Showing NP-Card for Anantin B2 (NP0016265)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:17:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:22:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016265 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anantin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anantin B2 is found in Streptomyces. Based on a literature review very few articles have been published on 2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-({[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-3,6,9,12,15,18,21,25-octahydroxy-20-[(C-hydroxycarbonimidoyl)methyl]-14-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-23-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016265 (Anantin B2)
Mrv1652307042107143D
220226 0 0 0 0 999 V2000
-0.0638 -5.4538 5.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 -6.0432 3.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.2938 -0.1644 3.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
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117219 1 0 0 0 0
118220 1 0 0 0 0
M END
3D MOL for NP0016265 (Anantin B2)
RDKit 3D
220226 0 0 0 0 0 0 0 0999 V2000
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118220 1 0
M END
3D SDF for NP0016265 (Anantin B2)
Mrv1652307042107143D
220226 0 0 0 0 999 V2000
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51165 1 0 0 0 0
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59170 1 0 0 0 0
59171 1 0 0 0 0
61172 1 0 0 0 0
62173 1 0 0 0 0
64174 1 0 0 0 0
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66176 1 0 0 0 0
69177 1 0 0 0 0
70178 1 1 0 0 0
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71180 1 0 0 0 0
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76184 1 0 0 0 0
79185 1 0 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
83188 1 0 0 0 0
84189 1 1 0 0 0
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85192 1 0 0 0 0
86193 1 0 0 0 0
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88198 1 0 0 0 0
91199 1 1 0 0 0
92200 1 0 0 0 0
92201 1 0 0 0 0
94202 1 0 0 0 0
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96204 1 0 0 0 0
99205 1 0 0 0 0
99206 1 0 0 0 0
100207 1 0 0 0 0
103208 1 6 0 0 0
104209 1 0 0 0 0
104210 1 0 0 0 0
106211 1 0 0 0 0
107212 1 0 0 0 0
109213 1 0 0 0 0
110214 1 0 0 0 0
111215 1 0 0 0 0
112216 1 0 0 0 0
114217 1 0 0 0 0
117218 1 0 0 0 0
117219 1 0 0 0 0
118220 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016265
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([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])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H100N20O21/c1-5-42(3)68-78(119)88-38-66(108)91-55(28-47-32-82-51-20-14-13-19-50(47)51)71(112)87-37-65(107)93-57(30-60(80)102)75(116)95-58(31-61(103)83-35-63(105)90-53(76(117)98-68)26-45-17-11-8-12-18-45)77(118)99-69(43(4)6-2)79(120)96-52(25-44-15-9-7-10-16-44)70(111)86-36-64(106)92-56(29-48-33-81-41-89-48)74(115)94-54(27-46-21-23-49(101)24-22-46)73(114)97-59(40-100)72(113)85-34-62(104)84-39-67(109)110/h7-24,32-33,41-43,52-59,68-69,82,100-101H,5-6,25-31,34-40H2,1-4H3,(H2,80,102)(H,81,89)(H,83,103)(H,84,104)(H,85,113)(H,86,111)(H,87,112)(H,88,119)(H,90,105)(H,91,108)(H,92,106)(H,93,107)(H,94,115)(H,95,116)(H,96,120)(H,97,114)(H,98,117)(H,99,118)(H,109,110)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,68-,69-/m0/s1
> <INCHI_KEY>
KAPDWNVKXTVBBX-BPQGHQGNSA-N
> <FORMULA>
C79H100N20O21
> <MOLECULAR_WEIGHT>
1665.788
> <EXACT_MASS>
1664.73719032
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
220
> <JCHEM_AVERAGE_POLARIZABILITY>
168.69852949978147
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-[(1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetic acid
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
-7.636480515629527
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.49701969688755
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535804987882479
> <JCHEM_PKA_STRONGEST_BASIC>
6.742519540926092
> <JCHEM_POLAR_SURFACE_AREA>
630.9199999999998
> <JCHEM_REFRACTIVITY>
421.5300000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016265 (Anantin B2)
RDKit 3D
220226 0 0 0 0 0 0 0 0999 V2000
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1.8801 7.0110 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4577 6.6758 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2567 0.2008 3.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016265 (Anantin B2)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 -0.064 -5.454 5.225 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.250 -6.043 3.849 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.066 -5.156 2.976 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.243 -5.806 1.617 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.489 -3.749 2.817 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.340 -2.960 1.967 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.096 -1.741 1.334 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.352 -1.731 0.070 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.586 -0.487 1.944 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.294 -0.164 3.242 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.750 0.025 3.064 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.271 1.285 2.757 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.619 1.496 2.597 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.524 0.478 2.733 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.052 -0.776 3.036 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.689 -0.977 3.194 0.00 0.00 C+0 HETATM 17 N UNK 0 -0.877 0.598 1.022 0.00 0.00 N+0 HETATM 18 C UNK 0 0.040 1.440 0.368 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.252 1.812 -0.829 0.00 0.00 O+0 HETATM 20 C UNK 0 1.314 1.970 0.882 0.00 0.00 C+0 HETATM 21 N UNK 0 1.218 2.768 2.057 0.00 0.00 N+0 HETATM 22 C UNK 0 2.362 3.442 2.544 0.00 0.00 C+0 HETATM 23 O UNK 0 2.205 4.465 3.290 0.00 0.00 O+0 HETATM 24 C UNK 0 3.773 3.062 2.265 0.00 0.00 C+0 HETATM 25 C UNK 0 4.505 4.209 1.663 0.00 0.00 C+0 HETATM 26 C UNK 0 3.794 5.510 1.815 0.00 0.00 C+0 HETATM 27 O UNK 0 4.226 6.336 2.633 0.00 0.00 O+0 HETATM 28 N UNK 0 2.654 5.800 1.040 0.00 0.00 N+0 HETATM 29 C UNK 0 1.880 7.011 1.090 0.00 0.00 C+0 HETATM 30 C UNK 0 0.458 6.676 1.001 0.00 0.00 C+0 HETATM 31 O UNK 0 0.069 5.458 0.985 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.570 7.653 0.924 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.982 7.230 0.849 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.922 8.149 1.523 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.607 8.253 2.966 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.264 7.394 3.847 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.989 7.473 5.179 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.082 8.378 5.663 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.428 9.228 4.811 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.708 9.148 3.453 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.241 7.068 -0.634 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.778 7.955 -1.384 0.00 0.00 O+0 HETATM 43 N UNK 0 -2.959 5.969 -1.122 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.256 5.696 -2.514 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.993 4.442 -2.668 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.261 3.818 -1.574 0.00 0.00 O+0 HETATM 47 N UNK 0 -4.449 3.824 -3.850 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.180 2.538 -3.739 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.578 2.917 -4.263 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.556 1.849 -4.256 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.564 0.596 -3.726 0.00 0.00 C+0 HETATM 52 N UNK 0 -8.738 -0.042 -4.038 0.00 0.00 N+0 HETATM 53 C UNK 0 -9.431 0.836 -4.756 0.00 0.00 C+0 HETATM 54 N UNK 0 -8.755 1.969 -4.901 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.677 1.527 -4.701 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.549 1.850 -5.897 0.00 0.00 O+0 HETATM 57 N UNK 0 -4.362 0.253 -4.256 0.00 0.00 N+0 HETATM 58 C UNK 0 -3.923 -0.912 -4.977 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.614 -0.776 -5.687 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.439 -0.472 -4.912 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.037 0.825 -4.707 0.00 0.00 C+0 HETATM 62 C UNK 0 0.091 1.169 -4.014 0.00 0.00 C+0 HETATM 63 C UNK 0 0.876 0.159 -3.487 0.00 0.00 C+0 HETATM 64 O UNK 0 2.013 0.494 -2.791 0.00 0.00 O+0 HETATM 65 C UNK 0 0.501 -1.173 -3.673 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.654 -1.469 -4.384 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.996 -2.107 -4.119 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.733 -1.911 -2.879 0.00 0.00 O+0 HETATM 69 N UNK 0 -4.318 -3.430 -4.481 0.00 0.00 N+0 HETATM 70 C UNK 0 -4.333 -4.473 -3.474 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.788 -4.630 -2.941 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.587 -4.973 -4.028 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.977 -5.792 -3.995 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.767 -6.055 -5.204 0.00 0.00 O+0 HETATM 75 N UNK 0 -3.865 -6.861 -3.023 0.00 0.00 N+0 HETATM 76 C UNK 0 -3.544 -8.205 -3.391 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.425 -9.149 -2.272 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.170 -10.380 -2.543 0.00 0.00 O+0 HETATM 79 N UNK 0 -3.561 -8.853 -0.901 0.00 0.00 N+0 HETATM 80 C UNK 0 -3.423 -9.865 0.139 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.453 -10.900 -0.067 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.269 -10.825 -1.008 0.00 0.00 O+0 HETATM 83 O UNK 0 -4.516 -11.984 0.801 0.00 0.00 O+0 HETATM 84 C UNK 0 2.227 8.034 0.048 0.00 0.00 C+0 HETATM 85 C UNK 0 3.681 8.479 0.178 0.00 0.00 C+0 HETATM 86 C UNK 0 1.946 7.649 -1.365 0.00 0.00 C+0 HETATM 87 C UNK 0 2.678 6.445 -1.867 0.00 0.00 C+0 HETATM 88 N UNK 0 5.899 4.317 1.998 0.00 0.00 N+0 HETATM 89 C UNK 0 6.767 3.515 2.713 0.00 0.00 C+0 HETATM 90 O UNK 0 7.684 2.920 2.023 0.00 0.00 O+0 HETATM 91 C UNK 0 6.835 3.210 4.157 0.00 0.00 C+0 HETATM 92 C UNK 0 7.762 4.300 4.754 0.00 0.00 C+0 HETATM 93 C UNK 0 9.101 4.194 4.076 0.00 0.00 C+0 HETATM 94 N UNK 0 9.501 5.037 3.019 0.00 0.00 N+0 HETATM 95 O UNK 0 9.925 3.313 4.453 0.00 0.00 O+0 HETATM 96 N UNK 0 7.492 1.962 4.431 0.00 0.00 N+0 HETATM 97 C UNK 0 7.479 0.793 3.629 0.00 0.00 C+0 HETATM 98 O UNK 0 8.562 0.195 3.398 0.00 0.00 O+0 HETATM 99 C UNK 0 6.257 0.201 3.020 0.00 0.00 C+0 HETATM 100 N UNK 0 6.585 -1.030 2.339 0.00 0.00 N+0 HETATM 101 C UNK 0 5.694 -2.088 2.067 0.00 0.00 C+0 HETATM 102 O UNK 0 6.032 -3.289 2.193 0.00 0.00 O+0 HETATM 103 C UNK 0 4.278 -1.826 1.605 0.00 0.00 C+0 HETATM 104 C UNK 0 4.353 -1.037 0.283 0.00 0.00 C+0 HETATM 105 C UNK 0 5.062 -1.775 -0.754 0.00 0.00 C+0 HETATM 106 C UNK 0 6.378 -1.567 -1.148 0.00 0.00 C+0 HETATM 107 N UNK 0 6.683 -2.458 -2.140 0.00 0.00 N+0 HETATM 108 C UNK 0 5.604 -3.221 -2.384 0.00 0.00 C+0 HETATM 109 C UNK 0 5.376 -4.241 -3.264 0.00 0.00 C+0 HETATM 110 C UNK 0 4.127 -4.869 -3.306 0.00 0.00 C+0 HETATM 111 C UNK 0 3.135 -4.436 -2.443 0.00 0.00 C+0 HETATM 112 C UNK 0 3.343 -3.417 -1.558 0.00 0.00 C+0 HETATM 113 C UNK 0 4.595 -2.811 -1.536 0.00 0.00 C+0 HETATM 114 N UNK 0 3.574 -1.041 2.590 0.00 0.00 N+0 HETATM 115 C UNK 0 2.956 -1.458 3.759 0.00 0.00 C+0 HETATM 116 O UNK 0 2.996 -0.623 4.754 0.00 0.00 O+0 HETATM 117 C UNK 0 2.245 -2.690 4.101 0.00 0.00 C+0 HETATM 118 N UNK 0 2.079 -3.663 3.062 0.00 0.00 N+0 HETATM 119 C UNK 0 0.898 -3.854 2.305 0.00 0.00 C+0 HETATM 120 O UNK 0 1.028 -4.142 1.086 0.00 0.00 O+0 HETATM 121 H UNK 0 0.799 -4.812 5.338 0.00 0.00 H+0 HETATM 122 H UNK 0 0.018 -6.265 6.002 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.013 -4.922 5.519 0.00 0.00 H+0 HETATM 124 H UNK 0 0.718 -6.353 3.402 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.827 -6.995 3.973 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.076 -5.047 3.413 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.025 -6.607 1.764 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.719 -5.111 0.881 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.363 -6.314 1.238 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.506 -3.302 3.832 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.318 -3.391 1.798 0.00 0.00 H+0 HETATM 132 H UNK 0 0.515 -0.573 2.108 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.910 0.781 3.689 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.173 -1.023 3.948 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.599 2.132 2.640 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.980 2.485 2.361 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.598 0.649 2.606 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.784 -1.563 3.134 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.387 -1.971 3.439 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.889 0.753 0.825 0.00 0.00 H+0 HETATM 141 H UNK 0 1.987 1.091 1.004 0.00 0.00 H+0 HETATM 142 H UNK 0 1.729 2.660 0.085 0.00 0.00 H+0 HETATM 143 H UNK 0 0.286 2.852 2.548 0.00 0.00 H+0 HETATM 144 H UNK 0 3.711 2.250 1.492 0.00 0.00 H+0 HETATM 145 H UNK 0 4.257 2.632 3.167 0.00 0.00 H+0 HETATM 146 H UNK 0 4.481 4.035 0.533 0.00 0.00 H+0 HETATM 147 H UNK 0 2.336 5.041 0.362 0.00 0.00 H+0 HETATM 148 H UNK 0 2.122 7.489 2.080 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.391 8.666 0.907 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.028 6.164 1.221 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.952 7.748 1.352 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.782 9.159 1.081 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.993 6.678 3.428 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.491 6.822 5.873 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.867 8.439 6.735 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.707 9.949 5.181 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.192 9.816 2.801 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.333 5.257 -0.434 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.745 6.557 -3.022 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.268 5.561 -3.031 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.290 4.239 -4.762 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.255 2.195 -2.710 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.989 3.769 -3.663 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.483 3.336 -5.298 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.810 0.138 -3.138 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.419 0.639 -5.160 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.106 2.803 -5.430 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.446 0.102 -3.188 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.667 -1.022 -5.826 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.488 -1.749 -6.263 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.791 -0.031 -6.526 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.660 1.623 -5.122 0.00 0.00 H+0 HETATM 173 H UNK 0 0.334 2.208 -3.903 0.00 0.00 H+0 HETATM 174 H UNK 0 2.015 0.648 -1.799 0.00 0.00 H+0 HETATM 175 H UNK 0 1.142 -1.914 -3.242 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.879 -2.536 -4.486 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.551 -3.638 -5.474 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.757 -4.138 -2.607 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.101 -3.731 -2.411 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.720 -5.450 -2.200 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.514 -4.714 -3.836 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.028 -6.629 -2.022 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.310 -8.639 -4.091 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.600 -8.212 -4.013 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.769 -7.896 -0.594 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.410 -10.328 0.068 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.492 -9.366 1.132 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.764 -11.838 1.787 0.00 0.00 H+0 HETATM 189 H UNK 0 1.627 8.936 0.275 0.00 0.00 H+0 HETATM 190 H UNK 0 4.367 7.741 -0.251 0.00 0.00 H+0 HETATM 191 H UNK 0 3.837 8.727 1.231 0.00 0.00 H+0 HETATM 192 H UNK 0 3.774 9.411 -0.406 0.00 0.00 H+0 HETATM 193 H UNK 0 2.305 8.518 -1.998 0.00 0.00 H+0 HETATM 194 H UNK 0 0.861 7.608 -1.560 0.00 0.00 H+0 HETATM 195 H UNK 0 3.577 6.176 -1.315 0.00 0.00 H+0 HETATM 196 H UNK 0 2.015 5.558 -1.918 0.00 0.00 H+0 HETATM 197 H UNK 0 3.021 6.603 -2.942 0.00 0.00 H+0 HETATM 198 H UNK 0 6.325 5.231 1.565 0.00 0.00 H+0 HETATM 199 H UNK 0 5.896 3.340 4.710 0.00 0.00 H+0 HETATM 200 H UNK 0 7.930 4.146 5.816 0.00 0.00 H+0 HETATM 201 H UNK 0 7.382 5.309 4.531 0.00 0.00 H+0 HETATM 202 H UNK 0 10.112 4.688 2.261 0.00 0.00 H+0 HETATM 203 H UNK 0 9.181 6.021 2.996 0.00 0.00 H+0 HETATM 204 H UNK 0 8.047 1.915 5.330 0.00 0.00 H+0 HETATM 205 H UNK 0 5.495 -0.016 3.834 0.00 0.00 H+0 HETATM 206 H UNK 0 5.735 0.940 2.380 0.00 0.00 H+0 HETATM 207 H UNK 0 7.587 -1.159 2.013 0.00 0.00 H+0 HETATM 208 H UNK 0 3.781 -2.760 1.303 0.00 0.00 H+0 HETATM 209 H UNK 0 3.269 -1.006 -0.043 0.00 0.00 H+0 HETATM 210 H UNK 0 4.759 -0.049 0.470 0.00 0.00 H+0 HETATM 211 H UNK 0 7.106 -0.849 -0.790 0.00 0.00 H+0 HETATM 212 H UNK 0 7.604 -2.529 -2.628 0.00 0.00 H+0 HETATM 213 H UNK 0 6.120 -4.607 -3.959 0.00 0.00 H+0 HETATM 214 H UNK 0 3.943 -5.687 -4.009 0.00 0.00 H+0 HETATM 215 H UNK 0 2.158 -4.897 -2.454 0.00 0.00 H+0 HETATM 216 H UNK 0 2.547 -3.098 -0.900 0.00 0.00 H+0 HETATM 217 H UNK 0 3.531 0.019 2.404 0.00 0.00 H+0 HETATM 218 H UNK 0 1.269 -2.447 4.609 0.00 0.00 H+0 HETATM 219 H UNK 0 2.839 -3.153 4.959 0.00 0.00 H+0 HETATM 220 H UNK 0 2.946 -4.269 2.897 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 124 125 CONECT 3 2 4 5 126 CONECT 4 3 127 128 129 CONECT 5 3 6 119 130 CONECT 6 5 7 131 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 132 CONECT 10 9 11 133 134 CONECT 11 10 12 16 CONECT 12 11 13 135 CONECT 13 12 14 136 CONECT 14 13 15 137 CONECT 15 14 16 138 CONECT 16 15 11 139 CONECT 17 9 18 140 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 141 142 CONECT 21 20 22 143 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 144 145 CONECT 25 24 26 88 146 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 147 CONECT 29 28 30 84 148 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 149 CONECT 33 32 34 41 150 CONECT 34 33 35 151 152 CONECT 35 34 36 40 CONECT 36 35 37 153 CONECT 37 36 38 154 CONECT 38 37 39 155 CONECT 39 38 40 156 CONECT 40 39 35 157 CONECT 41 33 42 43 CONECT 42 41 CONECT 43 41 44 158 CONECT 44 43 45 159 160 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 161 CONECT 48 47 49 55 162 CONECT 49 48 50 163 164 CONECT 50 49 51 54 CONECT 51 50 52 165 CONECT 52 51 53 CONECT 53 52 54 166 CONECT 54 53 50 167 CONECT 55 48 56 57 CONECT 56 55 CONECT 57 55 58 168 CONECT 58 57 59 67 169 CONECT 59 58 60 170 171 CONECT 60 59 61 66 CONECT 61 60 62 172 CONECT 62 61 63 173 CONECT 63 62 64 65 CONECT 64 63 174 CONECT 65 63 66 175 CONECT 66 65 60 176 CONECT 67 58 68 69 CONECT 68 67 CONECT 69 67 70 177 CONECT 70 69 71 73 178 CONECT 71 70 72 179 180 CONECT 72 71 181 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 182 CONECT 76 75 77 183 184 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 185 CONECT 80 79 81 186 187 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 188 CONECT 84 29 85 86 189 CONECT 85 84 190 191 192 CONECT 86 84 87 193 194 CONECT 87 86 195 196 197 CONECT 88 25 89 198 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 96 199 CONECT 92 91 93 200 201 CONECT 93 92 94 95 CONECT 94 93 202 203 CONECT 95 93 CONECT 96 91 97 204 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 205 206 CONECT 100 99 101 207 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 114 208 CONECT 104 103 105 209 210 CONECT 105 104 106 113 CONECT 106 105 107 211 CONECT 107 106 108 212 CONECT 108 107 109 113 CONECT 109 108 110 213 CONECT 110 109 111 214 CONECT 111 110 112 215 CONECT 112 111 113 216 CONECT 113 112 105 108 CONECT 114 103 115 217 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 118 218 219 CONECT 118 117 119 220 CONECT 119 118 120 5 CONECT 120 119 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 2 CONECT 125 2 CONECT 126 3 CONECT 127 4 CONECT 128 4 CONECT 129 4 CONECT 130 5 CONECT 131 6 CONECT 132 9 CONECT 133 10 CONECT 134 10 CONECT 135 12 CONECT 136 13 CONECT 137 14 CONECT 138 15 CONECT 139 16 CONECT 140 17 CONECT 141 20 CONECT 142 20 CONECT 143 21 CONECT 144 24 CONECT 145 24 CONECT 146 25 CONECT 147 28 CONECT 148 29 CONECT 149 32 CONECT 150 33 CONECT 151 34 CONECT 152 34 CONECT 153 36 CONECT 154 37 CONECT 155 38 CONECT 156 39 CONECT 157 40 CONECT 158 43 CONECT 159 44 CONECT 160 44 CONECT 161 47 CONECT 162 48 CONECT 163 49 CONECT 164 49 CONECT 165 51 CONECT 166 53 CONECT 167 54 CONECT 168 57 CONECT 169 58 CONECT 170 59 CONECT 171 59 CONECT 172 61 CONECT 173 62 CONECT 174 64 CONECT 175 65 CONECT 176 66 CONECT 177 69 CONECT 178 70 CONECT 179 71 CONECT 180 71 CONECT 181 72 CONECT 182 75 CONECT 183 76 CONECT 184 76 CONECT 185 79 CONECT 186 80 CONECT 187 80 CONECT 188 83 CONECT 189 84 CONECT 190 85 CONECT 191 85 CONECT 192 85 CONECT 193 86 CONECT 194 86 CONECT 195 87 CONECT 196 87 CONECT 197 87 CONECT 198 88 CONECT 199 91 CONECT 200 92 CONECT 201 92 CONECT 202 94 CONECT 203 94 CONECT 204 96 CONECT 205 99 CONECT 206 99 CONECT 207 100 CONECT 208 103 CONECT 209 104 CONECT 210 104 CONECT 211 106 CONECT 212 107 CONECT 213 109 CONECT 214 110 CONECT 215 111 CONECT 216 112 CONECT 217 114 CONECT 218 117 CONECT 219 117 CONECT 220 118 MASTER 0 0 0 0 0 0 0 0 220 0 452 0 END SMILES for NP0016265 (Anantin B2)[H]OC(=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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([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])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H] INCHI for NP0016265 (Anantin B2)InChI=1S/C79H100N20O21/c1-5-42(3)68-78(119)88-38-66(108)91-55(28-47-32-82-51-20-14-13-19-50(47)51)71(112)87-37-65(107)93-57(30-60(80)102)75(116)95-58(31-61(103)83-35-63(105)90-53(76(117)98-68)26-45-17-11-8-12-18-45)77(118)99-69(43(4)6-2)79(120)96-52(25-44-15-9-7-10-16-44)70(111)86-36-64(106)92-56(29-48-33-81-41-89-48)74(115)94-54(27-46-21-23-49(101)24-22-46)73(114)97-59(40-100)72(113)85-34-62(104)84-39-67(109)110/h7-24,32-33,41-43,52-59,68-69,82,100-101H,5-6,25-31,34-40H2,1-4H3,(H2,80,102)(H,81,89)(H,83,103)(H,84,104)(H,85,113)(H,86,111)(H,87,112)(H,88,119)(H,90,105)(H,91,108)(H,92,106)(H,93,107)(H,94,115)(H,95,116)(H,96,120)(H,97,114)(H,98,117)(H,99,118)(H,109,110)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,68-,69-/m0/s1 3D Structure for NP0016265 (Anantin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H100N20O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1665.7880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1664.73719 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-[(1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H100N20O21/c1-5-42(3)68-78(119)88-38-66(108)91-55(28-47-32-82-51-20-14-13-19-50(47)51)71(112)87-37-65(107)93-57(30-60(80)102)75(116)95-58(31-61(103)83-35-63(105)90-53(76(117)98-68)26-45-17-11-8-12-18-45)77(118)99-69(43(4)6-2)79(120)96-52(25-44-15-9-7-10-16-44)70(111)86-36-64(106)92-56(29-48-33-81-41-89-48)74(115)94-54(27-46-21-23-49(101)24-22-46)73(114)97-59(40-100)72(113)85-34-62(104)84-39-67(109)110/h7-24,32-33,41-43,52-59,68-69,82,100-101H,5-6,25-31,34-40H2,1-4H3,(H2,80,102)(H,81,89)(H,83,103)(H,84,104)(H,85,113)(H,86,111)(H,87,112)(H,88,119)(H,90,105)(H,91,108)(H,92,106)(H,93,107)(H,94,115)(H,95,116)(H,96,120)(H,97,114)(H,98,117)(H,99,118)(H,109,110)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KAPDWNVKXTVBBX-BPQGHQGNSA-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 | NPA028408 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 124080861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
