104 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 0.2314 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0425 -1.6524 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2239 -0.2429 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3658 -2.2312 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2288 -2.8541 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9214 -0.7876 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2452 -2.0026 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3130 0.1755 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5935 -0.7900 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1378 1.2676 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6278 2.1950 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 0.2640 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 3.8935 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7456 2.0622 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0719 3.5722 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 2.0648 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5408 3.7588 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 5.1000 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 4.0795 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2909 5.7915 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 3.4251 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 5.4216 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 2.8885 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 1.1862 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 -0.5218 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 0.5083 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3780 1.2348 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 2 0
22 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
36 40 1 0
40 41 1 0
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41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 3
48 49 1 0
48 50 1 0
43 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
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64 65 2 0
64 66 1 0
66 67 1 0
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72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
10 5 1 0
75 18 1 0
30 24 1 0
1 77 1 0
1 78 1 0
1 79 1 0
3 80 1 1
4 81 1 0
4 82 1 0
6 83 1 0
7 84 1 0
8 85 1 0
9 86 1 0
10 87 1 0
11 88 1 6
12 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
15 93 1 0
15 94 1 0
15 95 1 0
16 96 1 0
17 97 1 0
18 98 1 6
19 99 1 0
22100 1 1
23101 1 0
23102 1 0
25103 1 0
26104 1 0
28105 1 0
29106 1 0
30107 1 0
31108 1 0
34109 1 6
35110 1 0
35111 1 0
35112 1 0
36113 1 6
39114 1 0
40115 1 0
43116 1 1
44117 1 0
44118 1 0
45119 1 0
45120 1 0
46121 1 0
46122 1 0
49123 1 0
49124 1 0
50125 1 0
50126 1 0
51127 1 0
54128 1 6
55129 1 0
55130 1 0
55131 1 0
56132 1 0
59133 1 1
60134 1 0
60135 1 0
61136 1 0
63137 1 0
63138 1 0
63139 1 0
66140 1 0
66141 1 0
67142 1 0
67143 1 0
68144 1 1
71145 1 0
72146 1 0
75147 1 1
76148 1 0
76149 1 0
76150 1 0
M END
PDB for NP0011669 ([NMe-Ser7]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 10.950 -0.390 2.721 0.00 0.00 C+0 HETATM 2 O UNK 0 10.046 -1.218 2.107 0.00 0.00 O+0 HETATM 3 C UNK 0 8.792 -0.704 1.903 0.00 0.00 C+0 HETATM 4 C UNK 0 8.511 -0.475 0.414 0.00 0.00 C+0 HETATM 5 C UNK 0 9.508 0.467 -0.122 0.00 0.00 C+0 HETATM 6 C UNK 0 10.679 0.005 -0.719 0.00 0.00 C+0 HETATM 7 C UNK 0 11.606 0.899 -1.206 0.00 0.00 C+0 HETATM 8 C UNK 0 11.404 2.271 -1.118 0.00 0.00 C+0 HETATM 9 C UNK 0 10.234 2.680 -0.521 0.00 0.00 C+0 HETATM 10 C UNK 0 9.290 1.824 -0.025 0.00 0.00 C+0 HETATM 11 C UNK 0 7.682 -1.489 2.534 0.00 0.00 C+0 HETATM 12 C UNK 0 7.851 -1.549 4.013 0.00 0.00 C+0 HETATM 13 C UNK 0 6.395 -0.876 2.096 0.00 0.00 C+0 HETATM 14 C UNK 0 5.492 -1.545 1.375 0.00 0.00 C+0 HETATM 15 C UNK 0 5.816 -2.927 1.026 0.00 0.00 C+0 HETATM 16 C UNK 0 4.259 -0.898 0.954 0.00 0.00 C+0 HETATM 17 C UNK 0 3.315 -1.473 0.250 0.00 0.00 C+0 HETATM 18 C UNK 0 2.081 -0.771 -0.156 0.00 0.00 C+0 HETATM 19 N UNK 0 2.107 -0.548 -1.599 0.00 0.00 N+0 HETATM 20 C UNK 0 1.446 -1.263 -2.586 0.00 0.00 C+0 HETATM 21 O UNK 0 1.848 -1.072 -3.801 0.00 0.00 O+0 HETATM 22 C UNK 0 0.324 -2.228 -2.416 0.00 0.00 C+0 HETATM 23 C UNK 0 0.704 -3.539 -3.067 0.00 0.00 C+0 HETATM 24 C UNK 0 1.904 -4.178 -2.505 0.00 0.00 C+0 HETATM 25 C UNK 0 1.738 -5.035 -1.430 0.00 0.00 C+0 HETATM 26 C UNK 0 2.788 -5.708 -0.831 0.00 0.00 C+0 HETATM 27 C UNK 0 4.044 -5.493 -1.352 0.00 0.00 C+0 HETATM 28 O UNK 0 5.125 -6.156 -0.774 0.00 0.00 O+0 HETATM 29 C UNK 0 4.215 -4.631 -2.434 0.00 0.00 C+0 HETATM 30 C UNK 0 3.145 -3.967 -3.017 0.00 0.00 C+0 HETATM 31 N UNK 0 -0.914 -1.701 -2.948 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.128 -1.435 -2.333 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.531 -0.213 -2.402 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.045 -2.336 -1.605 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.534 -3.758 -1.526 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.447 -1.844 -0.229 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.642 -2.579 0.826 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.256 -3.281 1.658 0.00 0.00 O+0 HETATM 39 O UNK 0 -1.278 -2.517 0.918 0.00 0.00 O+0 HETATM 40 N UNK 0 -4.827 -2.152 0.033 0.00 0.00 N+0 HETATM 41 C UNK 0 -5.903 -1.359 0.450 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.305 -1.515 1.676 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.687 -0.344 -0.293 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.674 -1.004 -1.239 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.655 -1.898 -0.582 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.538 -1.239 0.447 0.00 0.00 C+0 HETATM 47 N UNK 0 -10.355 -0.185 -0.062 0.00 0.00 N+0 HETATM 48 C UNK 0 -11.356 0.329 0.515 0.00 0.00 C+0 HETATM 49 N UNK 0 -11.779 -0.123 1.790 0.00 0.00 N+0 HETATM 50 N UNK 0 -12.079 1.373 -0.106 0.00 0.00 N+0 HETATM 51 N UNK 0 -5.883 0.610 -0.992 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.166 1.882 -1.466 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.620 2.173 -2.613 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.974 2.966 -0.911 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.478 2.623 -1.028 0.00 0.00 C+0 HETATM 56 N UNK 0 -6.660 3.436 0.396 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.476 3.567 1.089 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.435 3.017 2.261 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.203 4.232 0.754 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.106 4.828 -0.600 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.131 5.722 -0.829 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.086 3.305 1.000 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.288 1.950 0.534 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.889 3.662 1.641 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.393 2.829 2.485 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.124 4.914 1.444 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.168 4.809 0.293 0.00 0.00 C+0 HETATM 68 C UNK 0 0.848 3.680 0.462 0.00 0.00 C+0 HETATM 69 C UNK 0 2.166 4.302 0.071 0.00 0.00 C+0 HETATM 70 O UNK 0 2.779 3.817 -0.904 0.00 0.00 O+0 HETATM 71 O UNK 0 2.645 5.377 0.797 0.00 0.00 O+0 HETATM 72 N UNK 0 0.537 2.574 -0.422 0.00 0.00 N+0 HETATM 73 C UNK 0 0.692 1.207 -0.155 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.240 0.421 -0.442 0.00 0.00 O+0 HETATM 75 C UNK 0 1.922 0.580 0.467 0.00 0.00 C+0 HETATM 76 C UNK 0 1.763 0.455 1.949 0.00 0.00 C+0 HETATM 77 H UNK 0 11.079 0.525 2.073 0.00 0.00 H+0 HETATM 78 H UNK 0 11.935 -0.863 2.883 0.00 0.00 H+0 HETATM 79 H UNK 0 10.582 -0.020 3.690 0.00 0.00 H+0 HETATM 80 H UNK 0 8.783 0.326 2.337 0.00 0.00 H+0 HETATM 81 H UNK 0 7.478 -0.026 0.353 0.00 0.00 H+0 HETATM 82 H UNK 0 8.533 -1.433 -0.135 0.00 0.00 H+0 HETATM 83 H UNK 0 10.833 -1.079 -0.789 0.00 0.00 H+0 HETATM 84 H UNK 0 12.522 0.564 -1.675 0.00 0.00 H+0 HETATM 85 H UNK 0 12.160 2.931 -1.514 0.00 0.00 H+0 HETATM 86 H UNK 0 10.069 3.760 -0.449 0.00 0.00 H+0 HETATM 87 H UNK 0 8.390 2.186 0.432 0.00 0.00 H+0 HETATM 88 H UNK 0 7.719 -2.535 2.153 0.00 0.00 H+0 HETATM 89 H UNK 0 7.205 -0.793 4.551 0.00 0.00 H+0 HETATM 90 H UNK 0 7.485 -2.536 4.412 0.00 0.00 H+0 HETATM 91 H UNK 0 8.890 -1.446 4.369 0.00 0.00 H+0 HETATM 92 H UNK 0 6.224 0.142 2.392 0.00 0.00 H+0 HETATM 93 H UNK 0 5.056 -3.457 0.436 0.00 0.00 H+0 HETATM 94 H UNK 0 6.769 -2.955 0.424 0.00 0.00 H+0 HETATM 95 H UNK 0 6.000 -3.562 1.947 0.00 0.00 H+0 HETATM 96 H UNK 0 4.119 0.154 1.250 0.00 0.00 H+0 HETATM 97 H UNK 0 3.467 -2.521 -0.039 0.00 0.00 H+0 HETATM 98 H UNK 0 1.240 -1.454 0.118 0.00 0.00 H+0 HETATM 99 H UNK 0 2.722 0.273 -1.887 0.00 0.00 H+0 HETATM 100 H UNK 0 0.261 -2.422 -1.328 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.160 -4.235 -3.142 0.00 0.00 H+0 HETATM 102 H UNK 0 0.963 -3.336 -4.152 0.00 0.00 H+0 HETATM 103 H UNK 0 0.750 -5.229 -0.987 0.00 0.00 H+0 HETATM 104 H UNK 0 2.648 -6.384 0.018 0.00 0.00 H+0 HETATM 105 H UNK 0 5.646 -5.745 -0.013 0.00 0.00 H+0 HETATM 106 H UNK 0 5.222 -4.474 -2.838 0.00 0.00 H+0 HETATM 107 H UNK 0 3.367 -3.321 -3.855 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.843 -1.489 -3.997 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.032 -2.437 -2.158 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.481 -4.116 -2.592 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.339 -4.375 -1.064 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.605 -3.877 -0.976 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.131 -0.818 -0.142 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.774 -2.211 1.738 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.021 -3.210 -0.110 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.308 0.231 0.422 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.043 -1.652 -1.907 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.224 -0.243 -1.821 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.366 -2.231 -1.401 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.229 -2.854 -0.214 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.921 -0.788 1.277 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.245 -2.003 0.883 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.313 0.176 2.675 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.594 -0.790 1.915 0.00 0.00 H+0 HETATM 125 H UNK 0 -13.138 1.268 -0.119 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.628 2.195 -0.528 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.885 0.264 -1.184 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.933 3.894 -1.578 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.746 2.062 -0.118 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.072 3.572 -0.971 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.713 2.065 -1.927 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.541 3.759 0.953 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.134 5.100 1.483 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.990 4.080 -1.415 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.158 5.425 -0.629 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.835 6.590 -1.180 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.296 1.948 -0.565 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.205 1.553 0.994 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.472 1.270 0.864 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.758 5.794 1.270 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.525 5.144 2.349 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.760 4.568 -0.621 0.00 0.00 H+0 HETATM 143 H UNK 0 0.291 5.792 0.145 0.00 0.00 H+0 HETATM 144 H UNK 0 0.871 3.425 1.520 0.00 0.00 H+0 HETATM 145 H UNK 0 2.582 5.422 1.790 0.00 0.00 H+0 HETATM 146 H UNK 0 0.149 2.889 -1.368 0.00 0.00 H+0 HETATM 147 H UNK 0 2.811 1.186 0.233 0.00 0.00 H+0 HETATM 148 H UNK 0 2.121 -0.522 2.330 0.00 0.00 H+0 HETATM 149 H UNK 0 0.698 0.508 2.272 0.00 0.00 H+0 HETATM 150 H UNK 0 2.378 1.235 2.453 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 CONECT 3 2 4 11 80 CONECT 4 3 5 81 82 CONECT 5 4 6 10 CONECT 6 5 7 83 CONECT 7 6 8 84 CONECT 8 7 9 85 CONECT 9 8 10 86 CONECT 10 9 5 87 CONECT 11 3 12 13 88 CONECT 12 11 89 90 91 CONECT 13 11 14 92 CONECT 14 13 15 16 CONECT 15 14 93 94 95 CONECT 16 14 17 96 CONECT 17 16 18 97 CONECT 18 17 19 75 98 CONECT 19 18 20 99 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 31 100 CONECT 23 22 24 101 102 CONECT 24 23 25 30 CONECT 25 24 26 103 CONECT 26 25 27 104 CONECT 27 26 28 29 CONECT 28 27 105 CONECT 29 27 30 106 CONECT 30 29 24 107 CONECT 31 22 32 108 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 109 CONECT 35 34 110 111 112 CONECT 36 34 37 40 113 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 114 CONECT 40 36 41 115 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 51 116 CONECT 44 43 45 117 118 CONECT 45 44 46 119 120 CONECT 46 45 47 121 122 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 123 124 CONECT 50 48 125 126 CONECT 51 43 52 127 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 128 CONECT 55 54 129 130 131 CONECT 56 54 57 132 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 62 133 CONECT 60 59 61 134 135 CONECT 61 60 136 CONECT 62 59 63 64 CONECT 63 62 137 138 139 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 140 141 CONECT 67 66 68 142 143 CONECT 68 67 69 72 144 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 145 CONECT 72 68 73 146 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 18 147 CONECT 76 75 148 149 150 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 3 CONECT 81 4 CONECT 82 4 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 15 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 18 CONECT 99 19 CONECT 100 22 CONECT 101 23 CONECT 102 23 CONECT 103 25 CONECT 104 26 CONECT 105 28 CONECT 106 29 CONECT 107 30 CONECT 108 31 CONECT 109 34 CONECT 110 35 CONECT 111 35 CONECT 112 35 CONECT 113 36 CONECT 114 39 CONECT 115 40 CONECT 116 43 CONECT 117 44 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 54 CONECT 129 55 CONECT 130 55 CONECT 131 55 CONECT 132 56 CONECT 133 59 CONECT 134 60 CONECT 135 60 CONECT 136 61 CONECT 137 63 CONECT 138 63 CONECT 139 63 CONECT 140 66 CONECT 141 66 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 71 CONECT 146 72 CONECT 147 75 CONECT 148 76 CONECT 149 76 CONECT 150 76 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0011669 ([NMe-Ser7]MC‐RY)[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@@]([H])(N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[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])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0011669 ([NMe-Ser7]MC‐RY)InChI=1S/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)58-37(14-11-23-55-52(53)54)47(69)61-43(51(74)75)31(4)45(67)60-39(48(70)57-36)25-34-16-18-35(64)19-17-34/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,67)(H,61,69)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1 3D Structure for NP0011669 ([NMe-Ser7]MC‐RY) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H74N10O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1063.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1062.53860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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 | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H74N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)58-37(14-11-23-55-52(53)54)47(69)61-43(51(74)75)31(4)45(67)60-39(48(70)57-36)25-34-16-18-35(64)19-17-34/h8-10,12-13,15-20,24,29-32,36-41,43,63-64H,11,14,21-23,25-27H2,1-7H3,(H,56,71)(H,57,70)(H,58,68)(H,59,66)(H,60,67)(H,61,69)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,41-,43+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FITCZJBNFWEOSI-SNPRYZSRSA-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 | NPA028733 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
