Showing NP-Card for micropeptin DR1056 (NP0039739)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:05:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | micropeptin DR1056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}pentanediimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. micropeptin DR1056 is found in Microcystis aeruginosa. micropeptin DR1056 was first documented in 2010 (Adiv, S., et al.). Based on a literature review very few articles have been published on (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-6,13,16,21-tetrahydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}pentanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039739 (micropeptin DR1056)
Mrv1652306212100053D
148152 0 0 0 0 999 V2000
-0.0194 -3.9620 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -3.5753 1.1118 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5898 -3.1254 0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5666 -4.3092 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -2.4643 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -3.1712 -1.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 -4.0124 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -4.2778 -2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -4.5682 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2931 -5.3865 -4.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7564 -4.5269 -5.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -3.8025 -5.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -2.9851 -6.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 -2.8856 -8.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -3.6056 -8.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -4.4224 -7.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -5.3602 -3.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 -6.5920 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 -4.9751 -2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -5.6835 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -3.6347 -3.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6873 -3.8058 -5.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9600 -2.4899 -5.7868 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3731 -2.8076 -7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3712 -3.0935 -2.6316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -2.3552 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -2.1890 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -1.8907 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3287 -1.8180 -0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6944 -3.1184 -1.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7846 -3.3625 -2.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9560 -4.7088 -3.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -2.8126 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -2.5396 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 -3.4948 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 -1.0740 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9833 -0.8860 3.9348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8496 -0.9833 4.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 0.1792 5.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.0985 6.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 -1.1412 6.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 -1.1764 7.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -2.3040 6.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -2.2232 5.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.5906 2.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 0.6988 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 1.4801 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 1.0706 1.7546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2296 2.4366 2.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 2.7930 2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 1.9704 2.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 4.2044 3.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6555 4.6673 3.0302 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0621 5.9764 3.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7010 7.2218 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 8.3866 3.5271 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 7.2367 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 5.1718 2.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 6.2154 3.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 6.2709 4.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 7.3565 2.7443 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6035 7.2215 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 7.5144 3.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1432 6.2272 2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 5.5941 4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 4.3664 3.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 3.7725 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 2.5158 2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 4.3997 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 5.6310 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 0.8194 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7820 1.2507 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.5895 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6165 -6.1501 -5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 -5.9406 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -3.8678 -4.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2858 -2.4260 -6.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 -2.2492 -8.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -3.5315 -9.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -4.9777 -7.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -6.3452 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 -7.1268 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -7.2598 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 -2.9317 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -4.3283 -5.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7943 -1.9614 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5716 -3.3249 -7.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 -3.4465 -7.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 -2.0477 -6.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5326 -1.1717 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -0.8881 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 -0.9887 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 -1.6263 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -3.9576 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 -3.0940 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 -2.7254 -3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 -5.2408 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 -3.8084 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -0.5022 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 0.1102 4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7801 -1.5867 4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 1.1565 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 0.9996 6.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -2.0992 7.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 -3.2770 6.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 -3.1393 5.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -1.2060 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 0.4062 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 3.0887 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 4.0891 4.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 3.8921 3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 4.7271 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1548 5.9854 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 6.0452 4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 9.2618 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 8.4133 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 5.2326 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 8.2831 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 7.3358 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8003 8.2420 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 7.9270 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 6.0409 5.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 3.8629 4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 2.0518 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 3.9283 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 6.1142 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 1.3821 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 0.5844 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 2.2779 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 1.2118 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
35 37 1 0 0 0 0
15 16 2 0 0 0 0
37 38 1 0 0 0 0
16 11 1 0 0 0 0
38 39 1 0 0 0 0
5 3 1 0 0 0 0
39 40 2 0 0 0 0
17 19 1 0 0 0 0
40 41 1 0 0 0 0
75 5 1 0 0 0 0
41 42 2 0 0 0 0
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42 44 1 0 0 0 0
3 4 1 0 0 0 0
44 45 2 0 0 0 0
45 39 1 0 0 0 0
7 9 1 0 0 0 0
35 36 2 0 0 0 0
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9 17 1 0 0 0 0
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10 11 1 0 0 0 0
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11 12 2 0 0 0 0
59 60 1 0 0 0 0
29 34 1 0 0 0 0
60 62 1 0 0 0 0
62 64 1 0 0 0 0
29 30 1 0 0 0 0
64 65 1 0 0 0 0
12 13 1 0 0 0 0
65 66 2 0 0 0 0
30 31 1 0 0 0 0
66 67 1 0 0 0 0
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67 68 2 0 0 0 0
31 32 1 0 0 0 0
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26 32 1 0 0 0 0
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71 65 1 0 0 0 0
13 14 2 0 0 0 0
68 69 1 0 0 0 0
32 33 1 0 0 0 0
62 63 1 0 0 0 0
6 7 1 0 0 0 0
27 28 2 0 0 0 0
34 35 1 0 0 0 0
60 61 2 0 0 0 0
5 86 1 6 0 0 0
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9 88 1 6 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
3 82 1 1 0 0 0
4 83 1 0 0 0 0
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16 95 1 0 0 0 0
21 99 1 6 0 0 0
22100 1 0 0 0 0
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23102 1 1 0 0 0
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29109 1 1 0 0 0
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69142 1 0 0 0 0
63137 1 0 0 0 0
M END
3D MOL for NP0039739 (micropeptin DR1056)
RDKit 3D
148152 0 0 0 0 0 0 0 0999 V2000
-0.0194 -3.9620 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -3.5753 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -3.1254 0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5666 -4.3092 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -2.4643 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -3.1712 -1.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 -4.0124 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -4.2778 -2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -4.5682 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2931 -5.3865 -4.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7564 -4.5269 -5.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -3.8025 -5.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -2.9851 -6.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 -2.8856 -8.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -3.6056 -8.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -4.4224 -7.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -5.3602 -3.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 -6.5920 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 -4.9751 -2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -5.6835 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -3.6347 -3.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6873 -3.8058 -5.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -2.4899 -5.7868 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3731 -2.8076 -7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -1.5474 -5.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -3.0935 -2.6316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -2.3552 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -2.1890 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -1.8907 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3287 -1.8180 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -3.1184 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 -3.3625 -2.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9560 -4.7088 -3.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -2.8126 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -2.5396 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 -3.4948 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 -1.0740 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9833 -0.8860 3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 -0.9833 4.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 0.1792 5.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.0985 6.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 -1.1412 6.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 -1.1764 7.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -2.3040 6.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -2.2232 5.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.5906 2.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 0.6988 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 1.4801 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 1.0706 1.7546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2296 2.4366 2.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 2.7930 2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 1.9704 2.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 4.2044 3.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6555 4.6673 3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 5.9764 3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
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63137 1 0
M END
3D SDF for NP0039739 (micropeptin DR1056)
Mrv1652306212100053D
148152 0 0 0 0 999 V2000
-0.0194 -3.9620 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4294 3.7725 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 2.5158 2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 4.3997 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 1 0 0 0 0
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50 51 1 0 0 0 0
7 8 2 0 0 0 0
51 53 1 0 0 0 0
23 25 1 0 0 0 0
51 52 2 0 0 0 0
5 6 1 0 0 0 0
53 59 1 0 0 0 0
21 26 1 0 0 0 0
53 54 1 0 0 0 0
9 17 1 0 0 0 0
54 55 1 0 0 0 0
26 27 1 0 0 0 0
55 56 1 0 0 0 0
10 11 1 0 0 0 0
56 57 1 0 0 0 0
27 29 1 0 0 0 0
56 58 2 0 0 0 0
11 12 2 0 0 0 0
59 60 1 0 0 0 0
29 34 1 0 0 0 0
60 62 1 0 0 0 0
62 64 1 0 0 0 0
29 30 1 0 0 0 0
64 65 1 0 0 0 0
12 13 1 0 0 0 0
65 66 2 0 0 0 0
30 31 1 0 0 0 0
66 67 1 0 0 0 0
75 76 2 0 0 0 0
67 68 2 0 0 0 0
31 32 1 0 0 0 0
68 70 1 0 0 0 0
26 32 1 0 0 0 0
70 71 2 0 0 0 0
71 65 1 0 0 0 0
13 14 2 0 0 0 0
68 69 1 0 0 0 0
32 33 1 0 0 0 0
62 63 1 0 0 0 0
6 7 1 0 0 0 0
27 28 2 0 0 0 0
34 35 1 0 0 0 0
60 61 2 0 0 0 0
5 86 1 6 0 0 0
6 87 1 0 0 0 0
9 88 1 6 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
3 82 1 1 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
2 80 1 0 0 0 0
2 81 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
12 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
16 95 1 0 0 0 0
21 99 1 6 0 0 0
22100 1 0 0 0 0
22101 1 0 0 0 0
23102 1 1 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
29109 1 1 0 0 0
34116 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 6 0 0 0
33115 1 0 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
38119 1 0 0 0 0
40120 1 0 0 0 0
41121 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
43122 1 0 0 0 0
46125 1 0 0 0 0
49126 1 1 0 0 0
72145 1 1 0 0 0
73146 1 0 0 0 0
73147 1 0 0 0 0
73148 1 0 0 0 0
50127 1 0 0 0 0
53128 1 1 0 0 0
59135 1 0 0 0 0
54129 1 0 0 0 0
54130 1 0 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
62136 1 1 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
66140 1 0 0 0 0
67141 1 0 0 0 0
70143 1 0 0 0 0
71144 1 0 0 0 0
69142 1 0 0 0 0
63137 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039739
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H72N8O14/c1-7-30(4)45-54(75)76-31(5)46(60-47(68)37(21-23-43(55)66)56-50(71)42(65)28-34-15-19-36(64)20-16-34)51(72)58-39(26-33-13-17-35(63)18-14-33)48(69)57-38-22-24-44(67)62(52(38)73)41(25-29(2)3)53(74)61(6)40(49(70)59-45)27-32-11-9-8-10-12-32/h8-20,29-31,37-42,44-46,63-65,67H,7,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1
> <INCHI_KEY>
ZAZDUJCSUMWDHI-IMBXHZEMSA-N
> <FORMULA>
C54H72N8O14
> <MOLECULAR_WEIGHT>
1057.212
> <EXACT_MASS>
1056.51679903
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
109.09961921125156
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide
> <ALOGPS_LOGP>
2.01
> <JCHEM_LOGP>
1.4980191026666665
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.795998490687387
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.198941555009887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6282437993424432
> <JCHEM_POLAR_SURFACE_AREA>
336.43000000000006
> <JCHEM_REFRACTIVITY>
273.81960000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.71e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039739 (micropeptin DR1056)
RDKit 3D
148152 0 0 0 0 0 0 0 0999 V2000
-0.0194 -3.9620 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 -3.5753 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -3.1254 0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5666 -4.3092 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -2.4643 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -3.1712 -1.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 -4.0124 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -4.2778 -2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -4.5682 -3.6970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2931 -5.3865 -4.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7564 -4.5269 -5.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -3.8025 -5.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -2.9851 -6.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 -2.8856 -8.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -3.6056 -8.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -4.4224 -7.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -5.3602 -3.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 -6.5920 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 -4.9751 -2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -5.6835 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -3.6347 -3.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6873 -3.8058 -5.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -2.4899 -5.7868 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3731 -2.8076 -7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 -1.5474 -5.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -3.0935 -2.6316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -2.3552 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -2.1890 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -1.8907 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3287 -1.8180 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6944 -3.1184 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 -3.3625 -2.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9560 -4.7088 -3.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -2.8126 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -2.5396 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 -3.4948 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 -1.0740 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9833 -0.8860 3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 -0.9833 4.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 0.1792 5.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.0985 6.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 -1.1412 6.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 -1.1764 7.5758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -2.3040 6.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -2.2232 5.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -0.5906 2.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 0.6988 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 1.4801 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 1.0706 1.7546 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2296 2.4366 2.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 2.7930 2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 1.9704 2.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 4.2044 3.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6555 4.6673 3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 5.9764 3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 7.2218 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 8.3866 3.5271 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 7.2367 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 5.1718 2.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 6.2154 3.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 6.2709 4.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 7.3565 2.7443 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6035 7.2215 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 7.5144 3.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 6.2272 2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 5.5941 4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 4.3664 3.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 3.7725 2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9558 2.5158 2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 4.3997 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 5.6310 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 0.8194 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7820 1.2507 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.5895 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 -0.9664 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -0.2217 -1.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 -4.2083 2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -3.1368 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 -4.8402 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -2.7697 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -4.4257 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 -2.3862 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 -4.0074 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 -5.1351 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 -4.6902 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -2.4735 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -2.9723 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -3.6942 -4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 -6.1501 -5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 -5.9406 -4.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -3.8678 -4.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2858 -2.4260 -6.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 -2.2492 -8.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -3.5315 -9.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -4.9777 -7.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -6.3452 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 -7.1268 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -7.2598 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 -2.9317 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -4.3283 -5.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 -4.4745 -5.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -1.9614 -5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -1.8902 -7.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 -3.3249 -7.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 -3.4465 -7.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 -2.0477 -6.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 -0.6742 -6.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 -1.1717 -4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -0.8881 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 -0.9887 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 -1.6263 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -3.9576 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 -3.0940 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 -2.7254 -3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 -5.2408 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 -3.8084 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -0.5022 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 0.1102 4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7801 -1.5867 4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 1.1565 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 0.9996 6.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -2.0992 7.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 -3.2770 6.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 -3.1393 5.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -1.2060 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 0.4062 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 3.0887 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 4.0891 4.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 3.8921 3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 4.7271 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1548 5.9854 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 6.0452 4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 9.2618 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 8.4133 4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 5.2326 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 8.2831 3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 7.3358 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8003 8.2420 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 7.9270 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 6.0409 5.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 3.8629 4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 2.0518 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 3.9283 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 6.1142 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 1.3821 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 0.5844 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 2.2779 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 1.2118 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0
35 37 1 0
15 16 2 0
37 38 1 0
16 11 1 0
38 39 1 0
5 3 1 0
39 40 2 0
17 19 1 0
40 41 1 0
75 5 1 0
41 42 2 0
17 18 1 0
42 44 1 0
3 4 1 0
44 45 2 0
45 39 1 0
7 9 1 0
35 36 2 0
19 21 1 0
42 43 1 0
3 2 1 0
37 46 1 0
19 20 2 0
46 47 1 0
74 75 1 0
47 49 1 0
21 22 1 0
47 48 2 0
2 1 1 0
74 72 1 0
49 72 1 0
22 23 1 0
72 73 1 0
9 10 1 0
49 50 1 0
23 24 1 0
50 51 1 0
7 8 2 0
51 53 1 0
23 25 1 0
51 52 2 0
5 6 1 0
53 59 1 0
21 26 1 0
53 54 1 0
9 17 1 0
54 55 1 0
26 27 1 0
55 56 1 0
10 11 1 0
56 57 1 0
27 29 1 0
56 58 2 0
11 12 2 0
59 60 1 0
29 34 1 0
60 62 1 0
62 64 1 0
29 30 1 0
64 65 1 0
12 13 1 0
65 66 2 0
30 31 1 0
66 67 1 0
75 76 2 0
67 68 2 0
31 32 1 0
68 70 1 0
26 32 1 0
70 71 2 0
71 65 1 0
13 14 2 0
68 69 1 0
32 33 1 0
62 63 1 0
6 7 1 0
27 28 2 0
34 35 1 0
60 61 2 0
5 86 1 6
6 87 1 0
9 88 1 6
10 89 1 0
10 90 1 0
3 82 1 1
4 83 1 0
4 84 1 0
4 85 1 0
2 80 1 0
2 81 1 0
1 77 1 0
1 78 1 0
1 79 1 0
12 91 1 0
13 92 1 0
14 93 1 0
15 94 1 0
18 96 1 0
18 97 1 0
18 98 1 0
16 95 1 0
21 99 1 6
22100 1 0
22101 1 0
23102 1 1
24103 1 0
24104 1 0
24105 1 0
25106 1 0
25107 1 0
25108 1 0
29109 1 1
34116 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
32114 1 6
33115 1 0
37117 1 6
38118 1 0
38119 1 0
40120 1 0
41121 1 0
44123 1 0
45124 1 0
43122 1 0
46125 1 0
49126 1 1
72145 1 1
73146 1 0
73147 1 0
73148 1 0
50127 1 0
53128 1 1
59135 1 0
54129 1 0
54130 1 0
55131 1 0
55132 1 0
57133 1 0
57134 1 0
62136 1 1
64138 1 0
64139 1 0
66140 1 0
67141 1 0
70143 1 0
71144 1 0
69142 1 0
63137 1 0
M END
PDB for NP0039739 (micropeptin DR1056)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.019 -3.962 2.579 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.161 -3.575 1.112 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.590 -3.125 0.738 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.567 -4.309 0.826 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.686 -2.464 -0.663 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.936 -3.171 -1.698 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.527 -4.012 -2.615 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.726 -4.278 -2.583 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.563 -4.568 -3.697 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.293 -5.386 -4.785 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.756 -4.527 -5.941 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.952 -3.803 -5.861 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.357 -2.985 -6.918 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.572 -2.886 -8.065 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.383 -3.606 -8.158 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.976 -4.422 -7.102 0.00 0.00 C+0 HETATM 17 N UNK 0 0.516 -5.360 -3.036 0.00 0.00 N+0 HETATM 18 C UNK 0 0.097 -6.592 -2.366 0.00 0.00 C+0 HETATM 19 C UNK 0 1.847 -4.975 -2.912 0.00 0.00 C+0 HETATM 20 O UNK 0 2.668 -5.684 -2.311 0.00 0.00 O+0 HETATM 21 C UNK 0 2.329 -3.635 -3.541 0.00 0.00 C+0 HETATM 22 C UNK 0 2.687 -3.806 -5.027 0.00 0.00 C+0 HETATM 23 C UNK 0 2.960 -2.490 -5.787 0.00 0.00 C+0 HETATM 24 C UNK 0 3.373 -2.808 -7.227 0.00 0.00 C+0 HETATM 25 C UNK 0 1.755 -1.547 -5.797 0.00 0.00 C+0 HETATM 26 N UNK 0 3.371 -3.094 -2.632 0.00 0.00 N+0 HETATM 27 C UNK 0 2.902 -2.355 -1.551 0.00 0.00 C+0 HETATM 28 O UNK 0 1.688 -2.189 -1.375 0.00 0.00 O+0 HETATM 29 C UNK 0 3.895 -1.891 -0.476 0.00 0.00 C+0 HETATM 30 C UNK 0 5.329 -1.818 -0.975 0.00 0.00 C+0 HETATM 31 C UNK 0 5.694 -3.118 -1.661 0.00 0.00 C+0 HETATM 32 C UNK 0 4.785 -3.362 -2.858 0.00 0.00 C+0 HETATM 33 O UNK 0 4.956 -4.709 -3.247 0.00 0.00 O+0 HETATM 34 N UNK 0 3.772 -2.813 0.656 0.00 0.00 N+0 HETATM 35 C UNK 0 3.677 -2.540 1.992 0.00 0.00 C+0 HETATM 36 O UNK 0 3.616 -3.495 2.765 0.00 0.00 O+0 HETATM 37 C UNK 0 3.583 -1.074 2.453 0.00 0.00 C+0 HETATM 38 C UNK 0 3.983 -0.886 3.935 0.00 0.00 C+0 HETATM 39 C UNK 0 2.850 -0.983 4.935 0.00 0.00 C+0 HETATM 40 C UNK 0 2.181 0.179 5.353 0.00 0.00 C+0 HETATM 41 C UNK 0 1.106 0.099 6.238 0.00 0.00 C+0 HETATM 42 C UNK 0 0.699 -1.141 6.714 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.356 -1.176 7.576 0.00 0.00 O+0 HETATM 44 C UNK 0 1.353 -2.304 6.321 0.00 0.00 C+0 HETATM 45 C UNK 0 2.429 -2.223 5.434 0.00 0.00 C+0 HETATM 46 N UNK 0 2.227 -0.591 2.178 0.00 0.00 N+0 HETATM 47 C UNK 0 1.956 0.699 1.796 0.00 0.00 C+0 HETATM 48 O UNK 0 2.855 1.480 1.486 0.00 0.00 O+0 HETATM 49 C UNK 0 0.460 1.071 1.755 0.00 0.00 C+0 HETATM 50 N UNK 0 0.230 2.437 2.242 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.031 2.793 2.676 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.949 1.970 2.676 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.201 4.204 3.289 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.656 4.667 3.030 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.062 5.976 3.705 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.701 7.222 2.919 0.00 0.00 C+0 HETATM 57 N UNK 0 -3.066 8.387 3.527 0.00 0.00 N+0 HETATM 58 O UNK 0 -2.121 7.237 1.837 0.00 0.00 O+0 HETATM 59 N UNK 0 -0.239 5.172 2.785 0.00 0.00 N+0 HETATM 60 C UNK 0 0.229 6.215 3.562 0.00 0.00 C+0 HETATM 61 O UNK 0 0.088 6.271 4.781 0.00 0.00 O+0 HETATM 62 C UNK 0 0.866 7.356 2.744 0.00 0.00 C+0 HETATM 63 O UNK 0 0.604 7.221 1.342 0.00 0.00 O+0 HETATM 64 C UNK 0 2.362 7.514 3.027 0.00 0.00 C+0 HETATM 65 C UNK 0 3.143 6.227 2.918 0.00 0.00 C+0 HETATM 66 C UNK 0 3.630 5.594 4.073 0.00 0.00 C+0 HETATM 67 C UNK 0 4.282 4.366 3.982 0.00 0.00 C+0 HETATM 68 C UNK 0 4.429 3.773 2.739 0.00 0.00 C+0 HETATM 69 O UNK 0 4.956 2.516 2.672 0.00 0.00 O+0 HETATM 70 C UNK 0 3.987 4.400 1.578 0.00 0.00 C+0 HETATM 71 C UNK 0 3.347 5.631 1.667 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.144 0.819 0.348 0.00 0.00 C+0 HETATM 73 C UNK 0 0.782 1.251 -0.793 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.474 -0.590 0.266 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.330 -0.966 -0.723 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.720 -0.222 -1.617 0.00 0.00 O+0 HETATM 77 H UNK 0 1.022 -4.208 2.803 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.320 -3.137 3.232 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.621 -4.840 2.827 0.00 0.00 H+0 HETATM 80 H UNK 0 0.550 -2.770 0.913 0.00 0.00 H+0 HETATM 81 H UNK 0 0.147 -4.426 0.491 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.924 -2.386 1.479 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.576 -4.007 0.528 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.254 -5.135 0.179 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.640 -4.690 1.849 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.748 -2.474 -0.945 0.00 0.00 H+0 HETATM 87 H UNK 0 0.064 -2.972 -1.741 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.126 -3.694 -4.181 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.617 -6.150 -5.192 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.148 -5.941 -4.378 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.583 -3.868 -4.976 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.286 -2.426 -6.843 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.890 -2.249 -8.886 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.774 -3.531 -9.055 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.046 -4.978 -7.196 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.618 -6.345 -1.576 0.00 0.00 H+0 HETATM 97 H UNK 0 0.934 -7.127 -1.910 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.376 -7.260 -3.090 0.00 0.00 H+0 HETATM 99 H UNK 0 1.500 -2.932 -3.487 0.00 0.00 H+0 HETATM 100 H UNK 0 1.861 -4.328 -5.527 0.00 0.00 H+0 HETATM 101 H UNK 0 3.546 -4.474 -5.144 0.00 0.00 H+0 HETATM 102 H UNK 0 3.794 -1.961 -5.314 0.00 0.00 H+0 HETATM 103 H UNK 0 3.612 -1.890 -7.775 0.00 0.00 H+0 HETATM 104 H UNK 0 2.572 -3.325 -7.766 0.00 0.00 H+0 HETATM 105 H UNK 0 4.263 -3.446 -7.245 0.00 0.00 H+0 HETATM 106 H UNK 0 0.861 -2.048 -6.181 0.00 0.00 H+0 HETATM 107 H UNK 0 1.950 -0.674 -6.429 0.00 0.00 H+0 HETATM 108 H UNK 0 1.533 -1.172 -4.793 0.00 0.00 H+0 HETATM 109 H UNK 0 3.585 -0.888 -0.174 0.00 0.00 H+0 HETATM 110 H UNK 0 5.434 -0.989 -1.685 0.00 0.00 H+0 HETATM 111 H UNK 0 6.018 -1.626 -0.144 0.00 0.00 H+0 HETATM 112 H UNK 0 5.635 -3.958 -0.956 0.00 0.00 H+0 HETATM 113 H UNK 0 6.739 -3.094 -1.995 0.00 0.00 H+0 HETATM 114 H UNK 0 5.109 -2.725 -3.686 0.00 0.00 H+0 HETATM 115 H UNK 0 4.361 -5.241 -2.677 0.00 0.00 H+0 HETATM 116 H UNK 0 3.742 -3.808 0.458 0.00 0.00 H+0 HETATM 117 H UNK 0 4.304 -0.502 1.857 0.00 0.00 H+0 HETATM 118 H UNK 0 4.433 0.110 4.044 0.00 0.00 H+0 HETATM 119 H UNK 0 4.780 -1.587 4.215 0.00 0.00 H+0 HETATM 120 H UNK 0 2.493 1.157 4.988 0.00 0.00 H+0 HETATM 121 H UNK 0 0.590 1.000 6.557 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.511 -2.099 7.835 0.00 0.00 H+0 HETATM 123 H UNK 0 1.045 -3.277 6.691 0.00 0.00 H+0 HETATM 124 H UNK 0 2.934 -3.139 5.134 0.00 0.00 H+0 HETATM 125 H UNK 0 1.461 -1.206 2.434 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.046 0.406 2.469 0.00 0.00 H+0 HETATM 127 H UNK 0 1.006 3.089 2.332 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.047 4.089 4.369 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.336 3.892 3.408 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.835 4.727 1.949 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.155 5.985 3.810 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.643 6.045 4.715 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.867 9.262 3.061 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.518 8.413 4.431 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.059 5.233 1.786 0.00 0.00 H+0 HETATM 136 H UNK 0 0.366 8.283 3.053 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.372 7.336 1.254 0.00 0.00 H+0 HETATM 138 H UNK 0 2.800 8.242 2.332 0.00 0.00 H+0 HETATM 139 H UNK 0 2.494 7.927 4.035 0.00 0.00 H+0 HETATM 140 H UNK 0 3.479 6.041 5.053 0.00 0.00 H+0 HETATM 141 H UNK 0 4.636 3.863 4.876 0.00 0.00 H+0 HETATM 142 H UNK 0 4.386 2.052 2.019 0.00 0.00 H+0 HETATM 143 H UNK 0 4.120 3.928 0.609 0.00 0.00 H+0 HETATM 144 H UNK 0 2.986 6.114 0.761 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.083 1.382 0.262 0.00 0.00 H+0 HETATM 146 H UNK 0 1.645 0.584 -0.884 0.00 0.00 H+0 HETATM 147 H UNK 0 1.132 2.278 -0.651 0.00 0.00 H+0 HETATM 148 H UNK 0 0.269 1.212 -1.758 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 1 80 81 CONECT 3 5 4 2 82 CONECT 4 3 83 84 85 CONECT 5 3 75 6 86 CONECT 6 5 7 87 CONECT 7 9 8 6 CONECT 8 7 CONECT 9 7 10 17 88 CONECT 10 9 11 89 90 CONECT 11 16 10 12 CONECT 12 11 13 91 CONECT 13 12 14 92 CONECT 14 15 13 93 CONECT 15 14 16 94 CONECT 16 15 11 95 CONECT 17 19 18 9 CONECT 18 17 96 97 98 CONECT 19 17 21 20 CONECT 20 19 CONECT 21 19 22 26 99 CONECT 22 21 23 100 101 CONECT 23 22 24 25 102 CONECT 24 23 103 104 105 CONECT 25 23 106 107 108 CONECT 26 21 27 32 CONECT 27 26 29 28 CONECT 28 27 CONECT 29 27 34 30 109 CONECT 30 29 31 110 111 CONECT 31 30 32 112 113 CONECT 32 31 26 33 114 CONECT 33 32 115 CONECT 34 29 35 116 CONECT 35 37 36 34 CONECT 36 35 CONECT 37 35 38 46 117 CONECT 38 37 39 118 119 CONECT 39 38 40 45 CONECT 40 39 41 120 CONECT 41 40 42 121 CONECT 42 41 44 43 CONECT 43 42 122 CONECT 44 42 45 123 CONECT 45 44 39 124 CONECT 46 37 47 125 CONECT 47 46 49 48 CONECT 48 47 CONECT 49 47 72 50 126 CONECT 50 49 51 127 CONECT 51 50 53 52 CONECT 52 51 CONECT 53 51 59 54 128 CONECT 54 53 55 129 130 CONECT 55 54 56 131 132 CONECT 56 55 57 58 CONECT 57 56 133 134 CONECT 58 56 CONECT 59 53 60 135 CONECT 60 59 62 61 CONECT 61 60 CONECT 62 60 64 63 136 CONECT 63 62 137 CONECT 64 62 65 138 139 CONECT 65 64 66 71 CONECT 66 65 67 140 CONECT 67 66 68 141 CONECT 68 67 70 69 CONECT 69 68 142 CONECT 70 68 71 143 CONECT 71 70 65 144 CONECT 72 74 49 73 145 CONECT 73 72 146 147 148 CONECT 74 75 72 CONECT 75 5 74 76 CONECT 76 75 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 6 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 14 CONECT 94 15 CONECT 95 16 CONECT 96 18 CONECT 97 18 CONECT 98 18 CONECT 99 21 CONECT 100 22 CONECT 101 22 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 25 CONECT 107 25 CONECT 108 25 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 32 CONECT 115 33 CONECT 116 34 CONECT 117 37 CONECT 118 38 CONECT 119 38 CONECT 120 40 CONECT 121 41 CONECT 122 43 CONECT 123 44 CONECT 124 45 CONECT 125 46 CONECT 126 49 CONECT 127 50 CONECT 128 53 CONECT 129 54 CONECT 130 54 CONECT 131 55 CONECT 132 55 CONECT 133 57 CONECT 134 57 CONECT 135 59 CONECT 136 62 CONECT 137 63 CONECT 138 64 CONECT 139 64 CONECT 140 66 CONECT 141 67 CONECT 142 69 CONECT 143 70 CONECT 144 71 CONECT 145 72 CONECT 146 73 CONECT 147 73 CONECT 148 73 MASTER 0 0 0 0 0 0 0 0 148 0 304 0 END SMILES for NP0039739 (micropeptin DR1056)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0039739 (micropeptin DR1056)InChI=1S/C54H72N8O14/c1-7-30(4)45-54(75)76-31(5)46(60-47(68)37(21-23-43(55)66)56-50(71)42(65)28-34-15-19-36(64)20-16-34)51(72)58-39(26-33-13-17-35(63)18-14-33)48(69)57-38-22-24-44(67)62(52(38)73)41(25-29(2)3)53(74)61(6)40(49(70)59-45)27-32-11-9-8-10-12-32/h8-20,29-31,37-42,44-46,63-65,67H,7,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 3D Structure for NP0039739 (micropeptin DR1056) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H72N8O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1057.2120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.51680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H72N8O14/c1-7-30(4)45-54(75)76-31(5)46(60-47(68)37(21-23-43(55)66)56-50(71)42(65)28-34-15-19-36(64)20-16-34)51(72)58-39(26-33-13-17-35(63)18-14-33)48(69)57-38-22-24-44(67)62(52(38)73)41(25-29(2)3)53(74)61(6)40(49(70)59-45)27-32-11-9-8-10-12-32/h8-20,29-31,37-42,44-46,63-65,67H,7,21-28H2,1-6H3,(H2,55,66)(H,56,71)(H,57,69)(H,58,72)(H,59,70)(H,60,68)/t30-,31+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZAZDUJCSUMWDHI-IMBXHZEMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437988 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 49766187 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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