Showing NP-Card for Aibellin (NP0022590)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:46:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022590 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aibellin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aibellin is found in Verticimonosporium, Verticimonosporium ellipticum and Verticimonosporium ellipticum D1528. It was first documented in 1994 (PMID: 7961164). Based on a literature review very few articles have been published on 4-{[3-carboxy-1-({1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}propylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-phenylpropylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-2-methylpropylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022590 (Aibellin)
Mrv1652307042108093D
290292 0 0 0 0 999 V2000
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M END
3D MOL for NP0022590 (Aibellin)
RDKit 3D
290292 0 0 0 0 0 0 0 0999 V2000
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142290 1 0
M END
3D SDF for NP0022590 (Aibellin)
Mrv1652307042108093D
290292 0 0 0 0 999 V2000
-0.8200 -7.2130 -12.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -6.9055 -11.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2668 -4.5265 -8.4404 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2313 -4.5609 -6.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
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109254 1 1 0 0 0
110255 1 0 0 0 0
110256 1 0 0 0 0
111257 1 0 0 0 0
111258 1 0 0 0 0
114259 1 0 0 0 0
117260 1 0 0 0 0
118261 1 1 0 0 0
119262 1 0 0 0 0
119263 1 0 0 0 0
120264 1 0 0 0 0
120265 1 0 0 0 0
123266 1 0 0 0 0
126267 1 0 0 0 0
127268 1 6 0 0 0
128269 1 0 0 0 0
128270 1 0 0 0 0
129271 1 0 0 0 0
130272 1 0 0 0 0
130273 1 0 0 0 0
131274 1 0 0 0 0
131275 1 0 0 0 0
132276 1 0 0 0 0
133277 1 0 0 0 0
133278 1 0 0 0 0
135279 1 0 0 0 0
136280 1 0 0 0 0
137281 1 0 0 0 0
138282 1 0 0 0 0
139283 1 0 0 0 0
140284 1 6 0 0 0
141285 1 0 0 0 0
141286 1 0 0 0 0
141287 1 0 0 0 0
142288 1 0 0 0 0
142289 1 0 0 0 0
142290 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022590
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C(=O)N([H])[C@]([H])(C([H])([H])N([H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C94H148N22O26/c1-50(2)67(76(133)113-93(21,22)84(141)114-91(17,18)82(139)104-59(39-42-66(123)124)72(129)103-58(38-41-65(121)122)71(128)101-57(48-96-43-45-117)46-55-32-27-25-28-33-55)106-75(132)62-36-31-44-116(62)85(142)94(23,24)115-83(140)92(19,20)108-64(120)49-97-77(134)86(7,8)112-74(131)61(47-56-34-29-26-30-35-56)105-81(138)90(15,16)111-73(130)60(37-40-63(95)119)102-68(125)51(3)98-79(136)88(11,12)109-70(127)53(5)100-80(137)89(13,14)110-69(126)52(4)99-78(135)87(9,10)107-54(6)118/h25-30,32-35,50-53,57-62,67,96,117H,31,36-49H2,1-24H3,(H2,95,119)(H,97,134)(H,98,136)(H,99,135)(H,100,137)(H,101,128)(H,102,125)(H,103,129)(H,104,139)(H,105,138)(H,106,132)(H,107,118)(H,108,120)(H,109,127)(H,110,126)(H,111,130)(H,112,131)(H,113,133)(H,114,141)(H,115,140)(H,121,122)(H,123,124)/t51-,52+,53+,57-,58-,59-,60+,61+,62-,67-/m0/s1
> <INCHI_KEY>
WJBOKVHMXGSUBB-UHFFFAOYSA-N
> <FORMULA>
C94H148N22O26
> <MOLECULAR_WEIGHT>
2002.346
> <EXACT_MASS>
2001.093512974
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
290
> <JCHEM_AVERAGE_POLARIZABILITY>
209.41026213007927
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-phenylpropanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(1S)-3-carboxy-1-{[(2S)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-8.475788651062057
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.108972375946918
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5065232425098003
> <JCHEM_PKA_STRONGEST_BASIC>
8.917191195785076
> <JCHEM_POLAR_SURFACE_AREA>
723.16
> <JCHEM_REFRACTIVITY>
509.49060000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-phenylpropanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(1S)-3-carboxy-1-{[(2S)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022590 (Aibellin)
RDKit 3D
290292 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0022590 (Aibellin)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 -0.820 -7.213 -12.992 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.565 -6.906 -11.723 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.787 -7.092 -11.689 0.00 0.00 O+0 HETATM 4 N UNK 0 -0.859 -6.414 -10.601 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.514 -6.113 -9.374 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.184 -7.354 -8.802 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.527 -5.607 -8.356 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.566 -5.060 -9.559 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.822 -4.651 -10.724 0.00 0.00 O+0 HETATM 10 N UNK 0 -3.267 -4.527 -8.440 0.00 0.00 N+0 HETATM 11 C UNK 0 -4.287 -3.513 -8.623 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.635 -2.131 -8.317 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.367 -3.644 -7.628 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.231 -4.561 -6.755 0.00 0.00 O+0 HETATM 15 N UNK 0 -6.510 -2.827 -7.593 0.00 0.00 N+0 HETATM 16 C UNK 0 -7.528 -3.012 -6.546 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.090 -4.412 -6.580 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.685 -2.069 -6.842 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.955 -2.701 -5.225 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.769 -2.297 -5.180 0.00 0.00 O+0 HETATM 21 N UNK 0 -7.667 -2.836 -4.002 0.00 0.00 N+0 HETATM 22 C UNK 0 -7.014 -2.512 -2.767 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.647 -3.858 -2.089 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.902 -1.774 -1.843 0.00 0.00 C+0 HETATM 25 O UNK 0 -9.123 -2.080 -1.846 0.00 0.00 O+0 HETATM 26 N UNK 0 -7.393 -0.772 -0.996 0.00 0.00 N+0 HETATM 27 C UNK 0 -8.205 -0.038 -0.058 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.329 0.602 -0.873 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.734 -0.944 0.989 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.410 1.079 0.524 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.276 1.336 -0.029 0.00 0.00 O+0 HETATM 32 N UNK 0 -7.829 1.846 1.624 0.00 0.00 N+0 HETATM 33 C UNK 0 -7.025 2.945 2.141 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.785 3.878 3.014 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.883 2.374 2.993 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.899 1.158 3.190 0.00 0.00 O+0 HETATM 37 N UNK 0 -4.901 3.222 3.493 0.00 0.00 N+0 HETATM 38 C UNK 0 -3.761 2.978 4.292 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.467 3.243 3.608 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.282 4.654 3.139 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.268 5.679 4.187 0.00 0.00 C+0 HETATM 42 N UNK 0 -2.065 7.057 3.854 0.00 0.00 N+0 HETATM 43 O UNK 0 -2.419 5.443 5.418 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.779 1.627 4.925 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.927 1.274 5.372 0.00 0.00 O+0 HETATM 46 N UNK 0 -2.659 0.775 5.045 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.808 -0.495 5.684 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.819 -1.372 4.973 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.314 -0.276 7.087 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.499 -1.256 5.807 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.526 -0.702 5.324 0.00 0.00 O+0 HETATM 52 N UNK 0 -1.482 -2.496 6.441 0.00 0.00 N+0 HETATM 53 C UNK 0 -0.476 -3.438 6.705 0.00 0.00 C+0 HETATM 54 C UNK 0 0.214 -3.138 8.046 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.659 -3.098 9.213 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.948 -4.188 10.007 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.750 -4.103 11.127 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.320 -2.896 11.521 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.040 -1.807 10.740 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.248 -1.889 9.635 0.00 0.00 C+0 HETATM 61 C UNK 0 0.668 -3.475 5.695 0.00 0.00 C+0 HETATM 62 O UNK 0 1.166 -2.377 5.439 0.00 0.00 O+0 HETATM 63 N UNK 0 1.110 -4.664 5.117 0.00 0.00 N+0 HETATM 64 C UNK 0 2.176 -4.964 4.217 0.00 0.00 C+0 HETATM 65 C UNK 0 2.072 -6.353 3.596 0.00 0.00 C+0 HETATM 66 C UNK 0 3.376 -5.271 5.274 0.00 0.00 C+0 HETATM 67 C UNK 0 2.690 -3.991 3.320 0.00 0.00 C+0 HETATM 68 O UNK 0 2.801 -2.776 3.790 0.00 0.00 O+0 HETATM 69 N UNK 0 3.118 -4.119 1.941 0.00 0.00 N+0 HETATM 70 C UNK 0 3.581 -2.931 1.333 0.00 0.00 C+0 HETATM 71 C UNK 0 4.049 -2.918 -0.058 0.00 0.00 C+0 HETATM 72 O UNK 0 4.067 -3.964 -0.722 0.00 0.00 O+0 HETATM 73 N UNK 0 4.468 -1.668 -0.598 0.00 0.00 N+0 HETATM 74 C UNK 0 4.953 -1.341 -1.880 0.00 0.00 C+0 HETATM 75 C UNK 0 6.219 -2.111 -2.147 0.00 0.00 C+0 HETATM 76 C UNK 0 3.991 -1.742 -2.997 0.00 0.00 C+0 HETATM 77 C UNK 0 5.146 0.133 -2.016 0.00 0.00 C+0 HETATM 78 O UNK 0 4.842 0.836 -0.985 0.00 0.00 O+0 HETATM 79 N UNK 0 5.615 0.805 -3.135 0.00 0.00 N+0 HETATM 80 C UNK 0 5.775 2.250 -3.200 0.00 0.00 C+0 HETATM 81 C UNK 0 4.478 2.970 -2.959 0.00 0.00 C+0 HETATM 82 C UNK 0 6.219 2.578 -4.635 0.00 0.00 C+0 HETATM 83 C UNK 0 6.777 2.767 -2.254 0.00 0.00 C+0 HETATM 84 O UNK 0 7.374 1.898 -1.537 0.00 0.00 O+0 HETATM 85 N UNK 0 7.154 4.116 -2.048 0.00 0.00 N+0 HETATM 86 C UNK 0 6.521 5.243 -2.743 0.00 0.00 C+0 HETATM 87 C UNK 0 7.607 6.297 -2.849 0.00 0.00 C+0 HETATM 88 C UNK 0 8.802 5.711 -2.170 0.00 0.00 C+0 HETATM 89 C UNK 0 8.220 4.630 -1.223 0.00 0.00 C+0 HETATM 90 C UNK 0 7.900 5.233 0.043 0.00 0.00 C+0 HETATM 91 O UNK 0 8.944 5.651 0.723 0.00 0.00 O+0 HETATM 92 N UNK 0 6.691 5.472 0.709 0.00 0.00 N+0 HETATM 93 C UNK 0 6.649 6.115 2.015 0.00 0.00 C+0 HETATM 94 C UNK 0 5.845 5.403 3.026 0.00 0.00 C+0 HETATM 95 O UNK 0 4.741 4.934 2.676 0.00 0.00 O+0 HETATM 96 N UNK 0 6.326 5.258 4.346 0.00 0.00 N+0 HETATM 97 C UNK 0 5.652 4.588 5.415 0.00 0.00 C+0 HETATM 98 C UNK 0 4.333 5.291 5.759 0.00 0.00 C+0 HETATM 99 C UNK 0 6.476 4.550 6.664 0.00 0.00 C+0 HETATM 100 C UNK 0 5.253 3.203 5.029 0.00 0.00 C+0 HETATM 101 O UNK 0 5.443 2.828 3.809 0.00 0.00 O+0 HETATM 102 N UNK 0 4.678 2.262 5.894 0.00 0.00 N+0 HETATM 103 C UNK 0 4.318 0.973 5.261 0.00 0.00 C+0 HETATM 104 C UNK 0 5.516 0.360 4.578 0.00 0.00 C+0 HETATM 105 C UNK 0 3.942 0.025 6.378 0.00 0.00 C+0 HETATM 106 C UNK 0 3.252 1.259 4.306 0.00 0.00 C+0 HETATM 107 O UNK 0 2.515 2.284 4.658 0.00 0.00 O+0 HETATM 108 N UNK 0 2.880 0.658 3.105 0.00 0.00 N+0 HETATM 109 C UNK 0 1.738 1.205 2.360 0.00 0.00 C+0 HETATM 110 C UNK 0 2.097 2.179 1.298 0.00 0.00 C+0 HETATM 111 C UNK 0 0.832 2.793 0.755 0.00 0.00 C+0 HETATM 112 C UNK 0 1.064 3.748 -0.356 0.00 0.00 C+0 HETATM 113 O UNK 0 2.186 4.041 -0.827 0.00 0.00 O+0 HETATM 114 O UNK 0 -0.048 4.381 -0.932 0.00 0.00 O+0 HETATM 115 C UNK 0 1.016 0.058 1.782 0.00 0.00 C+0 HETATM 116 O UNK 0 0.740 -0.901 2.584 0.00 0.00 O+0 HETATM 117 N UNK 0 0.603 -0.120 0.466 0.00 0.00 N+0 HETATM 118 C UNK 0 -0.135 -1.321 -0.015 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.543 -1.077 0.593 0.00 0.00 C+0 HETATM 120 C UNK 0 -2.491 -2.175 0.246 0.00 0.00 C+0 HETATM 121 C UNK 0 -3.791 -1.928 0.948 0.00 0.00 C+0 HETATM 122 O UNK 0 -3.916 -0.861 1.597 0.00 0.00 O+0 HETATM 123 O UNK 0 -4.847 -2.813 0.921 0.00 0.00 O+0 HETATM 124 C UNK 0 -0.230 -1.310 -1.459 0.00 0.00 C+0 HETATM 125 O UNK 0 0.240 -0.255 -2.041 0.00 0.00 O+0 HETATM 126 N UNK 0 -0.758 -2.272 -2.322 0.00 0.00 N+0 HETATM 127 C UNK 0 -0.788 -2.076 -3.763 0.00 0.00 C+0 HETATM 128 C UNK 0 -2.187 -1.508 -4.134 0.00 0.00 C+0 HETATM 129 N UNK 0 -2.279 -0.242 -3.390 0.00 0.00 N+0 HETATM 130 C UNK 0 -3.586 0.354 -3.613 0.00 0.00 C+0 HETATM 131 C UNK 0 -3.603 1.648 -2.789 0.00 0.00 C+0 HETATM 132 O UNK 0 -2.587 2.458 -3.243 0.00 0.00 O+0 HETATM 133 C UNK 0 -0.655 -3.351 -4.511 0.00 0.00 C+0 HETATM 134 C UNK 0 0.552 -4.136 -4.316 0.00 0.00 C+0 HETATM 135 C UNK 0 0.656 -5.069 -3.314 0.00 0.00 C+0 HETATM 136 C UNK 0 1.800 -5.841 -3.128 0.00 0.00 C+0 HETATM 137 C UNK 0 2.861 -5.657 -3.978 0.00 0.00 C+0 HETATM 138 C UNK 0 2.792 -4.713 -5.009 0.00 0.00 C+0 HETATM 139 C UNK 0 1.648 -3.969 -5.165 0.00 0.00 C+0 HETATM 140 C UNK 0 6.052 7.512 1.835 0.00 0.00 C+0 HETATM 141 C UNK 0 4.654 7.470 1.265 0.00 0.00 C+0 HETATM 142 C UNK 0 5.967 8.241 3.156 0.00 0.00 C+0 HETATM 143 H UNK 0 0.123 -7.737 -12.662 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.416 -7.845 -13.658 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.524 -6.242 -13.448 0.00 0.00 H+0 HETATM 146 H UNK 0 0.172 -6.264 -10.674 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.242 -7.419 -9.163 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.110 -7.324 -7.712 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.665 -8.239 -9.206 0.00 0.00 H+0 HETATM 150 H UNK 0 0.340 -5.130 -8.820 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.058 -4.912 -7.663 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.176 -6.458 -7.706 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.071 -4.848 -7.483 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.639 -3.404 -9.652 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.294 -1.313 -8.639 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.642 -2.109 -8.786 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.527 -2.072 -7.214 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.618 -2.093 -8.324 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.205 -4.426 -6.618 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.815 -4.909 -5.625 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.631 -5.020 -7.391 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.887 -1.445 -5.943 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.421 -1.401 -7.660 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.600 -2.626 -7.076 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.656 -3.166 -3.986 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.036 -2.021 -2.913 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.469 -4.542 -2.362 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.694 -4.183 -2.541 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.579 -3.647 -1.019 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.360 -0.534 -1.052 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.652 1.542 -0.412 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.123 -0.141 -0.992 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.964 0.849 -1.908 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.833 -0.740 1.106 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.562 -2.029 0.802 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.206 -0.701 1.956 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.741 1.623 2.078 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.528 3.425 1.267 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.770 4.889 2.576 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.854 3.561 3.136 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.334 3.945 4.025 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.027 4.264 3.221 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.858 3.713 5.166 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.262 2.521 2.777 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.651 3.055 4.358 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.376 4.705 2.492 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.123 4.946 2.438 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.818 7.650 3.489 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.071 7.389 4.024 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.735 1.071 4.680 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.410 -0.749 4.311 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.475 -1.861 5.729 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.263 -2.135 4.360 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.204 -1.179 7.713 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.799 0.537 7.632 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.427 -0.072 7.111 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.491 -2.799 6.788 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.885 -4.468 6.768 0.00 0.00 H+0 HETATM 199 H UNK 0 0.714 -2.134 7.941 0.00 0.00 H+0 HETATM 200 H UNK 0 1.038 -3.862 8.228 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.527 -5.172 9.762 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.979 -4.978 11.747 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.930 -2.877 12.400 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.483 -0.853 11.047 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.043 -0.996 9.033 0.00 0.00 H+0 HETATM 206 H UNK 0 0.537 -5.545 5.399 0.00 0.00 H+0 HETATM 207 H UNK 0 1.389 -6.267 2.739 0.00 0.00 H+0 HETATM 208 H UNK 0 1.586 -7.014 4.349 0.00 0.00 H+0 HETATM 209 H UNK 0 3.083 -6.665 3.332 0.00 0.00 H+0 HETATM 210 H UNK 0 2.962 -6.002 5.950 0.00 0.00 H+0 HETATM 211 H UNK 0 4.239 -5.534 4.676 0.00 0.00 H+0 HETATM 212 H UNK 0 3.506 -4.291 5.736 0.00 0.00 H+0 HETATM 213 H UNK 0 3.071 -5.017 1.488 0.00 0.00 H+0 HETATM 214 H UNK 0 2.845 -2.102 1.512 0.00 0.00 H+0 HETATM 215 H UNK 0 4.463 -2.581 1.988 0.00 0.00 H+0 HETATM 216 H UNK 0 4.404 -0.847 0.096 0.00 0.00 H+0 HETATM 217 H UNK 0 6.709 -1.656 -3.054 0.00 0.00 H+0 HETATM 218 H UNK 0 6.896 -2.072 -1.271 0.00 0.00 H+0 HETATM 219 H UNK 0 5.948 -3.152 -2.391 0.00 0.00 H+0 HETATM 220 H UNK 0 4.315 -1.187 -3.906 0.00 0.00 H+0 HETATM 221 H UNK 0 4.117 -2.830 -3.252 0.00 0.00 H+0 HETATM 222 H UNK 0 2.957 -1.463 -2.793 0.00 0.00 H+0 HETATM 223 H UNK 0 5.862 0.252 -3.978 0.00 0.00 H+0 HETATM 224 H UNK 0 4.539 3.655 -2.071 0.00 0.00 H+0 HETATM 225 H UNK 0 3.615 2.270 -2.853 0.00 0.00 H+0 HETATM 226 H UNK 0 4.261 3.602 -3.834 0.00 0.00 H+0 HETATM 227 H UNK 0 6.219 1.652 -5.260 0.00 0.00 H+0 HETATM 228 H UNK 0 7.192 3.083 -4.629 0.00 0.00 H+0 HETATM 229 H UNK 0 5.489 3.246 -5.140 0.00 0.00 H+0 HETATM 230 H UNK 0 5.738 5.674 -2.071 0.00 0.00 H+0 HETATM 231 H UNK 0 6.172 4.998 -3.739 0.00 0.00 H+0 HETATM 232 H UNK 0 7.293 7.263 -2.401 0.00 0.00 H+0 HETATM 233 H UNK 0 7.856 6.472 -3.924 0.00 0.00 H+0 HETATM 234 H UNK 0 9.388 6.439 -1.578 0.00 0.00 H+0 HETATM 235 H UNK 0 9.407 5.172 -2.928 0.00 0.00 H+0 HETATM 236 H UNK 0 9.052 3.894 -1.129 0.00 0.00 H+0 HETATM 237 H UNK 0 5.793 5.180 0.282 0.00 0.00 H+0 HETATM 238 H UNK 0 7.691 6.271 2.341 0.00 0.00 H+0 HETATM 239 H UNK 0 7.275 5.682 4.585 0.00 0.00 H+0 HETATM 240 H UNK 0 3.970 4.805 6.686 0.00 0.00 H+0 HETATM 241 H UNK 0 4.523 6.358 6.035 0.00 0.00 H+0 HETATM 242 H UNK 0 3.575 5.163 4.977 0.00 0.00 H+0 HETATM 243 H UNK 0 5.861 4.369 7.577 0.00 0.00 H+0 HETATM 244 H UNK 0 7.301 3.818 6.606 0.00 0.00 H+0 HETATM 245 H UNK 0 7.005 5.540 6.850 0.00 0.00 H+0 HETATM 246 H UNK 0 4.504 2.407 6.868 0.00 0.00 H+0 HETATM 247 H UNK 0 5.684 -0.694 4.868 0.00 0.00 H+0 HETATM 248 H UNK 0 6.447 0.901 4.925 0.00 0.00 H+0 HETATM 249 H UNK 0 5.456 0.523 3.487 0.00 0.00 H+0 HETATM 250 H UNK 0 4.845 -0.546 6.697 0.00 0.00 H+0 HETATM 251 H UNK 0 3.116 -0.619 6.085 0.00 0.00 H+0 HETATM 252 H UNK 0 3.642 0.633 7.250 0.00 0.00 H+0 HETATM 253 H UNK 0 3.379 -0.154 2.733 0.00 0.00 H+0 HETATM 254 H UNK 0 1.124 1.790 3.108 0.00 0.00 H+0 HETATM 255 H UNK 0 2.750 3.006 1.614 0.00 0.00 H+0 HETATM 256 H UNK 0 2.617 1.675 0.454 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.011 2.159 0.536 0.00 0.00 H+0 HETATM 258 H UNK 0 0.459 3.526 1.616 0.00 0.00 H+0 HETATM 259 H UNK 0 -0.418 4.038 -1.807 0.00 0.00 H+0 HETATM 260 H UNK 0 0.824 0.543 -0.283 0.00 0.00 H+0 HETATM 261 H UNK 0 0.235 -2.202 0.497 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.400 -1.085 1.700 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.946 -0.113 0.272 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.721 -2.117 -0.879 0.00 0.00 H+0 HETATM 265 H UNK 0 -2.086 -3.174 0.419 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.813 -3.589 1.590 0.00 0.00 H+0 HETATM 267 H UNK 0 -1.124 -3.185 -1.985 0.00 0.00 H+0 HETATM 268 H UNK 0 -0.026 -1.330 -4.019 0.00 0.00 H+0 HETATM 269 H UNK 0 -2.991 -2.203 -3.916 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.228 -1.240 -5.205 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.616 0.395 -3.942 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.370 -0.334 -3.242 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.765 0.638 -4.665 0.00 0.00 H+0 HETATM 274 H UNK 0 -4.590 2.119 -2.987 0.00 0.00 H+0 HETATM 275 H UNK 0 -3.416 1.397 -1.729 0.00 0.00 H+0 HETATM 276 H UNK 0 -2.774 2.785 -4.160 0.00 0.00 H+0 HETATM 277 H UNK 0 -1.569 -3.987 -4.364 0.00 0.00 H+0 HETATM 278 H UNK 0 -0.698 -3.123 -5.624 0.00 0.00 H+0 HETATM 279 H UNK 0 -0.165 -5.259 -2.611 0.00 0.00 H+0 HETATM 280 H UNK 0 1.831 -6.572 -2.320 0.00 0.00 H+0 HETATM 281 H UNK 0 3.757 -6.229 -3.857 0.00 0.00 H+0 HETATM 282 H UNK 0 3.634 -4.561 -5.677 0.00 0.00 H+0 HETATM 283 H UNK 0 1.632 -3.261 -5.967 0.00 0.00 H+0 HETATM 284 H UNK 0 6.700 8.114 1.180 0.00 0.00 H+0 HETATM 285 H UNK 0 3.922 7.629 2.101 0.00 0.00 H+0 HETATM 286 H UNK 0 4.434 6.579 0.686 0.00 0.00 H+0 HETATM 287 H UNK 0 4.532 8.395 0.634 0.00 0.00 H+0 HETATM 288 H UNK 0 5.352 9.150 3.034 0.00 0.00 H+0 HETATM 289 H UNK 0 5.419 7.613 3.913 0.00 0.00 H+0 HETATM 290 H UNK 0 6.923 8.534 3.581 0.00 0.00 H+0 CONECT 1 2 143 144 145 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 146 CONECT 5 4 6 7 8 CONECT 6 5 147 148 149 CONECT 7 5 150 151 152 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 153 CONECT 11 10 12 13 154 CONECT 12 11 155 156 157 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 158 CONECT 16 15 17 18 19 CONECT 17 16 159 160 161 CONECT 18 16 162 163 164 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 165 CONECT 22 21 23 24 166 CONECT 23 22 167 168 169 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 170 CONECT 27 26 28 29 30 CONECT 28 27 171 172 173 CONECT 29 27 174 175 176 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 177 CONECT 33 32 34 35 178 CONECT 34 33 179 180 181 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 182 CONECT 38 37 39 44 183 CONECT 39 38 40 184 185 CONECT 40 39 41 186 187 CONECT 41 40 42 43 CONECT 42 41 188 189 CONECT 43 41 CONECT 44 38 45 46 CONECT 45 44 CONECT 46 44 47 190 CONECT 47 46 48 49 50 CONECT 48 47 191 192 193 CONECT 49 47 194 195 196 CONECT 50 47 51 52 CONECT 51 50 CONECT 52 50 53 197 CONECT 53 52 54 61 198 CONECT 54 53 55 199 200 CONECT 55 54 56 60 CONECT 56 55 57 201 CONECT 57 56 58 202 CONECT 58 57 59 203 CONECT 59 58 60 204 CONECT 60 59 55 205 CONECT 61 53 62 63 CONECT 62 61 CONECT 63 61 64 206 CONECT 64 63 65 66 67 CONECT 65 64 207 208 209 CONECT 66 64 210 211 212 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 213 CONECT 70 69 71 214 215 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 216 CONECT 74 73 75 76 77 CONECT 75 74 217 218 219 CONECT 76 74 220 221 222 CONECT 77 74 78 79 CONECT 78 77 CONECT 79 77 80 223 CONECT 80 79 81 82 83 CONECT 81 80 224 225 226 CONECT 82 80 227 228 229 CONECT 83 80 84 85 CONECT 84 83 CONECT 85 83 86 89 CONECT 86 85 87 230 231 CONECT 87 86 88 232 233 CONECT 88 87 89 234 235 CONECT 89 88 90 85 236 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 237 CONECT 93 92 94 140 238 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 239 CONECT 97 96 98 99 100 CONECT 98 97 240 241 242 CONECT 99 97 243 244 245 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 246 CONECT 103 102 104 105 106 CONECT 104 103 247 248 249 CONECT 105 103 250 251 252 CONECT 106 103 107 108 CONECT 107 106 CONECT 108 106 109 253 CONECT 109 108 110 115 254 CONECT 110 109 111 255 256 CONECT 111 110 112 257 258 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 259 CONECT 115 109 116 117 CONECT 116 115 CONECT 117 115 118 260 CONECT 118 117 119 124 261 CONECT 119 118 120 262 263 CONECT 120 119 121 264 265 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 266 CONECT 124 118 125 126 CONECT 125 124 CONECT 126 124 127 267 CONECT 127 126 128 133 268 CONECT 128 127 129 269 270 CONECT 129 128 130 271 CONECT 130 129 131 272 273 CONECT 131 130 132 274 275 CONECT 132 131 276 CONECT 133 127 134 277 278 CONECT 134 133 135 139 CONECT 135 134 136 279 CONECT 136 135 137 280 CONECT 137 136 138 281 CONECT 138 137 139 282 CONECT 139 138 134 283 CONECT 140 93 141 142 284 CONECT 141 140 285 286 287 CONECT 142 140 288 289 290 CONECT 143 1 CONECT 144 1 CONECT 145 1 CONECT 146 4 CONECT 147 6 CONECT 148 6 CONECT 149 6 CONECT 150 7 CONECT 151 7 CONECT 152 7 CONECT 153 10 CONECT 154 11 CONECT 155 12 CONECT 156 12 CONECT 157 12 CONECT 158 15 CONECT 159 17 CONECT 160 17 CONECT 161 17 CONECT 162 18 CONECT 163 18 CONECT 164 18 CONECT 165 21 CONECT 166 22 CONECT 167 23 CONECT 168 23 CONECT 169 23 CONECT 170 26 CONECT 171 28 CONECT 172 28 CONECT 173 28 CONECT 174 29 CONECT 175 29 CONECT 176 29 CONECT 177 32 CONECT 178 33 CONECT 179 34 CONECT 180 34 CONECT 181 34 CONECT 182 37 CONECT 183 38 CONECT 184 39 CONECT 185 39 CONECT 186 40 CONECT 187 40 CONECT 188 42 CONECT 189 42 CONECT 190 46 CONECT 191 48 CONECT 192 48 CONECT 193 48 CONECT 194 49 CONECT 195 49 CONECT 196 49 CONECT 197 52 CONECT 198 53 CONECT 199 54 CONECT 200 54 CONECT 201 56 CONECT 202 57 CONECT 203 58 CONECT 204 59 CONECT 205 60 CONECT 206 63 CONECT 207 65 CONECT 208 65 CONECT 209 65 CONECT 210 66 CONECT 211 66 CONECT 212 66 CONECT 213 69 CONECT 214 70 CONECT 215 70 CONECT 216 73 CONECT 217 75 CONECT 218 75 CONECT 219 75 CONECT 220 76 CONECT 221 76 CONECT 222 76 CONECT 223 79 CONECT 224 81 CONECT 225 81 CONECT 226 81 CONECT 227 82 CONECT 228 82 CONECT 229 82 CONECT 230 86 CONECT 231 86 CONECT 232 87 CONECT 233 87 CONECT 234 88 CONECT 235 88 CONECT 236 89 CONECT 237 92 CONECT 238 93 CONECT 239 96 CONECT 240 98 CONECT 241 98 CONECT 242 98 CONECT 243 99 CONECT 244 99 CONECT 245 99 CONECT 246 102 CONECT 247 104 CONECT 248 104 CONECT 249 104 CONECT 250 105 CONECT 251 105 CONECT 252 105 CONECT 253 108 CONECT 254 109 CONECT 255 110 CONECT 256 110 CONECT 257 111 CONECT 258 111 CONECT 259 114 CONECT 260 117 CONECT 261 118 CONECT 262 119 CONECT 263 119 CONECT 264 120 CONECT 265 120 CONECT 266 123 CONECT 267 126 CONECT 268 127 CONECT 269 128 CONECT 270 128 CONECT 271 129 CONECT 272 130 CONECT 273 130 CONECT 274 131 CONECT 275 131 CONECT 276 132 CONECT 277 133 CONECT 278 133 CONECT 279 135 CONECT 280 136 CONECT 281 137 CONECT 282 138 CONECT 283 139 CONECT 284 140 CONECT 285 141 CONECT 286 141 CONECT 287 141 CONECT 288 142 CONECT 289 142 CONECT 290 142 MASTER 0 0 0 0 0 0 0 0 290 0 584 0 END SMILES for NP0022590 (Aibellin)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C(=O)N([H])[C@]([H])(C([H])([H])N([H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0022590 (Aibellin)InChI=1S/C94H148N22O26/c1-50(2)67(76(133)113-93(21,22)84(141)114-91(17,18)82(139)104-59(39-42-66(123)124)72(129)103-58(38-41-65(121)122)71(128)101-57(48-96-43-45-117)46-55-32-27-25-28-33-55)106-75(132)62-36-31-44-116(62)85(142)94(23,24)115-83(140)92(19,20)108-64(120)49-97-77(134)86(7,8)112-74(131)61(47-56-34-29-26-30-35-56)105-81(138)90(15,16)111-73(130)60(37-40-63(95)119)102-68(125)51(3)98-79(136)88(11,12)109-70(127)53(5)100-80(137)89(13,14)110-69(126)52(4)99-78(135)87(9,10)107-54(6)118/h25-30,32-35,50-53,57-62,67,96,117H,31,36-49H2,1-24H3,(H2,95,119)(H,97,134)(H,98,136)(H,99,135)(H,100,137)(H,101,128)(H,102,125)(H,103,129)(H,104,139)(H,105,138)(H,106,132)(H,107,118)(H,108,120)(H,109,127)(H,110,126)(H,111,130)(H,112,131)(H,113,133)(H,114,141)(H,115,140)(H,121,122)(H,123,124)/t51-,52+,53+,57-,58-,59-,60+,61+,62-,67-/m0/s1 3D Structure for NP0022590 (Aibellin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C94H148N22O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2002.3460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2001.09351 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-phenylpropanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(1S)-3-carboxy-1-{[(2S)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]butanamido]-2-methylpropanamido}-3-phenylpropanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-4-{[(1S)-3-carboxy-1-{[(2S)-1-[(2-hydroxyethyl)amino]-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CNCCO)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H148N22O26/c1-50(2)67(76(133)113-93(21,22)84(141)114-91(17,18)82(139)104-59(39-42-66(123)124)72(129)103-58(38-41-65(121)122)71(128)101-57(48-96-43-45-117)46-55-32-27-25-28-33-55)106-75(132)62-36-31-44-116(62)85(142)94(23,24)115-83(140)92(19,20)108-64(120)49-97-77(134)86(7,8)112-74(131)61(47-56-34-29-26-30-35-56)105-81(138)90(15,16)111-73(130)60(37-40-63(95)119)102-68(125)51(3)98-79(136)88(11,12)109-70(127)53(5)100-80(137)89(13,14)110-69(126)52(4)99-78(135)87(9,10)107-54(6)118/h25-30,32-35,50-53,57-62,67,96,117H,31,36-49H2,1-24H3,(H2,95,119)(H,97,134)(H,98,136)(H,99,135)(H,100,137)(H,101,128)(H,102,125)(H,103,129)(H,104,139)(H,105,138)(H,106,132)(H,107,118)(H,108,120)(H,109,127)(H,110,126)(H,111,130)(H,112,131)(H,113,133)(H,114,141)(H,115,140)(H,121,122)(H,123,124) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WJBOKVHMXGSUBB-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001652 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17326484 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16198074 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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