Showing NP-Card for Michiganin A (NP0006556)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:32:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006556 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Michiganin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Michiganin A is found in Clavibacter michiganensis. Michiganin A was first documented in 2006 (PMID: 16957199). Based on a literature review very few articles have been published on Michiganin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006556 (Michiganin A)
Mrv1652307012119063D
292296 0 0 0 0 999 V2000
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M END
3D MOL for NP0006556 (Michiganin A)
RDKit 3D
292296 0 0 0 0 0 0 0 0999 V2000
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1.4647 5.5185 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 5.7913 -5.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8216 1.0908 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1449 0.5063 8.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
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144291 1 0
145292 1 0
M END
3D SDF for NP0006556 (Michiganin A)
Mrv1652307012119063D
292296 0 0 0 0 999 V2000
2.2666 -6.8754 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -6.3672 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -5.1347 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -4.2309 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -3.6535 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 -3.9519 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -2.6667 -1.9414 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4796 -1.3125 -1.3188 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7431 -0.2517 -1.4163 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.2952 -1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0675 2.1757 -2.2312 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0872 3.5482 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 4.1970 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 3.5638 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3383 5.5378 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6947 5.9507 -0.3434 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6145 6.5916 -1.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5684 7.7684 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 2.4266 -3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 1.5422 -4.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 3.3380 -4.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 3.8218 -4.9894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3555 5.3499 -4.8271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1821 5.9424 -5.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 3.5971 -6.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1352 -3.8353 5.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 -4.6154 5.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -2.4504 5.3626 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 -1.9294 5.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3945 -2.0677 4.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8109 -1.7956 4.3428 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2905 -0.9762 2.7917 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7682 -1.8488 1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9198 -0.8825 0.4244 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5917 -0.7036 -0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 -1.0038 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8609 -0.3723 -3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -1.9732 -2.7096 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1807 -3.1838 -3.0351 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2284 -2.7909 -4.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 -3.5648 -1.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8026 -4.7597 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -1.5604 -3.8903 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.0843 -0.8957 -4.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2466 -0.7146 -6.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4854 0.0964 -6.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 -1.7347 -7.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6767 -3.0333 -7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 0.2423 -4.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
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126272 1 0 0 0 0
127273 1 0 0 0 0
128274 1 0 0 0 0
131275 1 6 0 0 0
132276 1 0 0 0 0
132277 1 0 0 0 0
133278 1 0 0 0 0
133279 1 0 0 0 0
136280 1 0 0 0 0
137281 1 0 0 0 0
140282 1 6 0 0 0
141283 1 1 0 0 0
142284 1 0 0 0 0
142285 1 0 0 0 0
142286 1 0 0 0 0
143287 1 0 0 0 0
143288 1 0 0 0 0
144289 1 0 0 0 0
144290 1 0 0 0 0
144291 1 0 0 0 0
145292 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006556
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])O[H])C([H])([H])SC2([H])[H])C([H])([H])O[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])S[H])C([H])([H])C([H])([H])SC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C92H145N25O26S4/c1-13-45(9)70-88(139)105-54(23-24-69(122)123)78(129)110-62(38-144)76(127)99-34-67(120)101-55-25-28-145-40-64(86(137)106-57(91(142)143)22-19-27-96-92(94)95)111-73(124)48(12)100-84(135)63(114-89(140)71(46(10)14-2)117-90(141)72(47(11)15-3)116-79(55)130)39-146-29-26-56(80(131)115-70)104-81(132)58(30-43(5)6)107-77(128)52(16-4)103-85(136)66-42-147-41-65(112-74(125)51(93)36-118)87(138)109-61(37-119)75(126)98-35-68(121)102-60(32-49-33-97-53-21-18-17-20-50(49)53)83(134)108-59(31-44(7)8)82(133)113-66/h16-18,20-21,33,43-48,51,54-66,70-72,97,118-119,144H,13-15,19,22-32,34-42,93H2,1-12H3,(H,98,126)(H,99,127)(H,100,135)(H,101,120)(H,102,121)(H,103,136)(H,104,132)(H,105,139)(H,106,137)(H,107,128)(H,108,134)(H,109,138)(H,110,129)(H,111,124)(H,112,125)(H,113,133)(H,114,140)(H,115,131)(H,116,130)(H,117,141)(H,122,123)(H,142,143)(H4,94,95,96)/b52-16-/t45-,46-,47-,48-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1
> <INCHI_KEY>
MTKXZQFBKJNJJF-MJLJTCNBSA-N
> <FORMULA>
C92H145N25O26S4
> <MOLECULAR_WEIGHT>
2145.56
> <EXACT_MASS>
2143.967544585
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
292
> <JCHEM_AVERAGE_POLARIZABILITY>
218.0024083570076
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(1S,7R,10S,13S,16S,21R,24S,27R,34S,37S)-16-[(2S)-2-[(2Z)-2-{[(3R,6S,9S,15S,18R)-18-[(2S)-2-amino-3-hydroxypropanamido]-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecan-3-yl]formamido}but-2-enamido]-4-methylpentanamido]-13,34,37-tris[(2S)-butan-2-yl]-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decaazabicyclo[19.10.8]nonatriacontan-27-yl]formamido}-5-carbamimidamidopentanoic acid
> <JCHEM_LOGP>
-11.68396847828183
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.8811598512409753
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.262505594909739
> <JCHEM_PKA_STRONGEST_BASIC>
12.012351614790648
> <JCHEM_POLAR_SURFACE_AREA>
800.77
> <JCHEM_REFRACTIVITY>
549.4339000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S,7R,10S,13S,16S,21R,24S,27R,34S,37S)-16-[(2S)-2-[(2Z)-2-{[(3R,6S,9S,15S,18R)-18-[(2S)-2-amino-3-hydroxypropanamido]-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecan-3-yl]formamido}but-2-enamido]-4-methylpentanamido]-13,34,37-tris[(2S)-butan-2-yl]-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decaazabicyclo[19.10.8]nonatriacontan-27-yl]formamido}-5-carbamimidamidopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006556 (Michiganin A)
RDKit 3D
292296 0 0 0 0 0 0 0 0999 V2000
2.2666 -6.8754 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2259 1.2952 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 2.1757 -2.2312 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0872 3.5482 -1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 4.1970 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 3.5638 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3383 5.5378 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006556 (Michiganin A)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 2.267 -6.875 -0.555 0.00 0.00 C+0 HETATM 2 C UNK 0 1.821 -6.367 0.767 0.00 0.00 C+0 HETATM 3 C UNK 0 1.416 -5.135 0.930 0.00 0.00 C+0 HETATM 4 N UNK 0 1.397 -4.231 -0.202 0.00 0.00 N+0 HETATM 5 C UNK 0 0.255 -3.654 -0.766 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.869 -3.952 -0.298 0.00 0.00 O+0 HETATM 7 C UNK 0 0.360 -2.667 -1.941 0.00 0.00 C+0 HETATM 8 C UNK 0 0.480 -1.313 -1.319 0.00 0.00 C+0 HETATM 9 S UNK 0 1.743 -0.252 -1.416 0.00 0.00 S+0 HETATM 10 C UNK 0 2.226 1.295 -1.430 0.00 0.00 C+0 HETATM 11 C UNK 0 3.067 2.176 -2.231 0.00 0.00 C+0 HETATM 12 N UNK 0 3.087 3.548 -1.624 0.00 0.00 N+0 HETATM 13 C UNK 0 4.293 4.197 -1.256 0.00 0.00 C+0 HETATM 14 O UNK 0 5.354 3.564 -1.470 0.00 0.00 O+0 HETATM 15 C UNK 0 4.338 5.538 -0.653 0.00 0.00 C+0 HETATM 16 N UNK 0 5.695 5.951 -0.343 0.00 0.00 N+0 HETATM 17 C UNK 0 3.615 6.592 -1.461 0.00 0.00 C+0 HETATM 18 O UNK 0 3.568 7.768 -0.717 0.00 0.00 O+0 HETATM 19 C UNK 0 3.108 2.427 -3.628 0.00 0.00 C+0 HETATM 20 O UNK 0 3.843 1.542 -4.265 0.00 0.00 O+0 HETATM 21 N UNK 0 2.607 3.338 -4.560 0.00 0.00 N+0 HETATM 22 C UNK 0 1.331 3.822 -4.989 0.00 0.00 C+0 HETATM 23 C UNK 0 1.355 5.350 -4.827 0.00 0.00 C+0 HETATM 24 O UNK 0 0.182 5.942 -5.210 0.00 0.00 O+0 HETATM 25 C UNK 0 1.029 3.597 -6.448 0.00 0.00 C+0 HETATM 26 O UNK 0 1.892 4.290 -7.134 0.00 0.00 O+0 HETATM 27 N UNK 0 0.097 2.860 -7.120 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.320 2.763 -7.213 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.856 1.554 -7.884 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.772 1.724 -9.191 0.00 0.00 O+0 HETATM 31 N UNK 0 -2.393 0.352 -7.571 0.00 0.00 N+0 HETATM 32 C UNK 0 -3.431 -0.200 -6.684 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.793 -0.128 -7.377 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.966 -0.869 -8.597 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.770 -0.390 -9.874 0.00 0.00 C+0 HETATM 36 N UNK 0 -4.995 -1.389 -10.731 0.00 0.00 N+0 HETATM 37 C UNK 0 -5.333 -2.514 -10.076 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.675 -3.796 -10.470 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.006 -4.778 -9.564 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.003 -4.494 -8.211 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.660 -3.217 -7.836 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.320 -2.212 -8.754 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.158 -1.623 -6.374 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.737 -2.230 -7.439 0.00 0.00 O+0 HETATM 45 N UNK 0 -3.229 -2.457 -5.287 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.912 -2.198 -3.861 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.205 -2.574 -3.151 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.418 -1.836 -3.547 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.573 -2.432 -2.696 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.444 -0.369 -3.204 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.900 -3.134 -3.313 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.494 -4.328 -3.316 0.00 0.00 O+0 HETATM 53 N UNK 0 -0.597 -3.085 -2.839 0.00 0.00 N+0 HETATM 54 C UNK 0 1.090 -4.608 2.226 0.00 0.00 C+0 HETATM 55 O UNK 0 0.683 -3.389 2.229 0.00 0.00 O+0 HETATM 56 N UNK 0 1.168 -5.227 3.479 0.00 0.00 N+0 HETATM 57 C UNK 0 0.820 -4.391 4.670 0.00 0.00 C+0 HETATM 58 C UNK 0 0.203 -5.211 5.711 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.091 -5.876 5.313 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.142 -4.864 4.917 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.956 -6.956 4.288 0.00 0.00 C+0 HETATM 62 C UNK 0 2.135 -3.835 5.155 0.00 0.00 C+0 HETATM 63 O UNK 0 3.097 -4.615 5.365 0.00 0.00 O+0 HETATM 64 N UNK 0 2.335 -2.450 5.363 0.00 0.00 N+0 HETATM 65 C UNK 0 3.654 -1.929 5.789 0.00 0.00 C+0 HETATM 66 C UNK 0 4.394 -2.068 4.470 0.00 0.00 C+0 HETATM 67 C UNK 0 5.811 -1.796 4.343 0.00 0.00 C+0 HETATM 68 S UNK 0 6.290 -0.976 2.792 0.00 0.00 S+0 HETATM 69 C UNK 0 5.768 -1.849 1.301 0.00 0.00 C+0 HETATM 70 C UNK 0 4.920 -0.883 0.424 0.00 0.00 C+0 HETATM 71 N UNK 0 5.592 -0.704 -0.873 0.00 0.00 N+0 HETATM 72 C UNK 0 5.248 -1.004 -2.171 0.00 0.00 C+0 HETATM 73 O UNK 0 5.861 -0.372 -3.117 0.00 0.00 O+0 HETATM 74 C UNK 0 4.254 -1.973 -2.710 0.00 0.00 C+0 HETATM 75 C UNK 0 5.181 -3.184 -3.035 0.00 0.00 C+0 HETATM 76 C UNK 0 6.228 -2.791 -4.050 0.00 0.00 C+0 HETATM 77 C UNK 0 5.896 -3.565 -1.762 0.00 0.00 C+0 HETATM 78 C UNK 0 6.803 -4.760 -2.028 0.00 0.00 C+0 HETATM 79 N UNK 0 3.535 -1.560 -3.890 0.00 0.00 N+0 HETATM 80 C UNK 0 2.284 -1.576 -4.485 0.00 0.00 C+0 HETATM 81 O UNK 0 2.061 -2.843 -4.902 0.00 0.00 O+0 HETATM 82 C UNK 0 1.084 -0.896 -4.886 0.00 0.00 C+0 HETATM 83 C UNK 0 1.247 -0.715 -6.427 0.00 0.00 C+0 HETATM 84 C UNK 0 2.485 0.096 -6.765 0.00 0.00 C+0 HETATM 85 C UNK 0 0.980 -1.735 -7.396 0.00 0.00 C+0 HETATM 86 C UNK 0 1.677 -3.033 -7.534 0.00 0.00 C+0 HETATM 87 N UNK 0 0.422 0.242 -4.364 0.00 0.00 N+0 HETATM 88 C UNK 0 -0.559 0.896 -3.676 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.610 1.253 -4.412 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.080 1.454 -2.438 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.530 1.015 -2.084 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.949 1.465 -0.731 0.00 0.00 C+0 HETATM 93 S UNK 0 -2.345 0.382 0.610 0.00 0.00 S+0 HETATM 94 C UNK 0 -1.007 1.266 1.457 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.708 0.739 2.829 0.00 0.00 C+0 HETATM 96 C UNK 0 -1.964 0.028 3.217 0.00 0.00 C+0 HETATM 97 O UNK 0 -1.908 -1.171 3.489 0.00 0.00 O+0 HETATM 98 N UNK 0 -3.213 0.688 3.280 0.00 0.00 N+0 HETATM 99 C UNK 0 -4.449 -0.013 3.636 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.790 0.236 5.087 0.00 0.00 C+0 HETATM 101 C UNK 0 -6.066 -0.482 5.439 0.00 0.00 C+0 HETATM 102 C UNK 0 -6.407 -0.315 6.931 0.00 0.00 C+0 HETATM 103 N UNK 0 -7.656 -1.029 7.106 0.00 0.00 N+0 HETATM 104 C UNK 0 -7.803 -2.431 6.993 0.00 0.00 C+0 HETATM 105 N UNK 0 -7.539 -3.181 7.997 0.00 0.00 N+0 HETATM 106 N UNK 0 -8.239 -3.034 5.787 0.00 0.00 N+0 HETATM 107 C UNK 0 -5.506 0.439 2.761 0.00 0.00 C+0 HETATM 108 O UNK 0 -5.241 1.385 1.926 0.00 0.00 O+0 HETATM 109 O UNK 0 -6.814 -0.022 2.689 0.00 0.00 O+0 HETATM 110 N UNK 0 0.450 -0.096 2.916 0.00 0.00 N+0 HETATM 111 C UNK 0 1.755 0.069 2.509 0.00 0.00 C+0 HETATM 112 O UNK 0 2.163 -0.867 1.763 0.00 0.00 O+0 HETATM 113 C UNK 0 2.778 1.076 2.740 0.00 0.00 C+0 HETATM 114 C UNK 0 2.330 2.491 2.429 0.00 0.00 C+0 HETATM 115 N UNK 0 4.111 0.821 2.281 0.00 0.00 N+0 HETATM 116 C UNK 0 4.779 0.385 1.176 0.00 0.00 C+0 HETATM 117 O UNK 0 5.515 1.309 0.581 0.00 0.00 O+0 HETATM 118 N UNK 0 -1.319 2.921 -2.505 0.00 0.00 N+0 HETATM 119 C UNK 0 -1.319 3.938 -1.629 0.00 0.00 C+0 HETATM 120 O UNK 0 -2.279 4.816 -1.802 0.00 0.00 O+0 HETATM 121 C UNK 0 -0.530 4.395 -0.470 0.00 0.00 C+0 HETATM 122 N UNK 0 -1.344 4.882 0.636 0.00 0.00 N+0 HETATM 123 C UNK 0 -0.994 5.229 1.924 0.00 0.00 C+0 HETATM 124 O UNK 0 -1.707 4.673 2.857 0.00 0.00 O+0 HETATM 125 C UNK 0 0.045 6.121 2.451 0.00 0.00 C+0 HETATM 126 C UNK 0 1.363 6.089 1.716 0.00 0.00 C+0 HETATM 127 S UNK 0 2.550 7.247 2.513 0.00 0.00 S+0 HETATM 128 N UNK 0 0.180 6.168 3.885 0.00 0.00 N+0 HETATM 129 C UNK 0 0.654 5.380 4.889 0.00 0.00 C+0 HETATM 130 O UNK 0 1.733 5.819 5.497 0.00 0.00 O+0 HETATM 131 C UNK 0 0.282 4.092 5.540 0.00 0.00 C+0 HETATM 132 C UNK 0 -0.685 4.502 6.672 0.00 0.00 C+0 HETATM 133 C UNK 0 -1.917 5.180 6.200 0.00 0.00 C+0 HETATM 134 C UNK 0 -2.752 5.518 7.385 0.00 0.00 C+0 HETATM 135 O UNK 0 -3.868 6.086 7.310 0.00 0.00 O+0 HETATM 136 O UNK 0 -2.282 5.191 8.645 0.00 0.00 O+0 HETATM 137 N UNK 0 1.422 3.371 6.067 0.00 0.00 N+0 HETATM 138 C UNK 0 1.674 2.343 6.925 0.00 0.00 C+0 HETATM 139 O UNK 0 2.215 2.616 8.078 0.00 0.00 O+0 HETATM 140 C UNK 0 1.469 0.839 6.858 0.00 0.00 C+0 HETATM 141 C UNK 0 0.775 0.467 8.150 0.00 0.00 C+0 HETATM 142 C UNK 0 -0.547 1.133 8.384 0.00 0.00 C+0 HETATM 143 C UNK 0 0.468 -1.013 8.277 0.00 0.00 C+0 HETATM 144 C UNK 0 -0.462 -1.464 7.189 0.00 0.00 C+0 HETATM 145 N UNK 0 2.806 0.208 7.063 0.00 0.00 N+0 HETATM 146 C UNK 0 3.618 -0.574 6.305 0.00 0.00 C+0 HETATM 147 O UNK 0 4.692 0.078 5.919 0.00 0.00 O+0 HETATM 148 H UNK 0 3.153 -6.315 -0.937 0.00 0.00 H+0 HETATM 149 H UNK 0 1.500 -6.810 -1.335 0.00 0.00 H+0 HETATM 150 H UNK 0 2.593 -7.933 -0.490 0.00 0.00 H+0 HETATM 151 H UNK 0 1.839 -7.051 1.606 0.00 0.00 H+0 HETATM 152 H UNK 0 2.314 -4.005 -0.618 0.00 0.00 H+0 HETATM 153 H UNK 0 1.436 -2.886 -2.232 0.00 0.00 H+0 HETATM 154 H UNK 0 0.425 -1.572 -0.195 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.613 -1.016 -1.394 0.00 0.00 H+0 HETATM 156 H UNK 0 1.378 2.009 -1.129 0.00 0.00 H+0 HETATM 157 H UNK 0 2.732 1.416 -0.364 0.00 0.00 H+0 HETATM 158 H UNK 0 4.161 1.875 -2.000 0.00 0.00 H+0 HETATM 159 H UNK 0 2.202 4.030 -1.476 0.00 0.00 H+0 HETATM 160 H UNK 0 3.818 5.479 0.324 0.00 0.00 H+0 HETATM 161 H UNK 0 5.851 6.144 0.666 0.00 0.00 H+0 HETATM 162 H UNK 0 5.845 6.873 -0.825 0.00 0.00 H+0 HETATM 163 H UNK 0 4.135 6.832 -2.401 0.00 0.00 H+0 HETATM 164 H UNK 0 2.587 6.308 -1.705 0.00 0.00 H+0 HETATM 165 H UNK 0 2.832 8.366 -1.058 0.00 0.00 H+0 HETATM 166 H UNK 0 3.361 3.842 -5.167 0.00 0.00 H+0 HETATM 167 H UNK 0 0.566 3.356 -4.442 0.00 0.00 H+0 HETATM 168 H UNK 0 1.465 5.519 -3.723 0.00 0.00 H+0 HETATM 169 H UNK 0 2.182 5.791 -5.388 0.00 0.00 H+0 HETATM 170 H UNK 0 0.320 6.461 -6.063 0.00 0.00 H+0 HETATM 171 H UNK 0 0.548 2.136 -7.794 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.887 3.054 -6.288 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.625 3.684 -7.839 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.970 -0.477 -8.116 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.600 0.418 -5.805 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.614 -0.372 -6.675 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.932 0.979 -7.574 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.490 0.606 -10.116 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.929 -1.354 -11.771 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.680 -4.027 -11.537 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.282 -5.798 -9.859 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.258 -5.237 -7.469 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.656 -2.993 -6.776 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.555 -3.473 -5.407 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.676 -1.183 -3.920 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.070 -2.572 -2.047 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.343 -3.666 -3.402 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.691 -2.060 -4.575 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.236 -2.377 -1.639 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.467 -1.795 -2.787 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.734 -3.483 -2.941 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.113 -0.245 -2.159 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.527 -0.045 -3.184 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.931 0.288 -3.891 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.052 -3.772 -3.571 0.00 0.00 H+0 HETATM 196 H UNK 0 1.447 -6.189 3.676 0.00 0.00 H+0 HETATM 197 H UNK 0 0.273 -3.533 4.286 0.00 0.00 H+0 HETATM 198 H UNK 0 0.008 -4.701 6.667 0.00 0.00 H+0 HETATM 199 H UNK 0 0.893 -6.053 5.976 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.487 -6.363 6.246 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.823 -4.252 4.050 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.029 -5.439 4.564 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.449 -4.274 5.786 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.188 -7.695 4.511 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.914 -7.556 4.196 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.872 -6.482 3.274 0.00 0.00 H+0 HETATM 207 H UNK 0 1.576 -1.797 5.205 0.00 0.00 H+0 HETATM 208 H UNK 0 4.085 -2.725 6.421 0.00 0.00 H+0 HETATM 209 H UNK 0 4.207 -3.116 4.139 0.00 0.00 H+0 HETATM 210 H UNK 0 3.860 -1.494 3.683 0.00 0.00 H+0 HETATM 211 H UNK 0 6.383 -2.781 4.281 0.00 0.00 H+0 HETATM 212 H UNK 0 6.345 -1.289 5.167 0.00 0.00 H+0 HETATM 213 H UNK 0 6.671 -2.137 0.729 0.00 0.00 H+0 HETATM 214 H UNK 0 5.222 -2.747 1.566 0.00 0.00 H+0 HETATM 215 H UNK 0 4.043 -1.441 0.179 0.00 0.00 H+0 HETATM 216 H UNK 0 6.543 -0.237 -0.685 0.00 0.00 H+0 HETATM 217 H UNK 0 3.721 -2.290 -1.829 0.00 0.00 H+0 HETATM 218 H UNK 0 4.575 -3.988 -3.450 0.00 0.00 H+0 HETATM 219 H UNK 0 5.847 -2.306 -4.949 0.00 0.00 H+0 HETATM 220 H UNK 0 7.103 -2.281 -3.584 0.00 0.00 H+0 HETATM 221 H UNK 0 6.661 -3.771 -4.415 0.00 0.00 H+0 HETATM 222 H UNK 0 5.230 -3.742 -0.904 0.00 0.00 H+0 HETATM 223 H UNK 0 6.621 -2.735 -1.505 0.00 0.00 H+0 HETATM 224 H UNK 0 6.875 -5.327 -1.068 0.00 0.00 H+0 HETATM 225 H UNK 0 7.818 -4.463 -2.310 0.00 0.00 H+0 HETATM 226 H UNK 0 6.325 -5.440 -2.762 0.00 0.00 H+0 HETATM 227 H UNK 0 4.327 -1.093 -4.481 0.00 0.00 H+0 HETATM 228 H UNK 0 0.254 -1.687 -4.990 0.00 0.00 H+0 HETATM 229 H UNK 0 0.442 0.091 -6.583 0.00 0.00 H+0 HETATM 230 H UNK 0 3.429 -0.331 -6.498 0.00 0.00 H+0 HETATM 231 H UNK 0 2.473 0.086 -7.903 0.00 0.00 H+0 HETATM 232 H UNK 0 2.427 1.139 -6.503 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.149 -1.888 -7.598 0.00 0.00 H+0 HETATM 234 H UNK 0 1.219 -1.248 -8.428 0.00 0.00 H+0 HETATM 235 H UNK 0 1.164 -3.912 -7.062 0.00 0.00 H+0 HETATM 236 H UNK 0 1.628 -3.398 -8.649 0.00 0.00 H+0 HETATM 237 H UNK 0 2.739 -3.085 -7.364 0.00 0.00 H+0 HETATM 238 H UNK 0 1.068 1.037 -4.777 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.619 1.366 -1.502 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.668 -0.043 -2.011 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.168 1.460 -2.853 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.066 1.313 -0.707 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.795 2.470 -0.416 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.428 2.278 1.590 0.00 0.00 H+0 HETATM 245 H UNK 0 -0.091 1.345 0.905 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.572 1.560 3.534 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.237 1.707 3.063 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.283 -1.124 3.579 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.915 1.325 5.256 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.953 -0.174 5.715 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.925 -0.040 4.879 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.053 -1.556 5.242 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.627 -0.862 7.500 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.514 0.742 7.180 0.00 0.00 H+0 HETATM 255 H UNK 0 -8.527 -0.487 7.333 0.00 0.00 H+0 HETATM 256 H UNK 0 -7.639 -4.223 7.943 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.735 -3.874 5.428 0.00 0.00 H+0 HETATM 258 H UNK 0 -9.046 -2.696 5.218 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.281 -0.094 1.797 0.00 0.00 H+0 HETATM 260 H UNK 0 0.202 -1.032 3.406 0.00 0.00 H+0 HETATM 261 H UNK 0 2.808 1.128 3.892 0.00 0.00 H+0 HETATM 262 H UNK 0 3.260 3.121 2.546 0.00 0.00 H+0 HETATM 263 H UNK 0 1.640 2.916 3.211 0.00 0.00 H+0 HETATM 264 H UNK 0 1.839 2.616 1.482 0.00 0.00 H+0 HETATM 265 H UNK 0 4.822 1.091 3.090 0.00 0.00 H+0 HETATM 266 H UNK 0 -1.559 3.168 -3.526 0.00 0.00 H+0 HETATM 267 H UNK 0 0.244 3.733 -0.139 0.00 0.00 H+0 HETATM 268 H UNK 0 0.004 5.322 -0.852 0.00 0.00 H+0 HETATM 269 H UNK 0 -2.381 4.962 0.366 0.00 0.00 H+0 HETATM 270 H UNK 0 -0.339 7.158 2.084 0.00 0.00 H+0 HETATM 271 H UNK 0 1.277 6.527 0.679 0.00 0.00 H+0 HETATM 272 H UNK 0 1.849 5.141 1.628 0.00 0.00 H+0 HETATM 273 H UNK 0 3.829 6.752 2.347 0.00 0.00 H+0 HETATM 274 H UNK 0 -0.199 7.144 4.242 0.00 0.00 H+0 HETATM 275 H UNK 0 -0.353 3.476 4.892 0.00 0.00 H+0 HETATM 276 H UNK 0 -0.153 5.290 7.310 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.850 3.695 7.392 0.00 0.00 H+0 HETATM 278 H UNK 0 -1.655 6.142 5.730 0.00 0.00 H+0 HETATM 279 H UNK 0 -2.494 4.600 5.449 0.00 0.00 H+0 HETATM 280 H UNK 0 -2.132 4.281 9.006 0.00 0.00 H+0 HETATM 281 H UNK 0 2.347 3.795 5.651 0.00 0.00 H+0 HETATM 282 H UNK 0 0.997 0.517 5.951 0.00 0.00 H+0 HETATM 283 H UNK 0 1.453 0.728 8.986 0.00 0.00 H+0 HETATM 284 H UNK 0 -0.422 2.029 9.020 0.00 0.00 H+0 HETATM 285 H UNK 0 -1.016 1.324 7.429 0.00 0.00 H+0 HETATM 286 H UNK 0 -1.264 0.486 8.960 0.00 0.00 H+0 HETATM 287 H UNK 0 -0.072 -1.121 9.238 0.00 0.00 H+0 HETATM 288 H UNK 0 1.378 -1.636 8.365 0.00 0.00 H+0 HETATM 289 H UNK 0 -0.539 -0.695 6.404 0.00 0.00 H+0 HETATM 290 H UNK 0 -1.484 -1.643 7.591 0.00 0.00 H+0 HETATM 291 H UNK 0 -0.110 -2.381 6.733 0.00 0.00 H+0 HETATM 292 H UNK 0 3.145 0.506 8.052 0.00 0.00 H+0 CONECT 1 2 148 149 150 CONECT 2 1 3 151 CONECT 3 2 4 54 CONECT 4 3 5 152 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 53 153 CONECT 8 7 9 154 155 CONECT 9 8 10 CONECT 10 9 11 156 157 CONECT 11 10 12 19 158 CONECT 12 11 13 159 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 160 CONECT 16 15 161 162 CONECT 17 15 18 163 164 CONECT 18 17 165 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 166 CONECT 22 21 23 25 167 CONECT 23 22 24 168 169 CONECT 24 23 170 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 171 CONECT 28 27 29 172 173 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 174 CONECT 32 31 33 43 175 CONECT 33 32 34 176 177 CONECT 34 33 35 42 CONECT 35 34 36 178 CONECT 36 35 37 179 CONECT 37 36 38 42 CONECT 38 37 39 180 CONECT 39 38 40 181 CONECT 40 39 41 182 CONECT 41 40 42 183 CONECT 42 41 34 37 CONECT 43 32 44 45 CONECT 44 43 CONECT 45 43 46 184 CONECT 46 45 47 51 185 CONECT 47 46 48 186 187 CONECT 48 47 49 50 188 CONECT 49 48 189 190 191 CONECT 50 48 192 193 194 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 7 195 CONECT 54 3 55 56 CONECT 55 54 CONECT 56 54 57 196 CONECT 57 56 58 62 197 CONECT 58 57 59 198 199 CONECT 59 58 60 61 200 CONECT 60 59 201 202 203 CONECT 61 59 204 205 206 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 207 CONECT 65 64 66 146 208 CONECT 66 65 67 209 210 CONECT 67 66 68 211 212 CONECT 68 67 69 CONECT 69 68 70 213 214 CONECT 70 69 71 116 215 CONECT 71 70 72 216 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 79 217 CONECT 75 74 76 77 218 CONECT 76 75 219 220 221 CONECT 77 75 78 222 223 CONECT 78 77 224 225 226 CONECT 79 74 80 227 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 87 228 CONECT 83 82 84 85 229 CONECT 84 83 230 231 232 CONECT 85 83 86 233 234 CONECT 86 85 235 236 237 CONECT 87 82 88 238 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 118 239 CONECT 91 90 92 240 241 CONECT 92 91 93 242 243 CONECT 93 92 94 CONECT 94 93 95 244 245 CONECT 95 94 96 110 246 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 247 CONECT 99 98 100 107 248 CONECT 100 99 101 249 250 CONECT 101 100 102 251 252 CONECT 102 101 103 253 254 CONECT 103 102 104 255 CONECT 104 103 105 106 CONECT 105 104 256 CONECT 106 104 257 258 CONECT 107 99 108 109 CONECT 108 107 CONECT 109 107 259 CONECT 110 95 111 260 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 115 261 CONECT 114 113 262 263 264 CONECT 115 113 116 265 CONECT 116 115 117 70 CONECT 117 116 CONECT 118 90 119 266 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 267 268 CONECT 122 121 123 269 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 126 128 270 CONECT 126 125 127 271 272 CONECT 127 126 273 CONECT 128 125 129 274 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 137 275 CONECT 132 131 133 276 277 CONECT 133 132 134 278 279 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 280 CONECT 137 131 138 281 CONECT 138 137 139 140 CONECT 139 138 CONECT 140 138 141 145 282 CONECT 141 140 142 143 283 CONECT 142 141 284 285 286 CONECT 143 141 144 287 288 CONECT 144 143 289 290 291 CONECT 145 140 146 292 CONECT 146 145 147 65 CONECT 147 146 CONECT 148 1 CONECT 149 1 CONECT 150 1 CONECT 151 2 CONECT 152 4 CONECT 153 7 CONECT 154 8 CONECT 155 8 CONECT 156 10 CONECT 157 10 CONECT 158 11 CONECT 159 12 CONECT 160 15 CONECT 161 16 CONECT 162 16 CONECT 163 17 CONECT 164 17 CONECT 165 18 CONECT 166 21 CONECT 167 22 CONECT 168 23 CONECT 169 23 CONECT 170 24 CONECT 171 27 CONECT 172 28 CONECT 173 28 CONECT 174 31 CONECT 175 32 CONECT 176 33 CONECT 177 33 CONECT 178 35 CONECT 179 36 CONECT 180 38 CONECT 181 39 CONECT 182 40 CONECT 183 41 CONECT 184 45 CONECT 185 46 CONECT 186 47 CONECT 187 47 CONECT 188 48 CONECT 189 49 CONECT 190 49 CONECT 191 49 CONECT 192 50 CONECT 193 50 CONECT 194 50 CONECT 195 53 CONECT 196 56 CONECT 197 57 CONECT 198 58 CONECT 199 58 CONECT 200 59 CONECT 201 60 CONECT 202 60 CONECT 203 60 CONECT 204 61 CONECT 205 61 CONECT 206 61 CONECT 207 64 CONECT 208 65 CONECT 209 66 CONECT 210 66 CONECT 211 67 CONECT 212 67 CONECT 213 69 CONECT 214 69 CONECT 215 70 CONECT 216 71 CONECT 217 74 CONECT 218 75 CONECT 219 76 CONECT 220 76 CONECT 221 76 CONECT 222 77 CONECT 223 77 CONECT 224 78 CONECT 225 78 CONECT 226 78 CONECT 227 79 CONECT 228 82 CONECT 229 83 CONECT 230 84 CONECT 231 84 CONECT 232 84 CONECT 233 85 CONECT 234 85 CONECT 235 86 CONECT 236 86 CONECT 237 86 CONECT 238 87 CONECT 239 90 CONECT 240 91 CONECT 241 91 CONECT 242 92 CONECT 243 92 CONECT 244 94 CONECT 245 94 CONECT 246 95 CONECT 247 98 CONECT 248 99 CONECT 249 100 CONECT 250 100 CONECT 251 101 CONECT 252 101 CONECT 253 102 CONECT 254 102 CONECT 255 103 CONECT 256 105 CONECT 257 106 CONECT 258 106 CONECT 259 109 CONECT 260 110 CONECT 261 113 CONECT 262 114 CONECT 263 114 CONECT 264 114 CONECT 265 115 CONECT 266 118 CONECT 267 121 CONECT 268 121 CONECT 269 122 CONECT 270 125 CONECT 271 126 CONECT 272 126 CONECT 273 127 CONECT 274 128 CONECT 275 131 CONECT 276 132 CONECT 277 132 CONECT 278 133 CONECT 279 133 CONECT 280 136 CONECT 281 137 CONECT 282 140 CONECT 283 141 CONECT 284 142 CONECT 285 142 CONECT 286 142 CONECT 287 143 CONECT 288 143 CONECT 289 144 CONECT 290 144 CONECT 291 144 CONECT 292 145 MASTER 0 0 0 0 0 0 0 0 292 0 592 0 END SMILES for NP0006556 (Michiganin A)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])O[H])C([H])([H])SC2([H])[H])C([H])([H])O[H])C([H])([H])C2=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])S[H])C([H])([H])C([H])([H])SC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0006556 (Michiganin A)InChI=1S/C92H145N25O26S4/c1-13-45(9)70-88(139)105-54(23-24-69(122)123)78(129)110-62(38-144)76(127)99-34-67(120)101-55-25-28-145-40-64(86(137)106-57(91(142)143)22-19-27-96-92(94)95)111-73(124)48(12)100-84(135)63(114-89(140)71(46(10)14-2)117-90(141)72(47(11)15-3)116-79(55)130)39-146-29-26-56(80(131)115-70)104-81(132)58(30-43(5)6)107-77(128)52(16-4)103-85(136)66-42-147-41-65(112-74(125)51(93)36-118)87(138)109-61(37-119)75(126)98-35-68(121)102-60(32-49-33-97-53-21-18-17-20-50(49)53)83(134)108-59(31-44(7)8)82(133)113-66/h16-18,20-21,33,43-48,51,54-66,70-72,97,118-119,144H,13-15,19,22-32,34-42,93H2,1-12H3,(H,98,126)(H,99,127)(H,100,135)(H,101,120)(H,102,121)(H,103,136)(H,104,132)(H,105,139)(H,106,137)(H,107,128)(H,108,134)(H,109,138)(H,110,129)(H,111,124)(H,112,125)(H,113,133)(H,114,140)(H,115,131)(H,116,130)(H,117,141)(H,122,123)(H,142,143)(H4,94,95,96)/b52-16-/t45-,46-,47-,48-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1 3D Structure for NP0006556 (Michiganin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C92H145N25O26S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2145.5600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2143.96754 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(1S,7R,10S,13S,16S,21R,24S,27R,34S,37S)-16-[(2S)-2-[(2Z)-2-{[(3R,6S,9S,15S,18R)-18-[(2S)-2-amino-3-hydroxypropanamido]-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecan-3-yl]formamido}but-2-enamido]-4-methylpentanamido]-13,34,37-tris[(2S)-butan-2-yl]-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decaazabicyclo[19.10.8]nonatriacontan-27-yl]formamido}-5-carbamimidamidopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(1S,7R,10S,13S,16S,21R,24S,27R,34S,37S)-16-[(2S)-2-[(2Z)-2-{[(3R,6S,9S,15S,18R)-18-[(2S)-2-amino-3-hydroxypropanamido]-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadecan-3-yl]formamido}but-2-enamido]-4-methylpentanamido]-13,34,37-tris[(2S)-butan-2-yl]-10-(2-carboxyethyl)-24-methyl-3,6,9,12,15,22,25,32,35,38-decaoxo-7-(sulfanylmethyl)-19,29-dithia-2,5,8,11,14,23,26,33,36,39-decaazabicyclo[19.10.8]nonatriacontan-27-yl]formamido}-5-carbamimidamidopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC[C@H](NC(=O)[C@H](C)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C(\NC(=O)[C@@H]1CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CC(C)C)C(=O)N1)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H145N25O26S4/c1-13-45(9)70-88(139)105-54(23-24-69(122)123)78(129)110-62(38-144)76(127)99-34-67(120)101-55-25-28-145-40-64(86(137)106-57(91(142)143)22-19-27-96-92(94)95)111-73(124)48(12)100-84(135)63(114-89(140)71(46(10)14-2)117-90(141)72(47(11)15-3)116-79(55)130)39-146-29-26-56(80(131)115-70)104-81(132)58(30-43(5)6)107-77(128)52(16-4)103-85(136)66-42-147-41-65(112-74(125)51(93)36-118)87(138)109-61(37-119)75(126)98-35-68(121)102-60(32-49-33-97-53-21-18-17-20-50(49)53)83(134)108-59(31-44(7)8)82(133)113-66/h16-18,20-21,33,43-48,51,54-66,70-72,97,118-119,144H,13-15,19,22-32,34-42,93H2,1-12H3,(H,98,126)(H,99,127)(H,100,135)(H,101,120)(H,102,121)(H,103,136)(H,104,132)(H,105,139)(H,106,137)(H,107,128)(H,108,134)(H,109,138)(H,110,129)(H,111,124)(H,112,125)(H,113,133)(H,114,140)(H,115,131)(H,116,130)(H,117,141)(H,122,123)(H,142,143)(H4,94,95,96)/b52-16-/t45-,46-,47-,48-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MTKXZQFBKJNJJF-MJLJTCNBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003313 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439960 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584021 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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