Showing NP-Card for Microcin J25 (NP0001582)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-23 01:57:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-08-10 02:55:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001582 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Microcin J25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[18,57-Dibenzyl-9,63-bis(butan-2-yl)-5,8,11,14,17,20,23,26,35,38,41,44,47,50,53,56,59,62,65-nonadecahydroxy-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,32-dioxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0²⁷,³¹]Nonahexaconta-4,7,10,13,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64-nonadecaen-24-yl]propanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Microcin J25 is found in Escherichia coli. It was first documented in 1999 (PMID: 10092860). Based on a literature review very few articles have been published on 3-[18,57-dibenzyl-9,63-bis(butan-2-yl)-5,8,11,14,17,20,23,26,35,38,41,44,47,50,53,56,59,62,65-nonadecahydroxy-3-(1-hydroxyethyl)-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,32-dioxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0²⁷,³¹]Nonahexaconta-4,7,10,13,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64-nonadecaen-24-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0001582 (Microcin J25)
Mrv1652307012117043D
290297 0 0 0 0 999 V2000
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M END
3D MOL for NP0001582 (Microcin J25)
RDKit 3D
290297 0 0 0 0 0 0 0 0999 V2000
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11.4098 1.5106 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2571 3.2398 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7934 0.5509 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2263 1.0151 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0553 3.2927 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4423 5.1568 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0845 4.7190 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9600 -9.2386 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -9.0128 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6575 -7.1249 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
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143283 1 0
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148289 1 0
149290 1 0
M END
3D SDF for NP0001582 (Microcin J25)
Mrv1652307012117043D
290297 0 0 0 0 999 V2000
-2.9207 -10.4142 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 -10.2835 -0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6500 -9.3994 0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1833 -9.9763 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -8.0003 0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6132 -7.4566 -0.9691 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 -6.1970 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -5.5343 -2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2230 -5.5078 -0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0008 -6.3201 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 -6.9601 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7285 -7.8010 0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 -6.7537 -1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1795 -8.1305 -1.9202 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9443 -8.9652 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9035 -7.9511 -3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0322 -5.9538 -1.2464 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5974 -5.3460 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7829 -5.7648 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0223 -4.3198 0.7598 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9229 -4.7181 2.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2347 -5.0433 2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9937 -4.0179 3.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2013 -4.2526 3.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0292 -2.6778 0.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6449 -3.1860 -1.2109 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.5032 -0.3177 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2788 0.9016 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2168 0.9977 -0.9643 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6592 1.0193 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.5811 2.1018 1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8558 5.7403 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.5174 3.7503 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2498 6.6973 1.2403 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 7.4337 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 7.0405 2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 8.6372 0.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7379 9.2948 -0.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8100 9.7272 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9825 10.3387 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6961 10.5825 1.3353 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9932 10.1380 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 9.6246 1.8977 N 0 0 0 0 0 0 0 0 0 0 0 0
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81229 1 0 0 0 0
82230 1 0 0 0 0
85231 1 0 0 0 0
85232 1 0 0 0 0
86233 1 0 0 0 0
89234 1 0 0 0 0
89235 1 0 0 0 0
90236 1 0 0 0 0
93237 1 0 0 0 0
93238 1 0 0 0 0
94239 1 0 0 0 0
97240 1 6 0 0 0
98241 1 0 0 0 0
98242 1 0 0 0 0
100243 1 0 0 0 0
101244 1 0 0 0 0
103245 1 0 0 0 0
104246 1 0 0 0 0
105247 1 0 0 0 0
106248 1 0 0 0 0
109249 1 6 0 0 0
110250 1 0 0 0 0
110251 1 0 0 0 0
112252 1 0 0 0 0
113253 1 0 0 0 0
114254 1 0 0 0 0
115255 1 0 0 0 0
116256 1 0 0 0 0
117257 1 0 0 0 0
120258 1 1 0 0 0
121259 1 0 0 0 0
121260 1 0 0 0 0
122261 1 0 0 0 0
123262 1 0 0 0 0
126263 1 6 0 0 0
127264 1 6 0 0 0
128265 1 0 0 0 0
128266 1 0 0 0 0
128267 1 0 0 0 0
129268 1 0 0 0 0
129269 1 0 0 0 0
130270 1 0 0 0 0
130271 1 0 0 0 0
130272 1 0 0 0 0
131273 1 0 0 0 0
134274 1 1 0 0 0
135275 1 0 0 0 0
135276 1 0 0 0 0
136277 1 0 0 0 0
136278 1 0 0 0 0
137279 1 0 0 0 0
137280 1 0 0 0 0
141281 1 1 0 0 0
142282 1 6 0 0 0
143283 1 0 0 0 0
143284 1 0 0 0 0
143285 1 0 0 0 0
144286 1 0 0 0 0
145287 1 0 0 0 0
148288 1 0 0 0 0
148289 1 0 0 0 0
149290 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001582
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(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])([H])N([H])C(=O)C([H])([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])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C101H139N23O27/c1-11-55(7)84-98(148)108-50-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(41-61-27-31-64(127)32-28-61)88(138)106-46-76(130)103-45-75(129)104-47-77(131)110-57(9)87(137)105-48-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66(35-36-81(135)136)89(139)114-69(42-62-29-33-65(128)34-30-62)91(141)115-70(40-60-23-17-14-18-24-60)92(142)120-82(53(3)4)97(147)107-49-79(133)118-84/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,130)(H,104,129)(H,105,137)(H,106,138)(H,107,147)(H,108,148)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)/t55-,56-,57+,58+,66+,67+,68+,69-,70-,71-,72-,73+,74+,82+,83+,84-,85+,86-/m0/s1
> <INCHI_KEY>
TVZWTTNULXZYTK-UHFFFAOYSA-N
> <FORMULA>
C101H139N23O27
> <MOLECULAR_WEIGHT>
2107.357
> <EXACT_MASS>
2106.021076308
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
290
> <JCHEM_AVERAGE_POLARIZABILITY>
220.72545100730477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,9S,15R,18S,21S,24R,27R,33R,36S,42R,54R,57R,60S,63R,66R)-18,57-dibenzyl-63-(butan-2-yl)-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid
> <JCHEM_LOGP>
-7.275082677586665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.201547542914353
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.990920535792174
> <JCHEM_PKA_STRONGEST_BASIC>
6.742276097245305
> <JCHEM_POLAR_SURFACE_AREA>
740.4200000000001
> <JCHEM_REFRACTIVITY>
535.1407000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,9S,15R,18S,21S,24R,27R,33R,36S,42R,54R,57R,60S,63R,66R)-18,57-dibenzyl-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-(3H-imidazol-4-ylmethyl)-15,33-diisopropyl-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-63-(sec-butyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001582 (Microcin J25)
RDKit 3D
290297 0 0 0 0 0 0 0 0999 V2000
-2.9207 -10.4142 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 -10.2835 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1833 -9.9763 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -8.0003 0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.0754 4.1233 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001582 (Microcin J25)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 -2.921 -10.414 0.435 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.727 -10.284 -0.475 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.650 -9.399 0.121 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.183 -9.976 1.421 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.202 -8.000 0.308 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.613 -7.457 -0.969 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.168 -6.197 -1.203 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.720 -5.534 -2.214 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.223 -5.508 -0.429 0.00 0.00 C+0 HETATM 10 N UNK 0 -4.001 -6.320 0.432 0.00 0.00 N+0 HETATM 11 C UNK 0 -5.174 -6.960 -0.010 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.729 -7.801 0.781 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.825 -6.754 -1.298 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.180 -8.130 -1.920 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.944 -8.965 -2.134 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.904 -7.951 -3.233 0.00 0.00 C+0 HETATM 17 N UNK 0 -7.032 -5.954 -1.246 0.00 0.00 N+0 HETATM 18 C UNK 0 -7.597 -5.346 -0.101 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.783 -5.765 0.214 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.022 -4.320 0.760 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.923 -4.718 2.228 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.235 -5.043 2.838 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.994 -4.018 3.381 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.201 -4.253 3.978 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.671 -5.555 4.036 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.909 -6.580 3.493 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.697 -6.343 2.894 0.00 0.00 C+0 HETATM 28 N UNK 0 -7.504 -2.974 0.606 0.00 0.00 N+0 HETATM 29 C UNK 0 -8.592 -2.440 -0.067 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.306 -1.576 -0.992 0.00 0.00 O+0 HETATM 31 C UNK 0 -10.029 -2.678 0.080 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.645 -3.186 -1.211 0.00 0.00 C+0 HETATM 33 C UNK 0 -12.092 -3.453 -1.122 0.00 0.00 C+0 HETATM 34 C UNK 0 -12.522 -4.687 -0.683 0.00 0.00 C+0 HETATM 35 C UNK 0 -13.877 -4.942 -0.621 0.00 0.00 C+0 HETATM 36 C UNK 0 -14.792 -3.996 -0.985 0.00 0.00 C+0 HETATM 37 O UNK 0 -16.185 -4.201 -0.944 0.00 0.00 O+0 HETATM 38 C UNK 0 -14.354 -2.781 -1.417 0.00 0.00 C+0 HETATM 39 C UNK 0 -13.024 -2.508 -1.487 0.00 0.00 C+0 HETATM 40 N UNK 0 -10.791 -1.619 0.706 0.00 0.00 N+0 HETATM 41 C UNK 0 -10.503 -0.318 1.036 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.403 -0.070 2.307 0.00 0.00 O+0 HETATM 43 C UNK 0 -10.279 0.902 0.222 0.00 0.00 C+0 HETATM 44 C UNK 0 -11.217 0.998 -0.964 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.659 1.019 -0.523 0.00 0.00 C+0 HETATM 46 C UNK 0 -13.611 1.155 -1.629 0.00 0.00 C+0 HETATM 47 O UNK 0 -13.297 1.239 -2.823 0.00 0.00 O+0 HETATM 48 O UNK 0 -14.977 1.192 -1.327 0.00 0.00 O+0 HETATM 49 N UNK 0 -10.581 2.102 1.020 0.00 0.00 N+0 HETATM 50 C UNK 0 -10.014 3.356 0.954 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.501 3.818 2.042 0.00 0.00 O+0 HETATM 52 C UNK 0 -9.910 4.269 -0.215 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.283 4.602 -0.811 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.690 5.934 -0.277 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.642 6.200 0.775 0.00 0.00 C+0 HETATM 56 N UNK 0 -9.451 5.581 0.129 0.00 0.00 N+0 HETATM 57 C UNK 0 -8.191 6.156 -0.110 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.204 7.224 -0.851 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.856 5.740 0.352 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.979 5.074 -0.642 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.736 5.949 -1.845 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.517 3.750 -1.139 0.00 0.00 C+0 HETATM 63 N UNK 0 -6.250 6.697 1.240 0.00 0.00 N+0 HETATM 64 C UNK 0 -5.078 7.434 1.234 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.125 7.040 2.030 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.667 8.637 0.474 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.738 9.295 -0.317 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.810 9.727 0.576 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.982 10.339 0.196 0.00 0.00 C+0 HETATM 70 N UNK 0 -8.696 10.582 1.335 0.00 0.00 N+0 HETATM 71 C UNK 0 -7.993 10.138 2.383 0.00 0.00 C+0 HETATM 72 N UNK 0 -6.854 9.625 1.898 0.00 0.00 N+0 HETATM 73 N UNK 0 -3.409 8.444 -0.212 0.00 0.00 N+0 HETATM 74 C UNK 0 -2.906 9.136 -1.299 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.581 8.452 -2.343 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.675 10.589 -1.453 0.00 0.00 C+0 HETATM 77 N UNK 0 -2.632 11.325 -0.215 0.00 0.00 N+0 HETATM 78 C UNK 0 -1.464 11.927 0.337 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.535 13.132 0.770 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.149 11.263 0.453 0.00 0.00 C+0 HETATM 81 C UNK 0 0.575 11.897 1.650 0.00 0.00 C+0 HETATM 82 N UNK 0 -0.273 9.864 0.770 0.00 0.00 N+0 HETATM 83 C UNK 0 0.805 8.989 0.630 0.00 0.00 C+0 HETATM 84 O UNK 0 0.817 7.885 1.281 0.00 0.00 O+0 HETATM 85 C UNK 0 1.999 9.204 -0.232 0.00 0.00 C+0 HETATM 86 N UNK 0 2.253 7.987 -0.977 0.00 0.00 N+0 HETATM 87 C UNK 0 3.103 6.937 -0.542 0.00 0.00 C+0 HETATM 88 O UNK 0 2.707 5.738 -0.678 0.00 0.00 O+0 HETATM 89 C UNK 0 4.440 7.152 0.070 0.00 0.00 C+0 HETATM 90 N UNK 0 5.188 5.913 0.153 0.00 0.00 N+0 HETATM 91 C UNK 0 6.545 5.824 0.560 0.00 0.00 C+0 HETATM 92 O UNK 0 6.982 4.787 1.085 0.00 0.00 O+0 HETATM 93 C UNK 0 7.389 7.024 0.324 0.00 0.00 C+0 HETATM 94 N UNK 0 8.704 6.943 0.909 0.00 0.00 N+0 HETATM 95 C UNK 0 9.694 5.994 0.718 0.00 0.00 C+0 HETATM 96 O UNK 0 10.481 5.798 1.718 0.00 0.00 O+0 HETATM 97 C UNK 0 9.996 5.162 -0.463 0.00 0.00 C+0 HETATM 98 C UNK 0 9.970 5.911 -1.781 0.00 0.00 C+0 HETATM 99 C UNK 0 10.973 7.033 -1.817 0.00 0.00 C+0 HETATM 100 C UNK 0 10.554 8.291 -1.449 0.00 0.00 C+0 HETATM 101 C UNK 0 11.486 9.319 -1.463 0.00 0.00 C+0 HETATM 102 C UNK 0 12.800 9.115 -1.829 0.00 0.00 C+0 HETATM 103 O UNK 0 13.721 10.182 -1.830 0.00 0.00 O+0 HETATM 104 C UNK 0 13.163 7.841 -2.187 0.00 0.00 C+0 HETATM 105 C UNK 0 12.284 6.784 -2.193 0.00 0.00 C+0 HETATM 106 N UNK 0 11.322 4.563 -0.366 0.00 0.00 N+0 HETATM 107 C UNK 0 11.716 3.239 -0.457 0.00 0.00 C+0 HETATM 108 O UNK 0 12.499 2.961 -1.453 0.00 0.00 O+0 HETATM 109 C UNK 0 11.386 2.085 0.406 0.00 0.00 C+0 HETATM 110 C UNK 0 11.790 2.322 1.870 0.00 0.00 C+0 HETATM 111 C UNK 0 13.238 2.566 1.999 0.00 0.00 C+0 HETATM 112 C UNK 0 14.160 1.555 2.172 0.00 0.00 C+0 HETATM 113 C UNK 0 15.516 1.814 2.295 0.00 0.00 C+0 HETATM 114 C UNK 0 15.980 3.102 2.247 0.00 0.00 C+0 HETATM 115 C UNK 0 15.075 4.123 2.076 0.00 0.00 C+0 HETATM 116 C UNK 0 13.716 3.858 1.954 0.00 0.00 C+0 HETATM 117 N UNK 0 10.019 1.643 0.323 0.00 0.00 N+0 HETATM 118 C UNK 0 9.551 0.397 -0.130 0.00 0.00 C+0 HETATM 119 O UNK 0 8.375 0.282 -0.623 0.00 0.00 O+0 HETATM 120 C UNK 0 10.306 -0.905 -0.107 0.00 0.00 C+0 HETATM 121 C UNK 0 10.261 -1.511 -1.513 0.00 0.00 C+0 HETATM 122 O UNK 0 8.992 -1.853 -1.884 0.00 0.00 O+0 HETATM 123 N UNK 0 9.794 -1.778 0.907 0.00 0.00 N+0 HETATM 124 C UNK 0 10.207 -3.070 1.304 0.00 0.00 C+0 HETATM 125 O UNK 0 10.442 -3.215 2.536 0.00 0.00 O+0 HETATM 126 C UNK 0 10.386 -4.253 0.442 0.00 0.00 C+0 HETATM 127 C UNK 0 11.772 -4.819 0.407 0.00 0.00 C+0 HETATM 128 C UNK 0 12.841 -3.856 -0.008 0.00 0.00 C+0 HETATM 129 C UNK 0 12.185 -5.820 1.390 0.00 0.00 C+0 HETATM 130 C UNK 0 12.176 -5.509 2.845 0.00 0.00 C+0 HETATM 131 N UNK 0 9.444 -5.308 0.907 0.00 0.00 N+0 HETATM 132 C UNK 0 8.961 -6.362 0.151 0.00 0.00 C+0 HETATM 133 O UNK 0 9.100 -7.537 0.658 0.00 0.00 O+0 HETATM 134 C UNK 0 8.297 -6.321 -1.173 0.00 0.00 C+0 HETATM 135 C UNK 0 9.189 -6.241 -2.354 0.00 0.00 C+0 HETATM 136 C UNK 0 9.483 -7.658 -2.802 0.00 0.00 C+0 HETATM 137 C UNK 0 8.618 -8.490 -1.926 0.00 0.00 C+0 HETATM 138 N UNK 0 7.576 -7.558 -1.466 0.00 0.00 N+0 HETATM 139 C UNK 0 6.178 -7.730 -1.316 0.00 0.00 C+0 HETATM 140 O UNK 0 5.559 -8.370 -2.207 0.00 0.00 O+0 HETATM 141 C UNK 0 5.375 -7.210 -0.178 0.00 0.00 C+0 HETATM 142 C UNK 0 4.948 -8.408 0.613 0.00 0.00 C+0 HETATM 143 C UNK 0 6.252 -9.027 1.159 0.00 0.00 C+0 HETATM 144 O UNK 0 4.177 -8.146 1.716 0.00 0.00 O+0 HETATM 145 N UNK 0 4.313 -6.414 -0.726 0.00 0.00 N+0 HETATM 146 C UNK 0 2.982 -6.286 -0.308 0.00 0.00 C+0 HETATM 147 O UNK 0 2.545 -5.119 0.009 0.00 0.00 O+0 HETATM 148 C UNK 0 1.962 -7.355 -0.175 0.00 0.00 C+0 HETATM 149 N UNK 0 1.146 -7.195 0.990 0.00 0.00 N+0 HETATM 150 C UNK 0 -0.262 -7.122 1.044 0.00 0.00 C+0 HETATM 151 O UNK 0 -0.797 -6.226 1.791 0.00 0.00 O+0 HETATM 152 H UNK 0 -3.571 -9.520 0.375 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.505 -11.327 0.176 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.607 -10.572 1.500 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.062 -9.978 -1.468 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.308 -11.324 -0.602 0.00 0.00 H+0 HETATM 157 H UNK 0 0.201 -9.369 -0.606 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.814 -9.592 2.243 0.00 0.00 H+0 HETATM 159 H UNK 0 0.847 -9.622 1.595 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.158 -11.083 1.417 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.145 -8.164 0.919 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.482 -8.066 -1.835 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.869 -4.957 -1.180 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.769 -4.674 0.174 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.706 -6.452 1.428 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.118 -6.320 -2.003 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.839 -8.664 -1.210 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.759 -9.175 -3.220 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.998 -9.895 -1.544 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.087 -8.388 -1.734 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.366 -7.319 -3.942 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.937 -7.644 -3.008 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.974 -8.970 -3.694 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.544 -5.830 -2.176 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.906 -4.285 0.456 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.386 -3.908 2.805 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.283 -5.621 2.362 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.635 -2.985 3.340 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.767 -3.431 4.390 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.610 -5.755 4.498 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.309 -7.593 3.556 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.098 -7.126 2.473 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.896 -2.218 1.108 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.114 -3.597 0.760 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.119 -4.112 -1.518 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.515 -2.460 -2.042 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.848 -5.461 -0.387 0.00 0.00 H+0 HETATM 188 H UNK 0 -14.242 -5.900 -0.281 0.00 0.00 H+0 HETATM 189 H UNK 0 -16.651 -3.961 -0.083 0.00 0.00 H+0 HETATM 190 H UNK 0 -15.069 -2.021 -1.707 0.00 0.00 H+0 HETATM 191 H UNK 0 -12.674 -1.546 -1.839 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.786 -1.979 0.971 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.261 0.875 -0.159 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.977 0.118 -1.613 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.904 1.870 -1.560 0.00 0.00 H+0 HETATM 196 H UNK 0 -12.832 0.023 -0.028 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.764 1.758 0.289 0.00 0.00 H+0 HETATM 198 H UNK 0 -15.372 0.411 -0.854 0.00 0.00 H+0 HETATM 199 H UNK 0 -11.354 1.930 1.740 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.336 3.747 -0.998 0.00 0.00 H+0 HETATM 201 H UNK 0 -11.175 4.659 -1.931 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.973 3.823 -0.496 0.00 0.00 H+0 HETATM 203 H UNK 0 -12.719 5.929 0.147 0.00 0.00 H+0 HETATM 204 H UNK 0 -11.690 6.691 -1.073 0.00 0.00 H+0 HETATM 205 H UNK 0 -10.562 7.274 0.884 0.00 0.00 H+0 HETATM 206 H UNK 0 -10.887 5.696 1.708 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.089 4.833 1.080 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.985 4.801 -0.171 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.302 5.249 -2.643 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.980 6.725 -1.650 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.685 6.311 -2.247 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.674 3.080 -1.385 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.094 3.258 -0.323 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.146 3.936 -2.037 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.881 6.843 2.127 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.393 9.426 1.274 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.055 8.784 -1.238 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.273 10.262 -0.707 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.358 10.612 -0.785 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.302 10.193 3.410 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.131 9.214 2.522 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.797 7.656 0.182 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.504 10.962 -2.130 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.755 10.762 -2.068 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.515 11.435 0.324 0.00 0.00 H+0 HETATM 226 H UNK 0 0.429 11.473 -0.462 0.00 0.00 H+0 HETATM 227 H UNK 0 0.625 12.999 1.468 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.109 11.781 2.532 0.00 0.00 H+0 HETATM 229 H UNK 0 1.547 11.446 1.847 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.189 9.508 1.111 0.00 0.00 H+0 HETATM 231 H UNK 0 1.779 10.040 -0.948 0.00 0.00 H+0 HETATM 232 H UNK 0 2.873 9.521 0.369 0.00 0.00 H+0 HETATM 233 H UNK 0 1.765 7.885 -1.903 0.00 0.00 H+0 HETATM 234 H UNK 0 5.070 7.843 -0.561 0.00 0.00 H+0 HETATM 235 H UNK 0 4.339 7.668 1.044 0.00 0.00 H+0 HETATM 236 H UNK 0 4.675 5.032 -0.106 0.00 0.00 H+0 HETATM 237 H UNK 0 7.419 7.300 -0.750 0.00 0.00 H+0 HETATM 238 H UNK 0 6.787 7.867 0.784 0.00 0.00 H+0 HETATM 239 H UNK 0 8.933 7.746 1.586 0.00 0.00 H+0 HETATM 240 H UNK 0 9.189 4.403 -0.544 0.00 0.00 H+0 HETATM 241 H UNK 0 8.988 6.195 -2.132 0.00 0.00 H+0 HETATM 242 H UNK 0 10.352 5.158 -2.534 0.00 0.00 H+0 HETATM 243 H UNK 0 9.510 8.509 -1.162 0.00 0.00 H+0 HETATM 244 H UNK 0 11.161 10.311 -1.174 0.00 0.00 H+0 HETATM 245 H UNK 0 13.450 11.109 -1.570 0.00 0.00 H+0 HETATM 246 H UNK 0 14.213 7.708 -2.476 0.00 0.00 H+0 HETATM 247 H UNK 0 12.615 5.801 -2.484 0.00 0.00 H+0 HETATM 248 H UNK 0 12.072 5.311 -0.212 0.00 0.00 H+0 HETATM 249 H UNK 0 12.017 1.192 0.132 0.00 0.00 H+0 HETATM 250 H UNK 0 11.410 1.511 2.511 0.00 0.00 H+0 HETATM 251 H UNK 0 11.257 3.240 2.180 0.00 0.00 H+0 HETATM 252 H UNK 0 13.793 0.551 2.209 0.00 0.00 H+0 HETATM 253 H UNK 0 16.226 1.015 2.430 0.00 0.00 H+0 HETATM 254 H UNK 0 17.055 3.293 2.344 0.00 0.00 H+0 HETATM 255 H UNK 0 15.442 5.157 2.040 0.00 0.00 H+0 HETATM 256 H UNK 0 13.085 4.719 1.833 0.00 0.00 H+0 HETATM 257 H UNK 0 9.227 2.311 0.634 0.00 0.00 H+0 HETATM 258 H UNK 0 11.385 -0.703 0.054 0.00 0.00 H+0 HETATM 259 H UNK 0 11.048 -2.247 -1.590 0.00 0.00 H+0 HETATM 260 H UNK 0 10.574 -0.695 -2.243 0.00 0.00 H+0 HETATM 261 H UNK 0 8.933 -2.578 -2.537 0.00 0.00 H+0 HETATM 262 H UNK 0 8.953 -1.357 1.444 0.00 0.00 H+0 HETATM 263 H UNK 0 10.001 -4.039 -0.590 0.00 0.00 H+0 HETATM 264 H UNK 0 11.703 -5.496 -0.591 0.00 0.00 H+0 HETATM 265 H UNK 0 12.644 -2.895 0.522 0.00 0.00 H+0 HETATM 266 H UNK 0 13.854 -4.222 0.279 0.00 0.00 H+0 HETATM 267 H UNK 0 12.861 -3.725 -1.092 0.00 0.00 H+0 HETATM 268 H UNK 0 11.699 -6.819 1.187 0.00 0.00 H+0 HETATM 269 H UNK 0 13.277 -6.063 1.145 0.00 0.00 H+0 HETATM 270 H UNK 0 12.642 -4.550 3.126 0.00 0.00 H+0 HETATM 271 H UNK 0 11.170 -5.621 3.291 0.00 0.00 H+0 HETATM 272 H UNK 0 12.816 -6.271 3.401 0.00 0.00 H+0 HETATM 273 H UNK 0 9.138 -5.214 1.920 0.00 0.00 H+0 HETATM 274 H UNK 0 7.578 -5.462 -1.236 0.00 0.00 H+0 HETATM 275 H UNK 0 10.065 -5.614 -2.307 0.00 0.00 H+0 HETATM 276 H UNK 0 8.563 -5.806 -3.199 0.00 0.00 H+0 HETATM 277 H UNK 0 9.263 -7.827 -3.883 0.00 0.00 H+0 HETATM 278 H UNK 0 10.573 -7.857 -2.691 0.00 0.00 H+0 HETATM 279 H UNK 0 8.167 -9.284 -2.565 0.00 0.00 H+0 HETATM 280 H UNK 0 9.169 -8.965 -1.118 0.00 0.00 H+0 HETATM 281 H UNK 0 6.090 -6.598 0.427 0.00 0.00 H+0 HETATM 282 H UNK 0 4.555 -9.205 -0.060 0.00 0.00 H+0 HETATM 283 H UNK 0 5.970 -10.044 1.560 0.00 0.00 H+0 HETATM 284 H UNK 0 6.681 -8.422 1.956 0.00 0.00 H+0 HETATM 285 H UNK 0 6.960 -9.239 0.324 0.00 0.00 H+0 HETATM 286 H UNK 0 3.853 -9.013 2.064 0.00 0.00 H+0 HETATM 287 H UNK 0 4.591 -5.827 -1.578 0.00 0.00 H+0 HETATM 288 H UNK 0 1.286 -7.208 -1.077 0.00 0.00 H+0 HETATM 289 H UNK 0 2.353 -8.375 -0.311 0.00 0.00 H+0 HETATM 290 H UNK 0 1.658 -7.125 1.919 0.00 0.00 H+0 CONECT 1 2 152 153 154 CONECT 2 1 3 155 156 CONECT 3 2 4 5 157 CONECT 4 3 158 159 160 CONECT 5 3 6 150 161 CONECT 6 5 7 162 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 163 164 CONECT 10 9 11 165 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 17 166 CONECT 14 13 15 16 167 CONECT 15 14 168 169 170 CONECT 16 14 171 172 173 CONECT 17 13 18 174 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 28 175 CONECT 21 20 22 176 177 CONECT 22 21 23 27 CONECT 23 22 24 178 CONECT 24 23 25 179 CONECT 25 24 26 180 CONECT 26 25 27 181 CONECT 27 26 22 182 CONECT 28 20 29 183 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 40 184 CONECT 32 31 33 185 186 CONECT 33 32 34 39 CONECT 34 33 35 187 CONECT 35 34 36 188 CONECT 36 35 37 38 CONECT 37 36 189 CONECT 38 36 39 190 CONECT 39 38 33 191 CONECT 40 31 41 192 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 49 193 CONECT 44 43 45 194 195 CONECT 45 44 46 196 197 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 198 CONECT 49 43 50 199 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 200 CONECT 53 52 54 201 202 CONECT 54 53 55 203 204 CONECT 55 54 56 205 206 CONECT 56 55 57 52 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 63 207 CONECT 60 59 61 62 208 CONECT 61 60 209 210 211 CONECT 62 60 212 213 214 CONECT 63 59 64 215 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 73 216 CONECT 67 66 68 217 218 CONECT 68 67 69 72 CONECT 69 68 70 219 CONECT 70 69 71 CONECT 71 70 72 220 CONECT 72 71 68 221 CONECT 73 66 74 222 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 223 224 CONECT 77 76 78 225 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 82 226 CONECT 81 80 227 228 229 CONECT 82 80 83 230 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 231 232 CONECT 86 85 87 233 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 234 235 CONECT 90 89 91 236 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 237 238 CONECT 94 93 95 239 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 106 240 CONECT 98 97 99 241 242 CONECT 99 98 100 105 CONECT 100 99 101 243 CONECT 101 100 102 244 CONECT 102 101 103 104 CONECT 103 102 245 CONECT 104 102 105 246 CONECT 105 104 99 247 CONECT 106 97 107 248 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 117 249 CONECT 110 109 111 250 251 CONECT 111 110 112 116 CONECT 112 111 113 252 CONECT 113 112 114 253 CONECT 114 113 115 254 CONECT 115 114 116 255 CONECT 116 115 111 256 CONECT 117 109 118 257 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 121 123 258 CONECT 121 120 122 259 260 CONECT 122 121 261 CONECT 123 120 124 262 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 131 263 CONECT 127 126 128 129 264 CONECT 128 127 265 266 267 CONECT 129 127 130 268 269 CONECT 130 129 270 271 272 CONECT 131 126 132 273 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 135 138 274 CONECT 135 134 136 275 276 CONECT 136 135 137 277 278 CONECT 137 136 138 279 280 CONECT 138 137 139 134 CONECT 139 138 140 141 CONECT 140 139 CONECT 141 139 142 145 281 CONECT 142 141 143 144 282 CONECT 143 142 283 284 285 CONECT 144 142 286 CONECT 145 141 146 287 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 149 288 289 CONECT 149 148 150 290 CONECT 150 149 151 5 CONECT 151 150 CONECT 152 1 CONECT 153 1 CONECT 154 1 CONECT 155 2 CONECT 156 2 CONECT 157 3 CONECT 158 4 CONECT 159 4 CONECT 160 4 CONECT 161 5 CONECT 162 6 CONECT 163 9 CONECT 164 9 CONECT 165 10 CONECT 166 13 CONECT 167 14 CONECT 168 15 CONECT 169 15 CONECT 170 15 CONECT 171 16 CONECT 172 16 CONECT 173 16 CONECT 174 17 CONECT 175 20 CONECT 176 21 CONECT 177 21 CONECT 178 23 CONECT 179 24 CONECT 180 25 CONECT 181 26 CONECT 182 27 CONECT 183 28 CONECT 184 31 CONECT 185 32 CONECT 186 32 CONECT 187 34 CONECT 188 35 CONECT 189 37 CONECT 190 38 CONECT 191 39 CONECT 192 40 CONECT 193 43 CONECT 194 44 CONECT 195 44 CONECT 196 45 CONECT 197 45 CONECT 198 48 CONECT 199 49 CONECT 200 52 CONECT 201 53 CONECT 202 53 CONECT 203 54 CONECT 204 54 CONECT 205 55 CONECT 206 55 CONECT 207 59 CONECT 208 60 CONECT 209 61 CONECT 210 61 CONECT 211 61 CONECT 212 62 CONECT 213 62 CONECT 214 62 CONECT 215 63 CONECT 216 66 CONECT 217 67 CONECT 218 67 CONECT 219 69 CONECT 220 71 CONECT 221 72 CONECT 222 73 CONECT 223 76 CONECT 224 76 CONECT 225 77 CONECT 226 80 CONECT 227 81 CONECT 228 81 CONECT 229 81 CONECT 230 82 CONECT 231 85 CONECT 232 85 CONECT 233 86 CONECT 234 89 CONECT 235 89 CONECT 236 90 CONECT 237 93 CONECT 238 93 CONECT 239 94 CONECT 240 97 CONECT 241 98 CONECT 242 98 CONECT 243 100 CONECT 244 101 CONECT 245 103 CONECT 246 104 CONECT 247 105 CONECT 248 106 CONECT 249 109 CONECT 250 110 CONECT 251 110 CONECT 252 112 CONECT 253 113 CONECT 254 114 CONECT 255 115 CONECT 256 116 CONECT 257 117 CONECT 258 120 CONECT 259 121 CONECT 260 121 CONECT 261 122 CONECT 262 123 CONECT 263 126 CONECT 264 127 CONECT 265 128 CONECT 266 128 CONECT 267 128 CONECT 268 129 CONECT 269 129 CONECT 270 130 CONECT 271 130 CONECT 272 130 CONECT 273 131 CONECT 274 134 CONECT 275 135 CONECT 276 135 CONECT 277 136 CONECT 278 136 CONECT 279 137 CONECT 280 137 CONECT 281 141 CONECT 282 142 CONECT 283 143 CONECT 284 143 CONECT 285 143 CONECT 286 144 CONECT 287 145 CONECT 288 148 CONECT 289 148 CONECT 290 149 MASTER 0 0 0 0 0 0 0 0 290 0 594 0 END SMILES for NP0001582 (Microcin J25)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(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])([H])N([H])C(=O)C([H])([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])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0001582 (Microcin J25)InChI=1S/C101H139N23O27/c1-11-55(7)84-98(148)108-50-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(41-61-27-31-64(127)32-28-61)88(138)106-46-76(130)103-45-75(129)104-47-77(131)110-57(9)87(137)105-48-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66(35-36-81(135)136)89(139)114-69(42-62-29-33-65(128)34-30-62)91(141)115-70(40-60-23-17-14-18-24-60)92(142)120-82(53(3)4)97(147)107-49-79(133)118-84/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,130)(H,104,129)(H,105,137)(H,106,138)(H,107,147)(H,108,148)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)/t55-,56-,57+,58+,66+,67+,68+,69-,70-,71-,72-,73+,74+,82+,83+,84-,85+,86-/m0/s1 3D Structure for NP0001582 (Microcin J25) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C101H139N23O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2107.3570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2106.02108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,9S,15R,18S,21S,24R,27R,33R,36S,42R,54R,57R,60S,63R,66R)-18,57-dibenzyl-63-(butan-2-yl)-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-[(1H-imidazol-5-yl)methyl]-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-15,33-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,9S,15R,18S,21S,24R,27R,33R,36S,42R,54R,57R,60S,63R,66R)-18,57-dibenzyl-9-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-60-(hydroxymethyl)-21,54-bis[(4-hydroxyphenyl)methyl]-36-(3H-imidazol-4-ylmethyl)-15,33-diisopropyl-42-methyl-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-63-(sec-butyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazatricyclo[64.3.0.0^{27,31}]nonahexacontan-24-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]2([H])N(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])([H])N([H])C(=O)C([H])([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])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C101H139N23O27/c1-11-55(7)84-98(148)108-50-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(41-61-27-31-64(127)32-28-61)88(138)106-46-76(130)103-45-75(129)104-47-77(131)110-57(9)87(137)105-48-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66(35-36-81(135)136)89(139)114-69(42-62-29-33-65(128)34-30-62)91(141)115-70(40-60-23-17-14-18-24-60)92(142)120-82(53(3)4)97(147)107-49-79(133)118-84/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,130)(H,104,129)(H,105,137)(H,106,138)(H,107,147)(H,108,148)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)/t55-,56-,57+,58+,66+,67+,68+,69-,70-,71-,72-,73+,74+,82+,83+,84-,85+,86-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVZWTTNULXZYTK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005946 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444033 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584748 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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