Showing NP-Card for MC‐HphHty (NP0011729)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:19:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011729 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MC‐HphHty | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-8-(2-phenylethyl)-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. MC‐HphHty is found in Phormidium sp. DVL1003c. Based on a literature review very few articles have been published on (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-15-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011729 (MC‐HphHty)
Mrv1652307012121563D
150153 0 0 0 0 999 V2000
-5.0986 -7.2229 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -5.9554 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 -4.9357 -2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1971 -5.1093 -3.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0053 -3.7835 -1.9644 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6212 -3.6805 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9587 -2.9793 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 -3.0313 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6975 -3.6920 0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9716 -1.8292 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 -0.5154 0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6832 0.4176 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9553 -0.1479 2.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3333 0.7759 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8658 0.5875 4.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1889 1.4293 5.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0123 2.4968 5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5053 2.7266 4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 1.8583 3.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 0.0481 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 -0.8370 -1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 1.3626 -0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 2.2307 0.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4376 1.5312 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 0.3017 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 2.2494 2.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 3.3415 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2100 4.5789 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 3.0792 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 3.3588 -2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 2.5882 -1.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 3.1379 -1.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1860 4.5460 -0.8550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1864 5.1391 -0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9385 5.2786 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 4.3098 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 4.4936 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 5.6100 -4.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 5.8185 -5.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 6.5625 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 6.4231 -2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 2.2219 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 1.9635 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 1.6618 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 0.6255 -0.9500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2847 -0.0963 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 0.4253 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -0.3347 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 -1.6689 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 0.1073 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1564 -0.5238 3.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3297 0.4741 4.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5679 -0.7989 2.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3431 0.4104 2.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6809 -0.0527 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6895 -0.1637 2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9586 -0.6151 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2149 -0.9539 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2145 -0.8476 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9515 -0.3975 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5482 -1.6592 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2245 -2.8415 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 -0.4577 -1.5555 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5761 -1.5528 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 -0.1019 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 0.8098 -3.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 -0.7181 -3.1341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 -2.0010 -2.5889 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5099 -1.8176 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -0.6611 -0.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 -2.8569 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8783 -3.4484 -3.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4302 -4.7479 -2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0826 -7.5458 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9397 0.4604 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9811 1.4040 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7935 -1.1885 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7478 -0.1595 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2151 -0.2676 4.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8282 1.2847 6.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2856 3.1787 6.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1545 3.5821 3.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5483 2.0510 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 1.7976 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 2.7718 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 3.1693 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 3.5396 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 5.4893 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 4.5813 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 4.5163 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 1.6574 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 3.1360 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6843 5.1524 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 4.6463 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 6.1164 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 4.4759 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 3.4107 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 3.7286 -3.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 5.5421 -6.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 7.4848 -4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 7.1967 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 2.1048 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 1.0766 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -1.0537 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.4128 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -2.2435 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7288 -1.5254 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -2.2602 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 1.1084 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8053 -1.4369 3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 1.4523 3.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 0.0644 4.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 0.5974 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1490 -1.3203 3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8563 0.8829 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4733 1.1499 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5592 0.0855 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7726 -0.7099 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2175 -1.3116 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 -1.1171 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2023 -0.3347 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7415 -3.3623 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2838 -2.6743 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1022 -3.5206 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 -0.9327 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -1.5887 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -2.5298 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 -1.3268 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -0.2350 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 -2.6007 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -2.8052 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4719 -3.7142 -4.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -2.8362 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 -6.6803 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -7.4411 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -5.9843 -0.3557 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
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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
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15 16 1 0 0 0 0
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20 21 2 0 0 0 0
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51 53 1 0 0 0 0
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56 57 1 0 0 0 0
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53 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
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73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 2 1 0 0 0 0
19 14 1 0 0 0 0
41 35 1 0 0 0 0
60 55 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 1 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
22 96 1 0 0 0 0
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26 98 1 0 0 0 0
27 99 1 1 0 0 0
28100 1 0 0 0 0
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31103 1 0 0 0 0
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M END
3D MOL for NP0011729 (MC‐HphHty)
RDKit 3D
150153 0 0 0 0 0 0 0 0999 V2000
-5.0986 -7.2229 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -5.9554 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 -4.9357 -2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1971 -5.1093 -3.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0053 -3.7835 -1.9644 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6212 -3.6805 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9587 -2.9793 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 -3.0313 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6975 -3.6920 0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9716 -1.8292 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 -0.5154 0.5031 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6832 0.4176 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9553 -0.1479 2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3333 0.7759 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8658 0.5875 4.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1889 1.4293 5.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0123 2.4968 5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5053 2.7266 4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 1.8583 3.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 0.0481 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 -0.8370 -1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 1.3626 -0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 2.2307 0.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4376 1.5312 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 0.3017 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 2.2494 2.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 3.3415 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2100 4.5789 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 3.0792 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 3.3588 -2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 2.5882 -1.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 3.1379 -1.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1860 4.5460 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 5.1391 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 5.2786 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 4.3098 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 4.4936 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 5.6100 -4.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 5.8185 -5.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 6.5625 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 6.4231 -2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 2.2219 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 1.9635 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 1.6618 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 0.6255 -0.9500 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2847 -0.0963 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 0.4253 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -0.3347 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 -1.6689 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 0.1073 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1564 -0.5238 3.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3297 0.4741 4.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5679 -0.7989 2.5547 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3431 0.4104 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0110 3.4107 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3198 2.1048 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 1.0766 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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11 20 1 0
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20 22 1 0
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19 14 1 0
41 35 1 0
60 55 1 0
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31103 1 0
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33105 1 0
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77148 1 0
77149 1 0
77150 1 0
M END
3D SDF for NP0011729 (MC‐HphHty)
Mrv1652307012121563D
150153 0 0 0 0 999 V2000
-5.0986 -7.2229 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3333 0.7759 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1889 1.4293 5.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2847 -0.0963 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 0.4253 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -0.3347 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 -1.6689 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 0.1073 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1564 -0.5238 3.0210 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3297 0.4741 4.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2850 0.5974 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
32 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
53 61 1 0 0 0 0
61 62 1 0 0 0 0
45 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
65 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 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 2 1 0 0 0 0
19 14 1 0 0 0 0
41 35 1 0 0 0 0
60 55 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
5 80 1 0 0 0 0
6 81 1 1 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
7 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
22 96 1 0 0 0 0
23 97 1 1 0 0 0
26 98 1 0 0 0 0
27 99 1 1 0 0 0
28100 1 0 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
31103 1 0 0 0 0
32104 1 6 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
36109 1 0 0 0 0
37110 1 0 0 0 0
39111 1 0 0 0 0
40112 1 0 0 0 0
41113 1 0 0 0 0
44114 1 0 0 0 0
45115 1 6 0 0 0
46116 1 0 0 0 0
47117 1 0 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
50121 1 0 0 0 0
51122 1 1 0 0 0
52123 1 0 0 0 0
52124 1 0 0 0 0
52125 1 0 0 0 0
53126 1 1 0 0 0
54127 1 0 0 0 0
54128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 0 0 0 0
62134 1 0 0 0 0
62135 1 0 0 0 0
62136 1 0 0 0 0
63137 1 1 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
67141 1 0 0 0 0
68142 1 1 0 0 0
71143 1 0 0 0 0
72144 1 0 0 0 0
72145 1 0 0 0 0
73146 1 0 0 0 0
73147 1 0 0 0 0
77148 1 0 0 0 0
77149 1 0 0 0 0
77150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011729
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(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/C57H73N7O13/c1-33(31-34(2)47(77-8)32-41-17-13-10-14-18-41)19-26-43-35(3)50(67)62-46(56(73)74)29-30-48(66)64(7)38(6)53(70)58-37(5)52(69)61-45(27-22-39-15-11-9-12-16-39)55(72)63-49(57(75)76)36(4)51(68)60-44(54(71)59-43)28-23-40-20-24-42(65)25-21-40/h9-21,24-26,31,34-37,43-47,49,65H,6,22-23,27-30,32H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)/b26-19+,33-31+/t34-,35-,36-,37+,43-,44-,45-,46+,47-,49+/m0/s1
> <INCHI_KEY>
GPSIPJQQMCPLFC-ZOGHLDEHSA-N
> <FORMULA>
C57H73N7O13
> <MOLECULAR_WEIGHT>
1064.247
> <EXACT_MASS>
1063.526635439
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
114.71665681689058
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
4.118465882333334
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.974585470988662
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367976774420599
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289002363515
> <JCHEM_POLAR_SURFACE_AREA>
298.97
> <JCHEM_REFRACTIVITY>
286.896
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011729 (MC‐HphHty)
RDKit 3D
150153 0 0 0 0 0 0 0 0999 V2000
-5.0986 -7.2229 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3333 0.7759 3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3237 3.3415 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4084 0.6255 -0.9500 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2869 0.1073 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0290 7.1967 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3198 2.1048 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 1.0766 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7244 1.4128 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5821 1.1084 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6167 1.4523 3.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 0.0644 4.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 0.5974 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1490 -1.3203 3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.5592 0.0855 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
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28100 1 0
28101 1 0
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33105 1 0
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41113 1 0
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49120 1 0
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67141 1 0
68142 1 1
71143 1 0
72144 1 0
72145 1 0
73146 1 0
73147 1 0
77148 1 0
77149 1 0
77150 1 0
M END
PDB for NP0011729 (MC‐HphHty)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 -5.099 -7.223 -2.252 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.652 -5.955 -2.272 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.619 -4.936 -2.675 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.197 -5.109 -3.831 0.00 0.00 O+0 HETATM 5 N UNK 0 -6.005 -3.784 -1.964 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.621 -3.680 -0.669 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.959 -2.979 -0.854 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.773 -3.031 0.349 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.697 -3.692 0.655 0.00 0.00 O+0 HETATM 10 N UNK 0 -5.972 -1.829 1.012 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.258 -0.515 0.503 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.683 0.418 1.622 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.955 -0.148 2.280 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.333 0.776 3.374 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.866 0.588 4.661 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.189 1.429 5.703 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.012 2.497 5.436 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.505 2.727 4.165 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.155 1.858 3.153 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.197 0.048 -0.359 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.643 -0.837 -1.115 0.00 0.00 O+0 HETATM 22 N UNK 0 -4.743 1.363 -0.453 0.00 0.00 N+0 HETATM 23 C UNK 0 -4.202 2.231 0.540 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.438 1.531 1.611 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.317 0.302 1.611 0.00 0.00 O+0 HETATM 26 O UNK 0 -2.838 2.249 2.644 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.324 3.341 0.013 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.210 4.579 -0.159 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.698 3.079 -1.293 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.465 3.359 -2.309 0.00 0.00 O+0 HETATM 31 N UNK 0 -1.446 2.588 -1.615 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.117 3.138 -1.374 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.186 4.546 -0.855 0.00 0.00 C+0 HETATM 34 C UNK 0 1.186 5.139 -0.675 0.00 0.00 C+0 HETATM 35 C UNK 0 1.938 5.279 -1.960 0.00 0.00 C+0 HETATM 36 C UNK 0 2.799 4.310 -2.393 0.00 0.00 C+0 HETATM 37 C UNK 0 3.456 4.494 -3.608 0.00 0.00 C+0 HETATM 38 C UNK 0 3.274 5.610 -4.392 0.00 0.00 C+0 HETATM 39 O UNK 0 3.908 5.819 -5.605 0.00 0.00 O+0 HETATM 40 C UNK 0 2.396 6.563 -3.913 0.00 0.00 C+0 HETATM 41 C UNK 0 1.723 6.423 -2.714 0.00 0.00 C+0 HETATM 42 C UNK 0 0.472 2.222 -0.325 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.387 1.964 0.612 0.00 0.00 O+0 HETATM 44 N UNK 0 1.717 1.662 -0.233 0.00 0.00 N+0 HETATM 45 C UNK 0 2.408 0.626 -0.950 0.00 0.00 C+0 HETATM 46 C UNK 0 3.285 -0.096 0.075 0.00 0.00 C+0 HETATM 47 C UNK 0 4.396 0.425 0.540 0.00 0.00 C+0 HETATM 48 C UNK 0 5.170 -0.335 1.521 0.00 0.00 C+0 HETATM 49 C UNK 0 4.674 -1.669 1.921 0.00 0.00 C+0 HETATM 50 C UNK 0 6.287 0.107 2.046 0.00 0.00 C+0 HETATM 51 C UNK 0 7.156 -0.524 3.021 0.00 0.00 C+0 HETATM 52 C UNK 0 7.330 0.474 4.198 0.00 0.00 C+0 HETATM 53 C UNK 0 8.568 -0.799 2.555 0.00 0.00 C+0 HETATM 54 C UNK 0 9.343 0.410 2.148 0.00 0.00 C+0 HETATM 55 C UNK 0 10.681 -0.053 1.726 0.00 0.00 C+0 HETATM 56 C UNK 0 11.690 -0.164 2.649 0.00 0.00 C+0 HETATM 57 C UNK 0 12.959 -0.615 2.280 0.00 0.00 C+0 HETATM 58 C UNK 0 13.215 -0.954 0.981 0.00 0.00 C+0 HETATM 59 C UNK 0 12.214 -0.848 0.045 0.00 0.00 C+0 HETATM 60 C UNK 0 10.951 -0.398 0.424 0.00 0.00 C+0 HETATM 61 O UNK 0 8.548 -1.659 1.456 0.00 0.00 O+0 HETATM 62 C UNK 0 9.225 -2.841 1.742 0.00 0.00 C+0 HETATM 63 C UNK 0 1.569 -0.458 -1.556 0.00 0.00 C+0 HETATM 64 C UNK 0 2.576 -1.553 -1.992 0.00 0.00 C+0 HETATM 65 C UNK 0 0.801 -0.102 -2.744 0.00 0.00 C+0 HETATM 66 O UNK 0 1.239 0.810 -3.476 0.00 0.00 O+0 HETATM 67 N UNK 0 -0.411 -0.718 -3.134 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.872 -2.001 -2.589 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.510 -1.818 -1.282 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.639 -0.661 -0.774 0.00 0.00 O+0 HETATM 71 O UNK 0 -2.001 -2.857 -0.528 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.726 -2.622 -3.644 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.878 -3.448 -3.130 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.430 -4.748 -2.531 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.161 -4.939 -2.616 0.00 0.00 O+0 HETATM 76 N UNK 0 -3.282 -5.692 -1.928 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.712 -6.503 -0.859 0.00 0.00 C+0 HETATM 78 H UNK 0 -6.083 -7.546 -2.502 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.373 -7.992 -1.941 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.832 -2.853 -2.461 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.925 -4.717 -0.284 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.392 -2.611 0.081 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.909 -2.248 -1.684 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.732 -3.732 -1.229 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.901 -1.869 2.090 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.185 -0.605 -0.140 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.940 0.460 2.423 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.981 1.404 1.227 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.793 -1.188 2.619 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.748 -0.160 1.511 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.215 -0.268 4.850 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.828 1.285 6.704 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.286 3.179 6.221 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.155 3.582 3.995 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.548 2.051 2.169 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.807 1.798 -1.431 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.030 2.772 1.108 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.203 3.169 2.866 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.579 3.540 0.839 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.602 5.489 -0.093 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.049 4.581 0.565 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.625 4.516 -1.182 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.405 1.657 -2.145 0.00 0.00 H+0 HETATM 104 H UNK 0 0.427 3.136 -2.313 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.684 5.152 -1.642 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.685 4.646 0.130 0.00 0.00 H+0 HETATM 107 H UNK 0 1.173 6.116 -0.177 0.00 0.00 H+0 HETATM 108 H UNK 0 1.825 4.476 -0.023 0.00 0.00 H+0 HETATM 109 H UNK 0 3.011 3.411 -1.840 0.00 0.00 H+0 HETATM 110 H UNK 0 4.139 3.729 -3.966 0.00 0.00 H+0 HETATM 111 H UNK 0 3.571 5.542 -6.504 0.00 0.00 H+0 HETATM 112 H UNK 0 2.202 7.485 -4.482 0.00 0.00 H+0 HETATM 113 H UNK 0 1.029 7.197 -2.354 0.00 0.00 H+0 HETATM 114 H UNK 0 2.320 2.105 0.594 0.00 0.00 H+0 HETATM 115 H UNK 0 3.097 1.077 -1.723 0.00 0.00 H+0 HETATM 116 H UNK 0 2.914 -1.054 0.392 0.00 0.00 H+0 HETATM 117 H UNK 0 4.724 1.413 0.193 0.00 0.00 H+0 HETATM 118 H UNK 0 5.437 -2.244 2.436 0.00 0.00 H+0 HETATM 119 H UNK 0 3.729 -1.525 2.498 0.00 0.00 H+0 HETATM 120 H UNK 0 4.359 -2.260 0.999 0.00 0.00 H+0 HETATM 121 H UNK 0 6.582 1.108 1.667 0.00 0.00 H+0 HETATM 122 H UNK 0 6.805 -1.437 3.512 0.00 0.00 H+0 HETATM 123 H UNK 0 7.617 1.452 3.778 0.00 0.00 H+0 HETATM 124 H UNK 0 7.999 0.064 4.949 0.00 0.00 H+0 HETATM 125 H UNK 0 6.285 0.597 4.597 0.00 0.00 H+0 HETATM 126 H UNK 0 9.149 -1.320 3.358 0.00 0.00 H+0 HETATM 127 H UNK 0 8.856 0.883 1.252 0.00 0.00 H+0 HETATM 128 H UNK 0 9.473 1.150 2.953 0.00 0.00 H+0 HETATM 129 H UNK 0 11.559 0.086 3.691 0.00 0.00 H+0 HETATM 130 H UNK 0 13.773 -0.710 2.988 0.00 0.00 H+0 HETATM 131 H UNK 0 14.217 -1.312 0.675 0.00 0.00 H+0 HETATM 132 H UNK 0 12.437 -1.117 -0.975 0.00 0.00 H+0 HETATM 133 H UNK 0 10.202 -0.335 -0.349 0.00 0.00 H+0 HETATM 134 H UNK 0 8.742 -3.362 2.604 0.00 0.00 H+0 HETATM 135 H UNK 0 10.284 -2.674 2.033 0.00 0.00 H+0 HETATM 136 H UNK 0 9.102 -3.521 0.879 0.00 0.00 H+0 HETATM 137 H UNK 0 0.994 -0.933 -0.736 0.00 0.00 H+0 HETATM 138 H UNK 0 2.612 -1.589 -3.097 0.00 0.00 H+0 HETATM 139 H UNK 0 2.311 -2.530 -1.545 0.00 0.00 H+0 HETATM 140 H UNK 0 3.592 -1.327 -1.627 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.003 -0.235 -3.839 0.00 0.00 H+0 HETATM 142 H UNK 0 0.053 -2.601 -2.476 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.153 -2.805 0.477 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.146 -3.312 -4.314 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.121 -1.852 -4.377 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.472 -3.714 -4.057 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.433 -2.836 -2.429 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.435 -6.680 -0.047 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.270 -7.441 -1.257 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.847 -5.984 -0.356 0.00 0.00 H+0 CONECT 1 2 78 79 CONECT 2 1 3 76 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 80 CONECT 6 5 7 8 81 CONECT 7 6 82 83 84 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 85 CONECT 11 10 12 20 86 CONECT 12 11 13 87 88 CONECT 13 12 14 89 90 CONECT 14 13 15 19 CONECT 15 14 16 91 CONECT 16 15 17 92 CONECT 17 16 18 93 CONECT 18 17 19 94 CONECT 19 18 14 95 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 96 CONECT 23 22 24 27 97 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 98 CONECT 27 23 28 29 99 CONECT 28 27 100 101 102 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 103 CONECT 32 31 33 42 104 CONECT 33 32 34 105 106 CONECT 34 33 35 107 108 CONECT 35 34 36 41 CONECT 36 35 37 109 CONECT 37 36 38 110 CONECT 38 37 39 40 CONECT 39 38 111 CONECT 40 38 41 112 CONECT 41 40 35 113 CONECT 42 32 43 44 CONECT 43 42 CONECT 44 42 45 114 CONECT 45 44 46 63 115 CONECT 46 45 47 116 CONECT 47 46 48 117 CONECT 48 47 49 50 CONECT 49 48 118 119 120 CONECT 50 48 51 121 CONECT 51 50 52 53 122 CONECT 52 51 123 124 125 CONECT 53 51 54 61 126 CONECT 54 53 55 127 128 CONECT 55 54 56 60 CONECT 56 55 57 129 CONECT 57 56 58 130 CONECT 58 57 59 131 CONECT 59 58 60 132 CONECT 60 59 55 133 CONECT 61 53 62 CONECT 62 61 134 135 136 CONECT 63 45 64 65 137 CONECT 64 63 138 139 140 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 141 CONECT 68 67 69 72 142 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 143 CONECT 72 68 73 144 145 CONECT 73 72 74 146 147 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 2 CONECT 77 76 148 149 150 CONECT 78 1 CONECT 79 1 CONECT 80 5 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 7 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 15 CONECT 92 16 CONECT 93 17 CONECT 94 18 CONECT 95 19 CONECT 96 22 CONECT 97 23 CONECT 98 26 CONECT 99 27 CONECT 100 28 CONECT 101 28 CONECT 102 28 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 36 CONECT 110 37 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 47 CONECT 118 49 CONECT 119 49 CONECT 120 49 CONECT 121 50 CONECT 122 51 CONECT 123 52 CONECT 124 52 CONECT 125 52 CONECT 126 53 CONECT 127 54 CONECT 128 54 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 59 CONECT 133 60 CONECT 134 62 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 64 CONECT 139 64 CONECT 140 64 CONECT 141 67 CONECT 142 68 CONECT 143 71 CONECT 144 72 CONECT 145 72 CONECT 146 73 CONECT 147 73 CONECT 148 77 CONECT 149 77 CONECT 150 77 MASTER 0 0 0 0 0 0 0 0 150 0 306 0 END SMILES for NP0011729 (MC‐HphHty)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0011729 (MC‐HphHty)InChI=1S/C57H73N7O13/c1-33(31-34(2)47(77-8)32-41-17-13-10-14-18-41)19-26-43-35(3)50(67)62-46(56(73)74)29-30-48(66)64(7)38(6)53(70)58-37(5)52(69)61-45(27-22-39-15-11-9-12-16-39)55(72)63-49(57(75)76)36(4)51(68)60-44(54(71)59-43)28-23-40-20-24-42(65)25-21-40/h9-21,24-26,31,34-37,43-47,49,65H,6,22-23,27-30,32H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)/b26-19+,33-31+/t34-,35-,36-,37+,43-,44-,45-,46+,47-,49+/m0/s1 3D Structure for NP0011729 (MC‐HphHty) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H73N7O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1064.2470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1063.52664 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-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](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCC2=CC=CC=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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H73N7O13/c1-33(31-34(2)47(77-8)32-41-17-13-10-14-18-41)19-26-43-35(3)50(67)62-46(56(73)74)29-30-48(66)64(7)38(6)53(70)58-37(5)52(69)61-45(27-22-39-15-11-9-12-16-39)55(72)63-49(57(75)76)36(4)51(68)60-44(54(71)59-43)28-23-40-20-24-42(65)25-21-40/h9-21,24-26,31,34-37,43-47,49,65H,6,22-23,27-30,32H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)/b26-19+,33-31+/t34-,35-,36-,37+,43-,44-,45-,46+,47-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GPSIPJQQMCPLFC-ZOGHLDEHSA-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 | NPA028740 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
