Showing NP-Card for Micropeptin 1106 (NP0016026)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:07:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Micropeptin 1106 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Micropeptin 1106 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on Micropeptin 1106. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016026 (Micropeptin 1106)
Mrv1652307042107133D
158161 0 0 0 0 999 V2000
10.3259 -2.2655 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2036 -2.9705 -3.6421 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3456 -3.4485 -2.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7210 -2.2712 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0002 -1.1233 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8041 -2.3745 -0.7379 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2171 -1.2571 -0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1818 -0.1697 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0982 -0.7795 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3120 -1.3281 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1195 -1.9032 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7095 -1.9329 3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4825 -2.4952 4.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4770 -1.3787 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 -0.8185 2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -0.7534 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -1.6288 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3771 1.0733 -1.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7312 1.8129 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4428 2.4653 -0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2864 1.5377 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 0.6142 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8958 0.5845 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0281 0.1366 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5042 -0.4973 -1.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2891 0.4663 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2532 -1.7648 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8122 -0.7007 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8854 -1.4087 0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -0.9612 1.4397 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 -0.2816 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3219 -4.9507 2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1905 -5.7996 3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2826 -4.5736 4.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 -3.5474 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0814 -2.3235 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3708 -3.4898 4.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5257 2.5419 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 1.0555 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 2.9722 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 3.2672 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.6660 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 1.5573 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2485 3.5764 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0752 0.6338 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3131 -0.8349 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9506 -2.1589 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -5.1658 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0841 -4.4186 4.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5283 -2.6350 4.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 -4.2233 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 -4.3515 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 9 1 0 0 0 0
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63 58 1 0 0 0 0
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M END
3D MOL for NP0016026 (Micropeptin 1106)
RDKit 3D
158161 0 0 0 0 0 0 0 0999 V2000
10.3259 -2.2655 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2036 -2.9705 -3.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3456 -3.4485 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7210 -2.2712 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0002 -1.1233 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8041 -2.3745 -0.7379 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2171 -1.2571 -0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1818 -0.1697 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 -0.7795 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3120 -1.3281 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1195 -1.9032 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7095 -1.9329 3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4825 -2.4952 4.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4770 -1.3787 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 -0.8185 2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -0.7534 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -1.6288 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 0.6073 -0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 1.0733 -1.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4428 2.4653 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 1.5377 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0016026 (Micropeptin 1106)
Mrv1652307042107133D
158161 0 0 0 0 999 V2000
10.3259 -2.2655 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5813 -3.2010 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5445 -1.3369 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 0.4127 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 1.8383 -4.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
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56 57 1 0 0 0 0
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75 76 1 0 0 0 0
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15 9 1 0 0 0 0
75 25 1 0 0 0 0
46 40 1 0 0 0 0
63 58 1 0 0 0 0
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21100 1 0 0 0 0
21101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 6 0 0 0
28104 1 0 0 0 0
29105 1 6 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
31108 1 0 0 0 0
31109 1 0 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
39116 1 0 0 0 0
40117 1 1 0 0 0
41118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 1 0 0 0
44123 1 0 0 0 0
48124 1 1 0 0 0
49125 1 6 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 1 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 0 0 0 0
61140 1 0 0 0 0
62141 1 0 0 0 0
63142 1 0 0 0 0
66143 1 0 0 0 0
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68145 1 6 0 0 0
69146 1 0 0 0 0
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70149 1 0 0 0 0
70150 1 0 0 0 0
71151 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
75154 1 1 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
76157 1 0 0 0 0
79158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016026
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([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])[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)/t30-,31-,35-,36-,37-,38-,39-,42+,43-,44-,45-/m0/s1
> <INCHI_KEY>
GQAJCNQASKILOK-SBJGWPQUSA-N
> <FORMULA>
C54H79N11O14
> <MOLECULAR_WEIGHT>
1106.289
> <EXACT_MASS>
1105.580796268
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
117.86129965430817
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-4-{[(5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-3-(4-hydroxyphenyl)propanamido]butanoic acid
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
-1.1672869268385377
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.478757781166538
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2915386336476478
> <JCHEM_PKA_STRONGEST_BASIC>
10.75095243527171
> <JCHEM_POLAR_SURFACE_AREA>
383.68
> <JCHEM_REFRACTIVITY>
284.1817000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.36e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-3-(4-hydroxyphenyl)propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016026 (Micropeptin 1106)
RDKit 3D
158161 0 0 0 0 0 0 0 0999 V2000
10.3259 -2.2655 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2036 -2.9705 -3.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3456 -3.4485 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7210 -2.2712 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0002 -1.1233 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8041 -2.3745 -0.7379 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2171 -1.2571 -0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1818 -0.1697 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0982 -0.7795 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3120 -1.3281 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1195 -1.9032 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7095 -1.9329 3.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4825 -2.4952 4.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4770 -1.3787 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 -0.8185 2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -0.7534 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -1.6288 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6559 0.6073 -0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 1.0733 -1.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7312 1.8129 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4428 2.4653 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 1.5377 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 0.6142 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0510 1.8280 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 1.1563 -0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0540 1.3814 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 0.3500 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 2.6116 1.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 3.6695 0.6757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7239 4.9738 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 6.1039 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 7.4460 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 7.3928 2.6211 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 8.3606 3.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 8.2187 4.7758 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 9.5958 3.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 3.6390 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3726 2.8083 -1.3852 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3263 3.4980 -2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6421 3.5702 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7118 2.5759 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0676 2.4682 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 1.2606 -0.8010 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 1.3584 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 0.5845 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0281 0.1366 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5042 -0.4973 -1.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2891 0.4663 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2532 -1.7648 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8122 -0.7007 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5975 -1.8034 1.3405 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3843 -2.7221 2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 -3.6967 2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1856 -5.9864 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1905 -5.7996 3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2826 -4.5736 4.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 -3.5474 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 -2.4426 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1000 -2.1205 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 -3.3476 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -3.4413 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2018 -3.8238 -1.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2982 -3.9137 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -5.1317 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 -6.3386 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -2.3244 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -2.6458 1.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 -1.1082 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 -0.3846 -0.5359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1049 -0.5254 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 1.8388 -2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7532 2.0610 -2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 2.3178 -3.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6343 -1.2392 -4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2601 -2.3102 -4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3658 -2.8568 -5.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9707 -2.2539 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6837 -3.8628 -4.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9856 -4.0336 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5412 -4.0890 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6009 -3.3678 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8531 -1.6669 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5944 0.5953 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7032 0.3090 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6520 -1.3070 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0814 -2.3235 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3708 -3.4898 4.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1572 -1.4005 4.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7184 -0.3769 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2801 1.3224 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 0.1377 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 2.5419 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 1.0555 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 2.9722 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 3.2672 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 2.6660 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 1.5573 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 2.8247 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 3.5764 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 4.9754 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 5.0785 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 5.9464 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 6.1535 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 7.5971 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 8.2161 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 7.8856 5.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 8.4730 5.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 10.4781 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 9.5810 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4402 3.3827 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3390 2.9769 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0752 0.6338 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5779 -0.6992 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0685 0.9819 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3009 -2.3038 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8758 -2.5283 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3418 -1.6053 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 -0.8349 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4121 0.7067 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9179 -0.2803 3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8796 -3.6752 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -4.9242 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -3.2010 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0375 -0.5648 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5445 -1.3369 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 0.4127 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 1.8383 -4.0774 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
7 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 3
34 35 1 0
34 36 1 0
29 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 2 0
45 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 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 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
56 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
67 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
19 77 1 0
77 78 2 0
77 79 1 0
15 9 1 0
75 25 1 0
46 40 1 0
63 58 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 0
3 86 1 0
6 87 1 0
7 88 1 1
8 89 1 0
8 90 1 0
10 91 1 0
11 92 1 0
13 93 1 0
14 94 1 0
15 95 1 0
18 96 1 0
19 97 1 6
20 98 1 0
20 99 1 0
21100 1 0
21101 1 0
24102 1 0
25103 1 6
28104 1 0
29105 1 6
30106 1 0
30107 1 0
31108 1 0
31109 1 0
32110 1 0
32111 1 0
35112 1 0
35113 1 0
36114 1 0
36115 1 0
39116 1 0
40117 1 1
41118 1 0
41119 1 0
42120 1 0
42121 1 0
43122 1 1
44123 1 0
48124 1 1
49125 1 6
50126 1 0
50127 1 0
50128 1 0
51129 1 0
51130 1 0
51131 1 0
55132 1 0
55133 1 0
55134 1 0
56135 1 1
57136 1 0
57137 1 0
59138 1 0
60139 1 0
61140 1 0
62141 1 0
63142 1 0
66143 1 0
67144 1 1
68145 1 6
69146 1 0
69147 1 0
69148 1 0
70149 1 0
70150 1 0
71151 1 0
71152 1 0
71153 1 0
75154 1 1
76155 1 0
76156 1 0
76157 1 0
79158 1 0
M END
PDB for NP0016026 (Micropeptin 1106)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.326 -2.265 -4.643 0.00 0.00 C+0 HETATM 2 C UNK 0 11.204 -2.970 -3.642 0.00 0.00 C+0 HETATM 3 C UNK 0 10.346 -3.449 -2.472 0.00 0.00 C+0 HETATM 4 C UNK 0 9.721 -2.271 -1.828 0.00 0.00 C+0 HETATM 5 O UNK 0 10.000 -1.123 -2.248 0.00 0.00 O+0 HETATM 6 N UNK 0 8.804 -2.374 -0.738 0.00 0.00 N+0 HETATM 7 C UNK 0 8.217 -1.257 -0.104 0.00 0.00 C+0 HETATM 8 C UNK 0 9.182 -0.170 0.337 0.00 0.00 C+0 HETATM 9 C UNK 0 10.098 -0.780 1.328 0.00 0.00 C+0 HETATM 10 C UNK 0 11.312 -1.328 1.032 0.00 0.00 C+0 HETATM 11 C UNK 0 12.120 -1.903 2.028 0.00 0.00 C+0 HETATM 12 C UNK 0 11.710 -1.933 3.344 0.00 0.00 C+0 HETATM 13 O UNK 0 12.482 -2.495 4.363 0.00 0.00 O+0 HETATM 14 C UNK 0 10.477 -1.379 3.651 0.00 0.00 C+0 HETATM 15 C UNK 0 9.697 -0.819 2.663 0.00 0.00 C+0 HETATM 16 C UNK 0 6.977 -0.753 -0.706 0.00 0.00 C+0 HETATM 17 O UNK 0 6.204 -1.629 -1.226 0.00 0.00 O+0 HETATM 18 N UNK 0 6.656 0.607 -0.711 0.00 0.00 N+0 HETATM 19 C UNK 0 5.377 1.073 -1.290 0.00 0.00 C+0 HETATM 20 C UNK 0 4.731 1.813 -0.178 0.00 0.00 C+0 HETATM 21 C UNK 0 3.443 2.465 -0.287 0.00 0.00 C+0 HETATM 22 C UNK 0 2.286 1.538 -0.652 0.00 0.00 C+0 HETATM 23 O UNK 0 2.620 0.614 -1.417 0.00 0.00 O+0 HETATM 24 N UNK 0 1.051 1.828 -0.105 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.184 1.156 -0.305 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.054 1.381 0.854 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.473 0.350 1.483 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.491 2.612 1.376 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.189 3.670 0.676 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.724 4.974 1.310 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.449 6.104 0.612 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.064 7.446 1.232 0.00 0.00 C+0 HETATM 33 N UNK 0 -2.444 7.393 2.621 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.274 8.361 3.419 0.00 0.00 C+0 HETATM 35 N UNK 0 -2.685 8.219 4.776 0.00 0.00 N+0 HETATM 36 N UNK 0 -1.675 9.596 3.008 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.061 3.639 -0.779 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.084 4.235 -1.311 0.00 0.00 O+0 HETATM 39 N UNK 0 -2.990 2.963 -1.662 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.373 2.808 -1.385 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.326 3.498 -2.298 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.642 3.570 -1.539 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.712 2.576 -0.393 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.068 2.468 -0.104 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.128 1.261 -0.801 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.811 1.358 -1.249 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.896 0.585 -1.567 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.028 0.137 -0.651 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.504 -0.497 -1.903 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.289 0.466 -2.781 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.253 -1.765 -1.801 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.812 -0.701 0.543 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.885 -1.409 0.887 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.769 -0.961 1.440 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.880 -0.282 2.797 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.598 -1.803 1.341 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.384 -2.722 2.504 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.393 -3.697 2.853 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.322 -4.951 2.225 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.186 -5.986 2.474 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.191 -5.800 3.394 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.283 -4.574 4.026 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.405 -3.547 3.762 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.320 -2.443 0.056 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.100 -2.120 -0.884 0.00 0.00 O+0 HETATM 66 N UNK 0 -3.330 -3.348 -0.271 0.00 0.00 N+0 HETATM 67 C UNK 0 -1.917 -3.441 -0.107 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.202 -3.824 -1.389 0.00 0.00 C+0 HETATM 69 C UNK 0 0.298 -3.914 -1.142 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.589 -5.132 -1.981 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.355 -6.339 -1.136 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.242 -2.324 0.592 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.900 -2.646 1.820 0.00 0.00 O+0 HETATM 74 O UNK 0 -0.983 -1.108 0.086 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.011 -0.385 -0.536 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.105 -0.525 -2.077 0.00 0.00 C+0 HETATM 77 C UNK 0 5.630 1.839 -2.523 0.00 0.00 C+0 HETATM 78 O UNK 0 6.753 2.061 -2.950 0.00 0.00 O+0 HETATM 79 O UNK 0 4.514 2.318 -3.213 0.00 0.00 O+0 HETATM 80 H UNK 0 10.634 -1.239 -4.871 0.00 0.00 H+0 HETATM 81 H UNK 0 9.260 -2.310 -4.290 0.00 0.00 H+0 HETATM 82 H UNK 0 10.366 -2.857 -5.600 0.00 0.00 H+0 HETATM 83 H UNK 0 11.971 -2.254 -3.270 0.00 0.00 H+0 HETATM 84 H UNK 0 11.684 -3.863 -4.080 0.00 0.00 H+0 HETATM 85 H UNK 0 10.986 -4.034 -1.760 0.00 0.00 H+0 HETATM 86 H UNK 0 9.541 -4.089 -2.873 0.00 0.00 H+0 HETATM 87 H UNK 0 8.601 -3.368 -0.437 0.00 0.00 H+0 HETATM 88 H UNK 0 7.853 -1.667 0.928 0.00 0.00 H+0 HETATM 89 H UNK 0 8.594 0.595 0.912 0.00 0.00 H+0 HETATM 90 H UNK 0 9.703 0.309 -0.492 0.00 0.00 H+0 HETATM 91 H UNK 0 11.652 -1.307 0.012 0.00 0.00 H+0 HETATM 92 H UNK 0 13.081 -2.324 1.740 0.00 0.00 H+0 HETATM 93 H UNK 0 12.371 -3.490 4.599 0.00 0.00 H+0 HETATM 94 H UNK 0 10.157 -1.401 4.683 0.00 0.00 H+0 HETATM 95 H UNK 0 8.718 -0.377 2.915 0.00 0.00 H+0 HETATM 96 H UNK 0 7.280 1.322 -0.330 0.00 0.00 H+0 HETATM 97 H UNK 0 4.846 0.138 -1.597 0.00 0.00 H+0 HETATM 98 H UNK 0 5.526 2.542 0.201 0.00 0.00 H+0 HETATM 99 H UNK 0 4.657 1.056 0.676 0.00 0.00 H+0 HETATM 100 H UNK 0 3.172 2.972 0.672 0.00 0.00 H+0 HETATM 101 H UNK 0 3.375 3.267 -1.067 0.00 0.00 H+0 HETATM 102 H UNK 0 1.000 2.666 0.559 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.597 1.557 -1.264 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.318 2.825 2.418 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.248 3.576 1.039 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.076 4.975 2.377 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.631 5.079 1.254 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.547 5.946 0.672 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.192 6.154 -0.463 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.999 7.597 1.062 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.687 8.216 0.705 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.072 7.886 5.522 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.665 8.473 5.022 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.230 10.478 3.119 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.725 9.581 2.618 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.587 2.582 -2.545 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.569 3.239 -0.360 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.958 4.499 -2.585 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.445 2.901 -3.234 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.761 4.574 -1.067 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.440 3.383 -2.269 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.270 2.939 0.549 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.339 2.977 0.683 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.075 0.634 -0.332 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.578 -0.699 -2.540 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.803 -0.173 -3.527 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.632 1.212 -3.248 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.069 0.982 -2.180 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.301 -2.304 -2.800 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.876 -2.528 -1.116 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.342 -1.605 -1.566 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.313 -0.835 3.552 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.412 0.707 2.658 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.918 -0.280 3.151 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.758 -1.037 1.455 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.477 -3.338 2.158 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.951 -2.159 3.337 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.540 -5.166 1.486 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.087 -6.954 1.953 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.858 -6.628 3.576 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.084 -4.419 4.767 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.528 -2.635 4.288 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.704 -4.223 -0.796 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.728 -4.351 0.552 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.466 -3.048 -2.123 0.00 0.00 H+0 HETATM 146 H UNK 0 0.880 -3.675 -2.068 0.00 0.00 H+0 HETATM 147 H UNK 0 0.575 -4.924 -0.786 0.00 0.00 H+0 HETATM 148 H UNK 0 0.581 -3.201 -0.360 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.884 -5.256 -2.867 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.590 -5.125 -2.463 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.977 -7.192 -1.550 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.305 -6.746 -1.251 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.502 -6.223 -0.059 0.00 0.00 H+0 HETATM 154 H UNK 0 1.038 -0.565 -0.303 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.175 -0.725 -2.325 0.00 0.00 H+0 HETATM 156 H UNK 0 0.545 -1.337 -2.434 0.00 0.00 H+0 HETATM 157 H UNK 0 0.219 0.413 -2.571 0.00 0.00 H+0 HETATM 158 H UNK 0 4.219 1.838 -4.077 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 87 CONECT 7 6 8 16 88 CONECT 8 7 9 89 90 CONECT 9 8 10 15 CONECT 10 9 11 91 CONECT 11 10 12 92 CONECT 12 11 13 14 CONECT 13 12 93 CONECT 14 12 15 94 CONECT 15 14 9 95 CONECT 16 7 17 18 CONECT 17 16 CONECT 18 16 19 96 CONECT 19 18 20 77 97 CONECT 20 19 21 98 99 CONECT 21 20 22 100 101 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 102 CONECT 25 24 26 75 103 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 104 CONECT 29 28 30 37 105 CONECT 30 29 31 106 107 CONECT 31 30 32 108 109 CONECT 32 31 33 110 111 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 112 113 CONECT 36 34 114 115 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 40 116 CONECT 40 39 41 46 117 CONECT 41 40 42 118 119 CONECT 42 41 43 120 121 CONECT 43 42 44 45 122 CONECT 44 43 123 CONECT 45 43 46 48 CONECT 46 45 47 40 CONECT 47 46 CONECT 48 45 49 52 124 CONECT 49 48 50 51 125 CONECT 50 49 126 127 128 CONECT 51 49 129 130 131 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 132 133 134 CONECT 56 54 57 64 135 CONECT 57 56 58 136 137 CONECT 58 57 59 63 CONECT 59 58 60 138 CONECT 60 59 61 139 CONECT 61 60 62 140 CONECT 62 61 63 141 CONECT 63 62 58 142 CONECT 64 56 65 66 CONECT 65 64 CONECT 66 64 67 143 CONECT 67 66 68 72 144 CONECT 68 67 69 70 145 CONECT 69 68 146 147 148 CONECT 70 68 71 149 150 CONECT 71 70 151 152 153 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 25 154 CONECT 76 75 155 156 157 CONECT 77 19 78 79 CONECT 78 77 CONECT 79 77 158 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 6 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 10 CONECT 92 11 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 20 CONECT 100 21 CONECT 101 21 CONECT 102 24 CONECT 103 25 CONECT 104 28 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 31 CONECT 110 32 CONECT 111 32 CONECT 112 35 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 39 CONECT 117 40 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 51 CONECT 132 55 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 57 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 63 CONECT 143 66 CONECT 144 67 CONECT 145 68 CONECT 146 69 CONECT 147 69 CONECT 148 69 CONECT 149 70 CONECT 150 70 CONECT 151 71 CONECT 152 71 CONECT 153 71 CONECT 154 75 CONECT 155 76 CONECT 156 76 CONECT 157 76 CONECT 158 79 MASTER 0 0 0 0 0 0 0 0 158 0 322 0 END SMILES for NP0016026 (Micropeptin 1106)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([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])[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0016026 (Micropeptin 1106)InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)/t30-,31-,35-,36-,37-,38-,39-,42+,43-,44-,45-/m0/s1 3D Structure for NP0016026 (Micropeptin 1106) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H79N11O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1106.2890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1105.58080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-4-{[(5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-3-(4-hydroxyphenyl)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-4-{[(5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-[(2S)-2-butanamido-3-(4-hydroxyphenyl)propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1=O)C2=O)[C@@H](C)CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)/t30-,31-,35-,36-,37-,38-,39-,42+,43-,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GQAJCNQASKILOK-SBJGWPQUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027614 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683900 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
