Showing NP-Card for Actinokineosin (NP0015872)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:01:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015872 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinokineosin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinokineosin is found in Actinokineospora spheciospongiae. It was first documented in 2017 (PMID: 27813109). Based on a literature review very few articles have been published on Actinokineosin. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015872 (Actinokineosin)
Mrv1652307042107123D
283291 0 0 0 0 999 V2000
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M END
3D MOL for NP0015872 (Actinokineosin)
RDKit 3D
283291 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0015872 (Actinokineosin)
Mrv1652307042107123D
283291 0 0 0 0 999 V2000
7.9100 -9.2718 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9145 -9.1048 -4.1559 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5339 -9.0908 -3.6892 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1718 -10.4734 -3.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 -8.1466 -2.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9722 -8.4419 -2.1001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 -8.6474 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -8.4425 0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 -9.1793 -1.3743 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8158 -8.6194 -2.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1532 -8.5318 -3.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 -9.7007 -4.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 -9.6330 -5.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 -8.4919 -6.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -7.3515 -5.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 -7.3494 -4.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 -9.3953 -0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.7146 -10.3013 1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -9.6965 2.4122 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9401 -8.9162 3.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0375 8.1104 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3431 8.5727 0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0863 9.1024 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 10.5291 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 10.6651 2.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 9.5361 3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 9.2729 4.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 7.9803 4.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 6.9992 3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 7.2348 2.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0015872
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=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([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@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(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(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([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])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C103H131N23O26/c1-6-55(3)86(99(149)112-54-85(137)138)123-96(146)72(43-60-25-15-10-16-26-60)122-101(151)88(57(5)127)125-95(145)70(44-61-31-35-64(128)36-32-61)113-82(133)53-110-81(132)51-111-89(139)69(41-58-21-11-8-12-22-58)121-100(150)87(56(4)7-2)124-97(147)75-48-80(131)109-52-83(134)114-77(45-62-33-37-65(129)38-34-62)102(152)126-40-20-30-78(126)98(148)120-71(42-59-23-13-9-14-24-59)91(141)116-73(46-63-50-108-67-28-18-17-27-66(63)67)92(142)119-76(49-84(135)136)94(144)117-74(47-79(104)130)93(143)115-68(90(140)118-75)29-19-39-107-103(105)106/h8-18,21-28,31-38,50,55-57,68-78,86-88,108,127-129H,6-7,19-20,29-30,39-49,51-54H2,1-5H3,(H2,104,130)(H,109,131)(H,110,132)(H,111,139)(H,112,149)(H,113,133)(H,114,134)(H,115,143)(H,116,141)(H,117,144)(H,118,140)(H,119,142)(H,120,148)(H,121,150)(H,122,151)(H,123,146)(H,124,147)(H,125,145)(H,135,136)(H,137,138)(H4,105,106,107)/t55-,56-,57+,68+,69-,70+,71+,72+,73+,74-,75-,76-,77+,78-,86+,87-,88+/m1/s1
> <INCHI_KEY>
FGFDHTMRQUJDFE-UHFFFAOYSA-N
> <FORMULA>
C103H131N23O26
> <MOLECULAR_WEIGHT>
2107.316
> <EXACT_MASS>
2105.96356143
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
283
> <JCHEM_AVERAGE_POLARIZABILITY>
211.8897737125773
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[2-(2-{2-[(2R,3R)-2-{[(3S,6S,9R,12R,15S,18R,25S,30aR)-3-benzyl-15-(3-carbamimidamidopropyl)-12-(carbamoylmethyl)-9-(carboxymethyl)-25-[(4-hydroxyphenyl)methyl]-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido}acetamido)acetamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]acetic acid
> <JCHEM_LOGP>
-5.873145699984988
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.8720137589717383
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2696693116049484
> <JCHEM_PKA_STRONGEST_BASIC>
11.52441214841834
> <JCHEM_POLAR_SURFACE_AREA>
771.08
> <JCHEM_REFRACTIVITY>
550.3389000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[2-(2-{2-[(2R,3R)-2-{[(3S,6S,9R,12R,15S,18R,25S,30aR)-3-benzyl-15-(3-carbamimidamidopropyl)-12-(carbamoylmethyl)-9-(carboxymethyl)-25-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido}acetamido)acetamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015872 (Actinokineosin)
RDKit 3D
283291 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0015872 (Actinokineosin)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 7.910 -9.272 -3.005 0.00 0.00 C+0 HETATM 2 C UNK 0 6.915 -9.105 -4.156 0.00 0.00 C+0 HETATM 3 C UNK 0 5.534 -9.091 -3.689 0.00 0.00 C+0 HETATM 4 C UNK 0 5.172 -10.473 -3.105 0.00 0.00 C+0 HETATM 5 C UNK 0 5.368 -8.147 -2.445 0.00 0.00 C+0 HETATM 6 N UNK 0 3.972 -8.442 -2.100 0.00 0.00 N+0 HETATM 7 C UNK 0 3.104 -8.647 -1.102 0.00 0.00 C+0 HETATM 8 O UNK 0 3.527 -8.443 0.119 0.00 0.00 O+0 HETATM 9 C UNK 0 1.718 -9.179 -1.374 0.00 0.00 C+0 HETATM 10 C UNK 0 0.816 -8.619 -2.330 0.00 0.00 C+0 HETATM 11 C UNK 0 1.153 -8.532 -3.729 0.00 0.00 C+0 HETATM 12 C UNK 0 1.570 -9.701 -4.413 0.00 0.00 C+0 HETATM 13 C UNK 0 1.783 -9.633 -5.737 0.00 0.00 C+0 HETATM 14 C UNK 0 1.668 -8.492 -6.471 0.00 0.00 C+0 HETATM 15 C UNK 0 1.277 -7.351 -5.841 0.00 0.00 C+0 HETATM 16 C UNK 0 1.010 -7.349 -4.470 0.00 0.00 C+0 HETATM 17 N UNK 0 1.027 -9.395 -0.103 0.00 0.00 N+0 HETATM 18 C UNK 0 1.515 -9.823 1.109 0.00 0.00 C+0 HETATM 19 O UNK 0 2.715 -10.301 1.234 0.00 0.00 O+0 HETATM 20 C UNK 0 0.731 -9.697 2.412 0.00 0.00 C+0 HETATM 21 N UNK 0 1.940 -8.916 3.003 0.00 0.00 N+0 HETATM 22 C UNK 0 1.815 -7.670 3.565 0.00 0.00 C+0 HETATM 23 O UNK 0 0.772 -7.027 3.987 0.00 0.00 O+0 HETATM 24 C UNK 0 2.982 -6.765 3.601 0.00 0.00 C+0 HETATM 25 C UNK 0 3.931 -6.229 4.505 0.00 0.00 C+0 HETATM 26 C UNK 0 4.713 -5.150 3.674 0.00 0.00 C+0 HETATM 27 C UNK 0 4.785 -3.846 4.093 0.00 0.00 C+0 HETATM 28 C UNK 0 5.252 -2.863 3.269 0.00 0.00 C+0 HETATM 29 C UNK 0 5.686 -3.126 1.980 0.00 0.00 C+0 HETATM 30 O UNK 0 6.144 -2.076 1.193 0.00 0.00 O+0 HETATM 31 C UNK 0 5.646 -4.419 1.558 0.00 0.00 C+0 HETATM 32 C UNK 0 5.137 -5.474 2.390 0.00 0.00 C+0 HETATM 33 N UNK 0 2.409 -5.683 2.773 0.00 0.00 N+0 HETATM 34 C UNK 0 1.432 -4.758 3.056 0.00 0.00 C+0 HETATM 35 O UNK 0 0.901 -4.745 4.264 0.00 0.00 O+0 HETATM 36 C UNK 0 0.916 -3.810 2.107 0.00 0.00 C+0 HETATM 37 N UNK 0 1.044 -4.104 0.757 0.00 0.00 N+0 HETATM 38 C UNK 0 1.288 -4.421 -0.542 0.00 0.00 C+0 HETATM 39 O UNK 0 2.433 -4.905 -1.015 0.00 0.00 O+0 HETATM 40 C UNK 0 0.205 -4.122 -1.558 0.00 0.00 C+0 HETATM 41 N UNK 0 0.747 -3.051 -2.272 0.00 0.00 N+0 HETATM 42 C UNK 0 1.799 -2.837 -3.097 0.00 0.00 C+0 HETATM 43 O UNK 0 2.558 -3.492 -3.762 0.00 0.00 O+0 HETATM 44 C UNK 0 2.079 -1.213 -3.166 0.00 0.00 C+0 HETATM 45 C UNK 0 3.290 -1.063 -3.832 0.00 0.00 C+0 HETATM 46 C UNK 0 4.068 0.155 -3.593 0.00 0.00 C+0 HETATM 47 C UNK 0 4.428 0.248 -2.193 0.00 0.00 C+0 HETATM 48 C UNK 0 5.328 1.165 -1.785 0.00 0.00 C+0 HETATM 49 C UNK 0 5.872 2.033 -2.705 0.00 0.00 C+0 HETATM 50 C UNK 0 5.546 1.996 -4.043 0.00 0.00 C+0 HETATM 51 C UNK 0 4.636 1.016 -4.434 0.00 0.00 C+0 HETATM 52 N UNK 0 0.832 -0.637 -3.299 0.00 0.00 N+0 HETATM 53 C UNK 0 -0.389 -0.921 -3.838 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.549 -1.959 -4.580 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.666 -0.051 -3.580 0.00 0.00 C+0 HETATM 56 N UNK 0 -1.604 -0.029 -2.070 0.00 0.00 N+0 HETATM 57 C UNK 0 -1.028 1.025 -1.381 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.604 2.035 -2.114 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.762 1.161 0.091 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.880 -0.204 0.690 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.565 -0.273 2.014 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.860 -0.368 3.052 0.00 0.00 O+0 HETATM 63 N UNK 0 -2.981 -0.234 2.155 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.827 0.620 1.356 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.175 0.126 1.109 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.365 -1.159 1.122 0.00 0.00 O+0 HETATM 67 N UNK 0 -6.341 0.892 1.010 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.569 2.104 0.262 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.137 3.289 1.102 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.837 3.075 2.424 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.000 2.619 3.497 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.612 2.170 4.607 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.962 2.177 4.726 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.597 1.683 5.895 0.00 0.00 O+0 HETATM 75 C UNK 0 -8.796 2.605 3.730 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.175 3.050 2.541 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.813 1.966 -1.030 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.305 0.783 -1.215 0.00 0.00 O+0 HETATM 79 N UNK 0 -5.536 2.968 -1.956 0.00 0.00 N+0 HETATM 80 C UNK 0 -4.505 3.016 -3.020 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.301 3.398 -4.255 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.444 4.239 -3.696 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.272 4.164 -2.168 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.875 5.432 -1.559 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.901 6.259 -1.496 0.00 0.00 O+0 HETATM 86 N UNK 0 -4.701 5.934 -1.015 0.00 0.00 N+0 HETATM 87 C UNK 0 -3.405 6.210 -1.660 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.553 6.486 -3.141 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.170 6.556 -3.736 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.703 5.418 -4.347 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.434 5.324 -4.880 0.00 0.00 C+0 HETATM 92 C UNK 0 0.389 6.410 -4.848 0.00 0.00 C+0 HETATM 93 C UNK 0 -0.076 7.601 -4.293 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.371 7.656 -3.708 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.982 7.555 -1.134 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.067 8.372 -1.296 0.00 0.00 O+0 HETATM 97 N UNK 0 -1.903 8.172 -0.654 0.00 0.00 N+0 HETATM 98 C UNK 0 -1.038 8.110 0.508 0.00 0.00 C+0 HETATM 99 C UNK 0 0.343 8.573 0.014 0.00 0.00 C+0 HETATM 100 C UNK 0 1.086 9.102 1.204 0.00 0.00 C+0 HETATM 101 C UNK 0 0.885 10.529 1.476 0.00 0.00 C+0 HETATM 102 N UNK 0 1.415 10.665 2.685 0.00 0.00 N+0 HETATM 103 C UNK 0 1.920 9.536 3.160 0.00 0.00 C+0 HETATM 104 C UNK 0 2.588 9.273 4.359 0.00 0.00 C+0 HETATM 105 C UNK 0 3.039 7.980 4.582 0.00 0.00 C+0 HETATM 106 C UNK 0 2.855 6.999 3.654 0.00 0.00 C+0 HETATM 107 C UNK 0 2.205 7.235 2.476 0.00 0.00 C+0 HETATM 108 C UNK 0 1.712 8.553 2.228 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.569 8.915 1.578 0.00 0.00 C+0 HETATM 110 O UNK 0 -1.703 10.170 1.362 0.00 0.00 O+0 HETATM 111 N UNK 0 -1.949 8.434 2.883 0.00 0.00 N+0 HETATM 112 C UNK 0 -2.792 7.249 3.038 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.221 7.790 2.814 0.00 0.00 C+0 HETATM 114 C UNK 0 -5.274 6.850 2.931 0.00 0.00 C+0 HETATM 115 O UNK 0 -4.949 5.721 3.583 0.00 0.00 O+0 HETATM 116 O UNK 0 -6.532 6.880 2.453 0.00 0.00 O+0 HETATM 117 C UNK 0 -2.717 6.582 4.340 0.00 0.00 C+0 HETATM 118 O UNK 0 -3.006 7.278 5.375 0.00 0.00 O+0 HETATM 119 N UNK 0 -2.333 5.225 4.590 0.00 0.00 N+0 HETATM 120 C UNK 0 -1.174 4.572 3.973 0.00 0.00 C+0 HETATM 121 C UNK 0 0.071 5.350 4.251 0.00 0.00 C+0 HETATM 122 C UNK 0 0.339 5.411 5.705 0.00 0.00 C+0 HETATM 123 N UNK 0 -0.630 5.103 6.679 0.00 0.00 N+0 HETATM 124 O UNK 0 1.492 5.714 6.208 0.00 0.00 O+0 HETATM 125 C UNK 0 -1.389 4.128 2.589 0.00 0.00 C+0 HETATM 126 O UNK 0 -2.580 3.833 2.262 0.00 0.00 O+0 HETATM 127 N UNK 0 -0.393 3.934 1.557 0.00 0.00 N+0 HETATM 128 C UNK 0 0.920 3.454 1.837 0.00 0.00 C+0 HETATM 129 C UNK 0 1.001 2.294 2.815 0.00 0.00 C+0 HETATM 130 C UNK 0 2.345 2.293 3.492 0.00 0.00 C+0 HETATM 131 C UNK 0 2.639 1.063 4.314 0.00 0.00 C+0 HETATM 132 N UNK 0 3.857 1.374 5.002 0.00 0.00 N+0 HETATM 133 C UNK 0 4.857 0.477 5.431 0.00 0.00 C+0 HETATM 134 N UNK 0 4.644 -0.368 6.354 0.00 0.00 N+0 HETATM 135 N UNK 0 6.139 0.546 4.782 0.00 0.00 N+0 HETATM 136 C UNK 0 1.326 2.738 0.454 0.00 0.00 C+0 HETATM 137 O UNK 0 2.211 3.272 -0.246 0.00 0.00 O+0 HETATM 138 N UNK 0 0.642 1.623 0.050 0.00 0.00 N+0 HETATM 139 C UNK 0 -2.777 -1.071 -3.931 0.00 0.00 C+0 HETATM 140 C UNK 0 -2.880 -2.326 -3.204 0.00 0.00 C+0 HETATM 141 C UNK 0 -2.578 -1.243 -5.422 0.00 0.00 C+0 HETATM 142 C UNK 0 -3.011 -2.550 -5.974 0.00 0.00 C+0 HETATM 143 C UNK 0 -0.288 -8.554 2.132 0.00 0.00 C+0 HETATM 144 C UNK 0 -1.238 -8.556 3.351 0.00 0.00 C+0 HETATM 145 O UNK 0 -1.249 -8.983 1.195 0.00 0.00 O+0 HETATM 146 C UNK 0 5.492 -6.699 -2.784 0.00 0.00 C+0 HETATM 147 O UNK 0 5.400 -5.842 -1.987 0.00 0.00 O+0 HETATM 148 N UNK 0 5.630 -6.506 -4.253 0.00 0.00 N+0 HETATM 149 C UNK 0 5.653 -5.235 -4.848 0.00 0.00 C+0 HETATM 150 C UNK 0 6.254 -3.995 -4.718 0.00 0.00 C+0 HETATM 151 O UNK 0 6.997 -3.528 -3.848 0.00 0.00 O+0 HETATM 152 O UNK 0 5.954 -3.065 -5.808 0.00 0.00 O+0 HETATM 153 H UNK 0 8.180 -8.237 -2.616 0.00 0.00 H+0 HETATM 154 H UNK 0 7.446 -9.865 -2.232 0.00 0.00 H+0 HETATM 155 H UNK 0 8.797 -9.736 -3.429 0.00 0.00 H+0 HETATM 156 H UNK 0 7.005 -10.173 -4.664 0.00 0.00 H+0 HETATM 157 H UNK 0 7.270 -8.504 -4.968 0.00 0.00 H+0 HETATM 158 H UNK 0 4.785 -8.771 -4.380 0.00 0.00 H+0 HETATM 159 H UNK 0 5.329 -10.510 -2.058 0.00 0.00 H+0 HETATM 160 H UNK 0 5.699 -11.217 -3.701 0.00 0.00 H+0 HETATM 161 H UNK 0 4.060 -10.677 -3.254 0.00 0.00 H+0 HETATM 162 H UNK 0 6.035 -8.474 -1.679 0.00 0.00 H+0 HETATM 163 H UNK 0 3.426 -8.321 -3.126 0.00 0.00 H+0 HETATM 164 H UNK 0 2.025 -10.265 -1.685 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.222 -9.078 -2.212 0.00 0.00 H+0 HETATM 166 H UNK 0 0.548 -7.537 -2.014 0.00 0.00 H+0 HETATM 167 H UNK 0 1.713 -10.623 -3.838 0.00 0.00 H+0 HETATM 168 H UNK 0 2.154 -10.563 -6.231 0.00 0.00 H+0 HETATM 169 H UNK 0 1.901 -8.545 -7.553 0.00 0.00 H+0 HETATM 170 H UNK 0 1.165 -6.468 -6.442 0.00 0.00 H+0 HETATM 171 H UNK 0 0.699 -6.422 -3.999 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.063 -9.298 -0.191 0.00 0.00 H+0 HETATM 173 H UNK 0 0.456 -10.382 3.005 0.00 0.00 H+0 HETATM 174 H UNK 0 2.854 -9.529 3.080 0.00 0.00 H+0 HETATM 175 H UNK 0 3.655 -7.300 2.732 0.00 0.00 H+0 HETATM 176 H UNK 0 3.374 -5.568 5.251 0.00 0.00 H+0 HETATM 177 H UNK 0 4.679 -6.861 4.976 0.00 0.00 H+0 HETATM 178 H UNK 0 4.437 -3.598 5.101 0.00 0.00 H+0 HETATM 179 H UNK 0 5.293 -1.823 3.570 0.00 0.00 H+0 HETATM 180 H UNK 0 6.450 -2.162 0.260 0.00 0.00 H+0 HETATM 181 H UNK 0 5.960 -4.663 0.553 0.00 0.00 H+0 HETATM 182 H UNK 0 5.090 -6.433 1.993 0.00 0.00 H+0 HETATM 183 H UNK 0 2.865 -5.565 1.775 0.00 0.00 H+0 HETATM 184 H UNK 0 1.320 -2.750 2.374 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.229 -3.568 2.349 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.232 -3.952 0.525 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.583 -4.721 -1.662 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.461 -3.358 -0.700 0.00 0.00 H+0 HETATM 189 H UNK 0 0.007 -2.174 -2.272 0.00 0.00 H+0 HETATM 190 H UNK 0 2.189 -1.182 -1.930 0.00 0.00 H+0 HETATM 191 H UNK 0 3.911 -1.895 -4.157 0.00 0.00 H+0 HETATM 192 H UNK 0 2.900 -0.772 -4.959 0.00 0.00 H+0 HETATM 193 H UNK 0 3.908 -0.421 -1.502 0.00 0.00 H+0 HETATM 194 H UNK 0 5.600 1.214 -0.718 0.00 0.00 H+0 HETATM 195 H UNK 0 6.603 2.772 -2.380 0.00 0.00 H+0 HETATM 196 H UNK 0 5.978 2.666 -4.760 0.00 0.00 H+0 HETATM 197 H UNK 0 4.379 1.028 -5.515 0.00 0.00 H+0 HETATM 198 H UNK 0 0.812 0.328 -2.723 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.650 0.817 -4.011 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.031 -0.847 -1.599 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.295 1.958 0.588 0.00 0.00 H+0 HETATM 202 H UNK 0 0.189 -0.588 0.793 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.347 -0.980 0.044 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.458 -0.840 2.848 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.280 0.857 0.432 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.829 1.597 1.924 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.236 0.513 1.487 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.615 2.225 -0.053 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.734 4.162 0.671 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.085 3.466 1.172 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.956 2.675 3.393 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.006 1.833 5.470 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.971 1.306 6.617 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.862 2.584 3.787 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.875 3.405 1.764 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.699 3.655 -2.737 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.062 2.015 -3.232 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.677 2.460 -4.721 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.743 3.948 -5.007 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.372 3.742 -4.039 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.452 5.265 -4.085 0.00 0.00 H+0 HETATM 222 H UNK 0 -7.357 3.882 -1.849 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.682 6.177 0.013 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.700 5.478 -1.332 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.954 7.547 -3.239 0.00 0.00 H+0 HETATM 226 H UNK 0 -4.210 5.864 -3.691 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.301 4.497 -4.378 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.149 4.372 -5.321 0.00 0.00 H+0 HETATM 229 H UNK 0 1.381 6.337 -5.268 0.00 0.00 H+0 HETATM 230 H UNK 0 0.597 8.415 -4.228 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.631 8.622 -3.315 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.549 9.083 -1.231 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.941 7.005 0.821 0.00 0.00 H+0 HETATM 234 H UNK 0 0.332 9.246 -0.806 0.00 0.00 H+0 HETATM 235 H UNK 0 0.896 7.612 -0.284 0.00 0.00 H+0 HETATM 236 H UNK 0 0.468 11.194 0.778 0.00 0.00 H+0 HETATM 237 H UNK 0 1.459 11.593 3.227 0.00 0.00 H+0 HETATM 238 H UNK 0 2.694 10.089 5.076 0.00 0.00 H+0 HETATM 239 H UNK 0 3.542 7.827 5.520 0.00 0.00 H+0 HETATM 240 H UNK 0 3.235 5.971 3.829 0.00 0.00 H+0 HETATM 241 H UNK 0 2.041 6.548 1.672 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.652 8.929 3.729 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.616 6.565 2.182 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.327 8.715 3.481 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.198 8.219 1.782 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.737 6.851 1.440 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.912 4.630 5.245 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.990 3.608 4.607 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.077 6.450 3.978 0.00 0.00 H+0 HETATM 250 H UNK 0 0.929 5.019 3.733 0.00 0.00 H+0 HETATM 251 H UNK 0 -0.630 4.095 7.011 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.297 5.794 7.059 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.654 4.221 0.607 0.00 0.00 H+0 HETATM 254 H UNK 0 1.747 4.111 1.943 0.00 0.00 H+0 HETATM 255 H UNK 0 0.133 2.135 3.414 0.00 0.00 H+0 HETATM 256 H UNK 0 1.071 1.332 2.180 0.00 0.00 H+0 HETATM 257 H UNK 0 3.141 2.492 2.797 0.00 0.00 H+0 HETATM 258 H UNK 0 2.301 3.149 4.295 0.00 0.00 H+0 HETATM 259 H UNK 0 1.839 0.923 5.051 0.00 0.00 H+0 HETATM 260 H UNK 0 2.741 0.191 3.616 0.00 0.00 H+0 HETATM 261 H UNK 0 4.047 2.394 5.272 0.00 0.00 H+0 HETATM 262 H UNK 0 5.446 -1.038 6.613 0.00 0.00 H+0 HETATM 263 H UNK 0 6.297 1.272 4.010 0.00 0.00 H+0 HETATM 264 H UNK 0 6.925 -0.066 5.008 0.00 0.00 H+0 HETATM 265 H UNK 0 1.237 0.827 -0.429 0.00 0.00 H+0 HETATM 266 H UNK 0 -3.741 -0.499 -3.746 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.279 -2.186 -2.156 0.00 0.00 H+0 HETATM 268 H UNK 0 -2.052 -3.017 -3.185 0.00 0.00 H+0 HETATM 269 H UNK 0 -3.812 -2.860 -3.654 0.00 0.00 H+0 HETATM 270 H UNK 0 -3.519 -0.565 -5.860 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.772 -0.702 -5.865 0.00 0.00 H+0 HETATM 272 H UNK 0 -2.762 -3.403 -5.256 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.957 -2.729 -6.403 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.242 -2.817 -6.822 0.00 0.00 H+0 HETATM 275 H UNK 0 0.150 -7.649 1.945 0.00 0.00 H+0 HETATM 276 H UNK 0 -1.894 -7.638 3.153 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.858 -8.531 4.317 0.00 0.00 H+0 HETATM 278 H UNK 0 -2.007 -9.379 3.223 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.781 -8.131 0.917 0.00 0.00 H+0 HETATM 280 H UNK 0 5.851 -7.353 -4.739 0.00 0.00 H+0 HETATM 281 H UNK 0 5.495 -5.508 -5.998 0.00 0.00 H+0 HETATM 282 H UNK 0 4.412 -5.014 -4.707 0.00 0.00 H+0 HETATM 283 H UNK 0 5.686 -2.173 -5.631 0.00 0.00 H+0 CONECT 1 2 153 154 155 CONECT 2 1 3 156 157 CONECT 3 2 4 5 158 CONECT 4 3 159 160 161 CONECT 5 3 6 146 162 CONECT 6 5 7 163 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 164 CONECT 10 9 11 165 166 CONECT 11 10 12 16 CONECT 12 11 13 167 CONECT 13 12 14 168 CONECT 14 13 15 169 CONECT 15 14 16 170 CONECT 16 15 11 171 CONECT 17 9 18 172 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 143 173 CONECT 21 20 22 174 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 33 175 CONECT 25 24 26 176 177 CONECT 26 25 27 32 CONECT 27 26 28 178 CONECT 28 27 29 179 CONECT 29 28 30 31 CONECT 30 29 180 CONECT 31 29 32 181 CONECT 32 31 26 182 CONECT 33 24 34 183 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 184 185 CONECT 37 36 38 186 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 187 188 CONECT 41 40 42 189 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 52 190 CONECT 45 44 46 191 192 CONECT 46 45 47 51 CONECT 47 46 48 193 CONECT 48 47 49 194 CONECT 49 48 50 195 CONECT 50 49 51 196 CONECT 51 50 46 197 CONECT 52 44 53 198 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 139 199 CONECT 56 55 57 200 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 138 201 CONECT 60 59 61 202 203 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 204 CONECT 64 63 65 205 206 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 207 CONECT 68 67 69 77 208 CONECT 69 68 70 209 210 CONECT 70 69 71 76 CONECT 71 70 72 211 CONECT 72 71 73 212 CONECT 73 72 74 75 CONECT 74 73 213 CONECT 75 73 76 214 CONECT 76 75 70 215 CONECT 77 68 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 216 217 CONECT 81 80 82 218 219 CONECT 82 81 83 220 221 CONECT 83 82 84 79 222 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 223 CONECT 87 86 88 95 224 CONECT 88 87 89 225 226 CONECT 89 88 90 94 CONECT 90 89 91 227 CONECT 91 90 92 228 CONECT 92 91 93 229 CONECT 93 92 94 230 CONECT 94 93 89 231 CONECT 95 87 96 97 CONECT 96 95 CONECT 97 95 98 232 CONECT 98 97 99 109 233 CONECT 99 98 100 234 235 CONECT 100 99 101 108 CONECT 101 100 102 236 CONECT 102 101 103 237 CONECT 103 102 104 108 CONECT 104 103 105 238 CONECT 105 104 106 239 CONECT 106 105 107 240 CONECT 107 106 108 241 CONECT 108 107 100 103 CONECT 109 98 110 111 CONECT 110 109 CONECT 111 109 112 242 CONECT 112 111 113 117 243 CONECT 113 112 114 244 245 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 246 CONECT 117 112 118 119 CONECT 118 117 CONECT 119 117 120 247 CONECT 120 119 121 125 248 CONECT 121 120 122 249 250 CONECT 122 121 123 124 CONECT 123 122 251 252 CONECT 124 122 CONECT 125 120 126 127 CONECT 126 125 CONECT 127 125 128 253 CONECT 128 127 129 136 254 CONECT 129 128 130 255 256 CONECT 130 129 131 257 258 CONECT 131 130 132 259 260 CONECT 132 131 133 261 CONECT 133 132 134 135 CONECT 134 133 262 CONECT 135 133 263 264 CONECT 136 128 137 138 CONECT 137 136 CONECT 138 136 59 265 CONECT 139 55 140 141 266 CONECT 140 139 267 268 269 CONECT 141 139 142 270 271 CONECT 142 141 272 273 274 CONECT 143 20 144 145 275 CONECT 144 143 276 277 278 CONECT 145 143 279 CONECT 146 5 147 148 CONECT 147 146 CONECT 148 146 149 280 CONECT 149 148 150 281 282 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 283 CONECT 153 1 CONECT 154 1 CONECT 155 1 CONECT 156 2 CONECT 157 2 CONECT 158 3 CONECT 159 4 CONECT 160 4 CONECT 161 4 CONECT 162 5 CONECT 163 6 CONECT 164 9 CONECT 165 10 CONECT 166 10 CONECT 167 12 CONECT 168 13 CONECT 169 14 CONECT 170 15 CONECT 171 16 CONECT 172 17 CONECT 173 20 CONECT 174 21 CONECT 175 24 CONECT 176 25 CONECT 177 25 CONECT 178 27 CONECT 179 28 CONECT 180 30 CONECT 181 31 CONECT 182 32 CONECT 183 33 CONECT 184 36 CONECT 185 36 CONECT 186 37 CONECT 187 40 CONECT 188 40 CONECT 189 41 CONECT 190 44 CONECT 191 45 CONECT 192 45 CONECT 193 47 CONECT 194 48 CONECT 195 49 CONECT 196 50 CONECT 197 51 CONECT 198 52 CONECT 199 55 CONECT 200 56 CONECT 201 59 CONECT 202 60 CONECT 203 60 CONECT 204 63 CONECT 205 64 CONECT 206 64 CONECT 207 67 CONECT 208 68 CONECT 209 69 CONECT 210 69 CONECT 211 71 CONECT 212 72 CONECT 213 74 CONECT 214 75 CONECT 215 76 CONECT 216 80 CONECT 217 80 CONECT 218 81 CONECT 219 81 CONECT 220 82 CONECT 221 82 CONECT 222 83 CONECT 223 86 CONECT 224 87 CONECT 225 88 CONECT 226 88 CONECT 227 90 CONECT 228 91 CONECT 229 92 CONECT 230 93 CONECT 231 94 CONECT 232 97 CONECT 233 98 CONECT 234 99 CONECT 235 99 CONECT 236 101 CONECT 237 102 CONECT 238 104 CONECT 239 105 CONECT 240 106 CONECT 241 107 CONECT 242 111 CONECT 243 112 CONECT 244 113 CONECT 245 113 CONECT 246 116 CONECT 247 119 CONECT 248 120 CONECT 249 121 CONECT 250 121 CONECT 251 123 CONECT 252 123 CONECT 253 127 CONECT 254 128 CONECT 255 129 CONECT 256 129 CONECT 257 130 CONECT 258 130 CONECT 259 131 CONECT 260 131 CONECT 261 132 CONECT 262 134 CONECT 263 135 CONECT 264 135 CONECT 265 138 CONECT 266 139 CONECT 267 140 CONECT 268 140 CONECT 269 140 CONECT 270 141 CONECT 271 141 CONECT 272 142 CONECT 273 142 CONECT 274 142 CONECT 275 143 CONECT 276 144 CONECT 277 144 CONECT 278 144 CONECT 279 145 CONECT 280 148 CONECT 281 149 CONECT 282 149 CONECT 283 152 MASTER 0 0 0 0 0 0 0 0 283 0 582 0 END SMILES for NP0015872 (Actinokineosin)[H]OC(=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([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@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(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(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([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])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0015872 (Actinokineosin)InChI=1S/C103H131N23O26/c1-6-55(3)86(99(149)112-54-85(137)138)123-96(146)72(43-60-25-15-10-16-26-60)122-101(151)88(57(5)127)125-95(145)70(44-61-31-35-64(128)36-32-61)113-82(133)53-110-81(132)51-111-89(139)69(41-58-21-11-8-12-22-58)121-100(150)87(56(4)7-2)124-97(147)75-48-80(131)109-52-83(134)114-77(45-62-33-37-65(129)38-34-62)102(152)126-40-20-30-78(126)98(148)120-71(42-59-23-13-9-14-24-59)91(141)116-73(46-63-50-108-67-28-18-17-27-66(63)67)92(142)119-76(49-84(135)136)94(144)117-74(47-79(104)130)93(143)115-68(90(140)118-75)29-19-39-107-103(105)106/h8-18,21-28,31-38,50,55-57,68-78,86-88,108,127-129H,6-7,19-20,29-30,39-49,51-54H2,1-5H3,(H2,104,130)(H,109,131)(H,110,132)(H,111,139)(H,112,149)(H,113,133)(H,114,134)(H,115,143)(H,116,141)(H,117,144)(H,118,140)(H,119,142)(H,120,148)(H,121,150)(H,122,151)(H,123,146)(H,124,147)(H,125,145)(H,135,136)(H,137,138)(H4,105,106,107)/t55-,56-,57+,68+,69-,70+,71+,72+,73+,74-,75-,76-,77+,78-,86+,87-,88+/m1/s1 3D Structure for NP0015872 (Actinokineosin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C103H131N23O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2107.3160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2105.96356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[2-(2-{2-[(2R,3R)-2-{[(3S,6S,9R,12R,15S,18R,25S,30aR)-3-benzyl-15-(3-carbamimidamidopropyl)-12-(carbamoylmethyl)-9-(carboxymethyl)-25-[(4-hydroxyphenyl)methyl]-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido}acetamido)acetamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[2-(2-{2-[(2R,3R)-2-{[(3S,6S,9R,12R,15S,18R,25S,30aR)-3-benzyl-15-(3-carbamimidamidopropyl)-12-(carbamoylmethyl)-9-(carboxymethyl)-25-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido}acetamido)acetamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C1CC(=O)NCC(=O)NC(CC2=CC=C(O)C=C2)C(=O)N2CCCC2C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(C)CC)C(C)O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C103H131N23O26/c1-6-55(3)86(99(149)112-54-85(137)138)123-96(146)72(43-60-25-15-10-16-26-60)122-101(151)88(57(5)127)125-95(145)70(44-61-31-35-64(128)36-32-61)113-82(133)53-110-81(132)51-111-89(139)69(41-58-21-11-8-12-22-58)121-100(150)87(56(4)7-2)124-97(147)75-48-80(131)109-52-83(134)114-77(45-62-33-37-65(129)38-34-62)102(152)126-40-20-30-78(126)98(148)120-71(42-59-23-13-9-14-24-59)91(141)116-73(46-63-50-108-67-28-18-17-27-66(63)67)92(142)119-76(49-84(135)136)94(144)117-74(47-79(104)130)93(143)115-68(90(140)118-75)29-19-39-107-103(105)106/h8-18,21-28,31-38,50,55-57,68-78,86-88,108,127-129H,6-7,19-20,29-30,39-49,51-54H2,1-5H3,(H2,104,130)(H,109,131)(H,110,132)(H,111,139)(H,112,149)(H,113,133)(H,114,134)(H,115,143)(H,116,141)(H,117,144)(H,118,140)(H,119,142)(H,120,148)(H,121,150)(H,122,151)(H,123,146)(H,124,147)(H,125,145)(H,135,136)(H,137,138)(H4,105,106,107) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FGFDHTMRQUJDFE-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 | NPA028473 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684608 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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