Showing NP-Card for Trichorzin PAu 4 (NP0023671)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:43:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023671 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichorzin PAu 4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichorzin PAu 4 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Trichorzin PAu 4 is found in Trichoderma harzianum and Trichoderma sp.. Based on a literature review very few articles have been published on Trichorzin PAu 4. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023671 (Trichorzin PAu 4)
Mrv1652307042108203D
264265 0 0 0 0 999 V2000
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M END
3D MOL for NP0023671 (Trichorzin PAu 4)
RDKit 3D
264265 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023671 (Trichorzin PAu 4)
Mrv1652307042108203D
264265 0 0 0 0 999 V2000
-2.5785 0.3209 -7.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6152 1.9605 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6782 0.0920 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7446 0.4218 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7649 3.7126 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 1.7729 4.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 2.4977 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 1.3242 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 1.8949 5.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7868 2.8620 4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 3.6235 5.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 7.2284 4.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1020 7.1146 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 7.6992 4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 7.8695 5.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 5.9368 5.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 5.7741 6.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 3.8680 4.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 6.3188 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 3.6832 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 6.2928 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 4.6854 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 4.9406 3.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4079 3.2946 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 2.4561 -3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 2.9371 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 3.4635 -4.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5184 6.5755 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 5.3449 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 5.6157 -3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 3.4484 -4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6730 0.8566 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9338 -2.7133 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 -3.1699 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0178 -2.5561 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
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55182 1 0 0 0 0
55183 1 0 0 0 0
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65192 1 6 0 0 0
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70199 1 0 0 0 0
72200 1 0 0 0 0
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125259 1 0 0 0 0
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125261 1 0 0 0 0
126262 1 0 0 0 0
126263 1 0 0 0 0
126264 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023671
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[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@@]([H])(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(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])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[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])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([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])([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)N([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H138N20O23/c1-42(2)36-52(64(115)99-83(23,24)75(126)103-35-25-26-55(103)66(117)90-53(37-43(3)4)65(116)98-82(21,22)74(125)102-79(15,16)70(121)91-50(31-33-56(84)108)61(112)88-48(40-104)38-47-27-29-49(107)30-28-47)89-58(110)39-86-68(119)76(9,10)100-67(118)59(44(5)6)94-72(123)78(13,14)97-63(114)51(32-34-57(85)109)92-71(122)80(17,18)101-73(124)81(19,20)96-60(111)45(7)87-62(113)54(41-105)93-69(120)77(11,12)95-46(8)106/h27-30,42-45,48,50-55,59,104-105,107H,25-26,31-41H2,1-24H3,(H2,84,108)(H2,85,109)(H,86,119)(H,87,113)(H,88,112)(H,89,110)(H,90,117)(H,91,121)(H,92,122)(H,93,120)(H,94,123)(H,95,106)(H,96,111)(H,97,114)(H,98,116)(H,99,115)(H,100,118)(H,101,124)(H,102,125)/t45-,48+,50+,51+,52-,53-,54-,55-,59+/m0/s1
> <INCHI_KEY>
MMHGWPWSPHZCQC-UHFFFAOYSA-N
> <FORMULA>
C83H138N20O23
> <MOLECULAR_WEIGHT>
1784.134
> <EXACT_MASS>
1783.024370784
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
186.8532076189714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]pentanediamide
> <JCHEM_LOGP>
-5.653553804999994
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.3792099505619
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498166402862877
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958323094383993
> <JCHEM_POLAR_SURFACE_AREA>
661.8799999999999
> <JCHEM_REFRACTIVITY>
454.7427000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023671 (Trichorzin PAu 4)
RDKit 3D
264265 0 0 0 0 0 0 0 0999 V2000
-2.5785 0.3209 -7.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 -0.8956 -6.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -1.9736 -6.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 -0.8733 -4.8342 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -2.0469 -3.9985 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3765 -1.6662 -2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 -2.7279 -4.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -3.0489 -4.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 -3.0338 -5.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 -4.0555 -3.7625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 -4.9281 -4.6858 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5595 -4.9957 -3.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -3.7796 -3.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 -6.1859 -4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -5.9871 -3.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 -7.4588 -5.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -8.2476 -4.4599 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0192 -9.4345 -5.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -8.4635 -3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 -8.9400 -2.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 -8.0714 -1.9808 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -8.1520 -0.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5689 -9.6109 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -7.6087 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -7.3309 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -6.9293 -0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
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106242 1 0
106243 1 0
108244 1 0
108245 1 0
112246 1 0
113247 1 6
114248 1 0
114249 1 0
115250 1 0
116251 1 0
116252 1 0
118253 1 0
119254 1 0
121255 1 0
122256 1 0
123257 1 0
124258 1 6
125259 1 0
125260 1 0
125261 1 0
126262 1 0
126263 1 0
126264 1 0
M END
PDB for NP0023671 (Trichorzin PAu 4)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 -2.579 0.321 -7.096 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.607 -0.896 -6.233 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.873 -1.974 -6.871 0.00 0.00 O+0 HETATM 4 N UNK 0 -2.375 -0.873 -4.834 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.381 -2.047 -3.999 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.377 -1.666 -2.520 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.770 -2.728 -4.226 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.421 -3.049 -4.256 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.125 -3.034 -5.648 0.00 0.00 O+0 HETATM 10 N UNK 0 -0.645 -4.056 -3.763 0.00 0.00 N+0 HETATM 11 C UNK 0 0.238 -4.928 -4.686 0.00 0.00 C+0 HETATM 12 C UNK 0 1.560 -4.996 -3.967 0.00 0.00 C+0 HETATM 13 O UNK 0 2.143 -3.780 -3.667 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.443 -6.186 -4.633 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.508 -5.987 -3.695 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.539 -7.459 -5.060 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.707 -8.248 -4.460 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.019 -9.434 -5.194 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.167 -8.463 -3.061 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.034 -8.940 -2.961 0.00 0.00 O+0 HETATM 21 N UNK 0 -1.969 -8.071 -1.981 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.544 -8.152 -0.579 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.569 -9.611 -0.202 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.105 -7.609 -0.486 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.422 -7.331 0.246 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.498 -6.929 -0.291 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.163 -6.951 1.575 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.058 -6.099 2.273 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.116 -4.776 1.470 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.463 -6.638 2.311 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.663 -5.752 3.667 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.100 -6.559 4.394 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.961 -4.438 4.142 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.674 -3.883 5.411 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.606 -2.858 5.926 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.225 -2.458 7.367 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.079 -1.377 7.847 0.00 0.00 C+0 HETATM 38 N UNK 0 -4.011 -1.032 9.252 0.00 0.00 N+0 HETATM 39 O UNK 0 -4.873 -0.698 7.179 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.257 -3.272 5.152 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.472 -4.124 4.740 0.00 0.00 O+0 HETATM 42 N UNK 0 -0.970 -1.966 5.360 0.00 0.00 N+0 HETATM 43 C UNK 0 0.325 -1.316 5.210 0.00 0.00 C+0 HETATM 44 C UNK 0 1.206 -2.062 6.248 0.00 0.00 C+0 HETATM 45 C UNK 0 0.242 0.101 5.704 0.00 0.00 C+0 HETATM 46 C UNK 0 0.978 -1.473 3.901 0.00 0.00 C+0 HETATM 47 O UNK 0 0.942 -2.680 3.411 0.00 0.00 O+0 HETATM 48 N UNK 0 1.615 -0.504 3.154 0.00 0.00 N+0 HETATM 49 C UNK 0 2.275 -0.667 1.897 0.00 0.00 C+0 HETATM 50 C UNK 0 3.396 -1.668 2.021 0.00 0.00 C+0 HETATM 51 O UNK 0 3.727 -1.948 3.243 0.00 0.00 O+0 HETATM 52 N UNK 0 4.085 -2.285 1.002 0.00 0.00 N+0 HETATM 53 C UNK 0 5.191 -3.223 1.175 0.00 0.00 C+0 HETATM 54 C UNK 0 4.620 -4.352 2.061 0.00 0.00 C+0 HETATM 55 C UNK 0 5.551 -3.940 -0.121 0.00 0.00 C+0 HETATM 56 C UNK 0 6.365 -2.649 1.859 0.00 0.00 C+0 HETATM 57 O UNK 0 6.282 -1.894 2.830 0.00 0.00 O+0 HETATM 58 N UNK 0 7.694 -2.962 1.406 0.00 0.00 N+0 HETATM 59 C UNK 0 8.839 -2.438 2.060 0.00 0.00 C+0 HETATM 60 C UNK 0 9.030 -0.967 2.060 0.00 0.00 C+0 HETATM 61 O UNK 0 9.931 -0.429 2.666 0.00 0.00 O+0 HETATM 62 N UNK 0 8.121 -0.121 1.329 0.00 0.00 N+0 HETATM 63 C UNK 0 8.290 1.348 1.377 0.00 0.00 C+0 HETATM 64 C UNK 0 7.714 2.036 0.210 0.00 0.00 C+0 HETATM 65 C UNK 0 8.177 1.676 -1.142 0.00 0.00 C+0 HETATM 66 C UNK 0 9.630 1.861 -1.418 0.00 0.00 C+0 HETATM 67 C UNK 0 7.732 0.334 -1.679 0.00 0.00 C+0 HETATM 68 C UNK 0 7.414 1.728 2.590 0.00 0.00 C+0 HETATM 69 O UNK 0 7.362 0.884 3.479 0.00 0.00 O+0 HETATM 70 N UNK 0 6.745 2.958 2.611 0.00 0.00 N+0 HETATM 71 C UNK 0 5.836 3.247 3.777 0.00 0.00 C+0 HETATM 72 C UNK 0 4.750 2.190 3.727 0.00 0.00 C+0 HETATM 73 C UNK 0 6.712 2.918 4.996 0.00 0.00 C+0 HETATM 74 C UNK 0 5.452 4.629 3.722 0.00 0.00 C+0 HETATM 75 O UNK 0 6.430 5.423 3.343 0.00 0.00 O+0 HETATM 76 N UNK 0 4.241 5.320 4.002 0.00 0.00 N+0 HETATM 77 C UNK 0 4.160 6.787 3.934 0.00 0.00 C+0 HETATM 78 C UNK 0 2.977 7.178 4.748 0.00 0.00 C+0 HETATM 79 C UNK 0 2.336 5.910 5.223 0.00 0.00 C+0 HETATM 80 C UNK 0 2.940 4.844 4.353 0.00 0.00 C+0 HETATM 81 C UNK 0 2.044 4.573 3.241 0.00 0.00 C+0 HETATM 82 O UNK 0 1.455 3.413 3.292 0.00 0.00 O+0 HETATM 83 N UNK 0 1.700 5.344 2.103 0.00 0.00 N+0 HETATM 84 C UNK 0 0.844 4.768 1.092 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.597 5.184 1.260 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.303 4.779 2.484 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.721 5.414 2.436 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.659 3.252 2.414 0.00 0.00 C+0 HETATM 89 C UNK 0 1.243 5.252 -0.268 0.00 0.00 C+0 HETATM 90 O UNK 0 1.354 6.473 -0.446 0.00 0.00 O+0 HETATM 91 N UNK 0 1.487 4.323 -1.310 0.00 0.00 N+0 HETATM 92 C UNK 0 1.823 4.510 -2.658 0.00 0.00 C+0 HETATM 93 C UNK 0 2.352 3.289 -3.313 0.00 0.00 C+0 HETATM 94 C UNK 0 2.914 5.597 -2.859 0.00 0.00 C+0 HETATM 95 C UNK 0 0.621 5.018 -3.458 0.00 0.00 C+0 HETATM 96 O UNK 0 0.084 6.014 -2.982 0.00 0.00 O+0 HETATM 97 N UNK 0 0.242 4.353 -4.597 0.00 0.00 N+0 HETATM 98 C UNK 0 -0.812 4.596 -5.497 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.536 5.876 -6.314 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.964 3.457 -6.491 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.092 4.874 -4.805 0.00 0.00 C+0 HETATM 102 O UNK 0 -2.102 5.798 -3.953 0.00 0.00 O+0 HETATM 103 N UNK 0 -3.299 4.169 -5.046 0.00 0.00 N+0 HETATM 104 C UNK 0 -4.534 4.467 -4.417 0.00 0.00 C+0 HETATM 105 C UNK 0 -4.600 5.290 -3.201 0.00 0.00 C+0 HETATM 106 C UNK 0 -6.067 5.613 -2.875 0.00 0.00 C+0 HETATM 107 C UNK 0 -6.606 6.386 -4.054 0.00 0.00 C+0 HETATM 108 N UNK 0 -7.926 6.168 -4.462 0.00 0.00 N+0 HETATM 109 O UNK 0 -5.869 7.214 -4.648 0.00 0.00 O+0 HETATM 110 C UNK 0 -5.367 3.194 -4.330 0.00 0.00 C+0 HETATM 111 O UNK 0 -5.657 2.659 -5.422 0.00 0.00 O+0 HETATM 112 N UNK 0 -5.756 2.671 -3.095 0.00 0.00 N+0 HETATM 113 C UNK 0 -6.543 1.538 -2.767 0.00 0.00 C+0 HETATM 114 C UNK 0 -6.261 0.276 -3.630 0.00 0.00 C+0 HETATM 115 O UNK 0 -6.621 0.434 -4.941 0.00 0.00 O+0 HETATM 116 C UNK 0 -6.445 1.095 -1.378 0.00 0.00 C+0 HETATM 117 C UNK 0 -6.804 1.996 -0.299 0.00 0.00 C+0 HETATM 118 C UNK 0 -5.897 2.804 0.384 0.00 0.00 C+0 HETATM 119 C UNK 0 -6.239 3.615 1.427 0.00 0.00 C+0 HETATM 120 C UNK 0 -7.566 3.670 1.862 0.00 0.00 C+0 HETATM 121 O UNK 0 -7.899 4.501 2.925 0.00 0.00 O+0 HETATM 122 C UNK 0 -8.506 2.905 1.226 0.00 0.00 C+0 HETATM 123 C UNK 0 -8.105 2.087 0.165 0.00 0.00 C+0 HETATM 124 C UNK 0 1.440 -1.020 0.717 0.00 0.00 C+0 HETATM 125 C UNK 0 0.304 -0.025 0.460 0.00 0.00 C+0 HETATM 126 C UNK 0 1.010 -2.420 0.554 0.00 0.00 C+0 HETATM 127 H UNK 0 -3.003 0.120 -8.095 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.489 0.550 -7.245 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.111 1.160 -6.604 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.202 0.040 -4.382 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.760 -2.424 -1.984 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.940 -0.675 -2.404 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.436 -1.704 -2.132 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.489 -2.012 -4.638 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.113 -3.128 -3.265 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.623 -3.632 -4.886 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.577 -4.370 -2.778 0.00 0.00 H+0 HETATM 138 H UNK 0 0.302 -4.383 -5.591 0.00 0.00 H+0 HETATM 139 H UNK 0 2.328 -5.501 -4.640 0.00 0.00 H+0 HETATM 140 H UNK 0 1.525 -5.574 -3.032 0.00 0.00 H+0 HETATM 141 H UNK 0 2.075 -3.134 -4.425 0.00 0.00 H+0 HETATM 142 H UNK 0 0.037 -7.978 -5.707 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.530 -7.497 -4.409 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.153 -9.622 -5.234 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.774 -9.389 -6.297 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.620 -10.379 -4.737 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.925 -7.714 -2.164 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.831 -10.159 -0.804 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.590 -9.980 -0.550 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.482 -9.789 0.895 0.00 0.00 H+0 HETATM 151 H UNK 0 0.569 -8.461 -0.575 0.00 0.00 H+0 HETATM 152 H UNK 0 0.039 -6.808 -1.230 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.003 -7.167 0.531 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.280 -7.309 2.066 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.056 -4.256 1.578 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.231 -4.179 1.836 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.900 -4.990 0.425 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.538 -7.731 2.307 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.992 -6.190 3.216 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.078 -6.258 1.439 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.474 -3.820 3.447 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.442 -4.624 6.168 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.628 -3.317 6.019 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.623 -1.929 5.333 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.181 -2.269 7.530 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.511 -3.385 8.014 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.052 -1.760 9.980 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.926 -0.032 9.502 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.766 -1.247 5.618 0.00 0.00 H+0 HETATM 170 H UNK 0 1.984 -1.413 6.665 0.00 0.00 H+0 HETATM 171 H UNK 0 0.565 -2.392 7.079 0.00 0.00 H+0 HETATM 172 H UNK 0 1.637 -2.899 5.737 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.836 0.249 6.032 0.00 0.00 H+0 HETATM 174 H UNK 0 0.528 0.854 4.995 0.00 0.00 H+0 HETATM 175 H UNK 0 0.844 0.238 6.653 0.00 0.00 H+0 HETATM 176 H UNK 0 1.608 0.493 3.530 0.00 0.00 H+0 HETATM 177 H UNK 0 2.751 0.349 1.647 0.00 0.00 H+0 HETATM 178 H UNK 0 3.759 -2.059 -0.001 0.00 0.00 H+0 HETATM 179 H UNK 0 3.538 -4.401 1.867 0.00 0.00 H+0 HETATM 180 H UNK 0 5.068 -5.305 1.795 0.00 0.00 H+0 HETATM 181 H UNK 0 4.822 -4.059 3.139 0.00 0.00 H+0 HETATM 182 H UNK 0 6.073 -4.888 0.151 0.00 0.00 H+0 HETATM 183 H UNK 0 4.664 -4.164 -0.736 0.00 0.00 H+0 HETATM 184 H UNK 0 6.237 -3.361 -0.754 0.00 0.00 H+0 HETATM 185 H UNK 0 7.789 -3.583 0.570 0.00 0.00 H+0 HETATM 186 H UNK 0 9.799 -2.883 1.719 0.00 0.00 H+0 HETATM 187 H UNK 0 8.767 -2.791 3.139 0.00 0.00 H+0 HETATM 188 H UNK 0 7.378 -0.534 0.773 0.00 0.00 H+0 HETATM 189 H UNK 0 9.292 1.553 1.698 0.00 0.00 H+0 HETATM 190 H UNK 0 6.615 1.960 0.270 0.00 0.00 H+0 HETATM 191 H UNK 0 7.938 3.144 0.346 0.00 0.00 H+0 HETATM 192 H UNK 0 7.655 2.435 -1.831 0.00 0.00 H+0 HETATM 193 H UNK 0 9.906 2.933 -1.536 0.00 0.00 H+0 HETATM 194 H UNK 0 9.788 1.443 -2.459 0.00 0.00 H+0 HETATM 195 H UNK 0 10.288 1.305 -0.751 0.00 0.00 H+0 HETATM 196 H UNK 0 8.449 -0.429 -1.324 0.00 0.00 H+0 HETATM 197 H UNK 0 6.678 0.092 -1.426 0.00 0.00 H+0 HETATM 198 H UNK 0 7.745 0.422 -2.811 0.00 0.00 H+0 HETATM 199 H UNK 0 6.765 3.713 1.916 0.00 0.00 H+0 HETATM 200 H UNK 0 4.592 1.773 4.707 0.00 0.00 H+0 HETATM 201 H UNK 0 3.853 2.498 3.204 0.00 0.00 H+0 HETATM 202 H UNK 0 5.218 1.324 3.122 0.00 0.00 H+0 HETATM 203 H UNK 0 6.442 1.895 5.297 0.00 0.00 H+0 HETATM 204 H UNK 0 7.787 2.862 4.664 0.00 0.00 H+0 HETATM 205 H UNK 0 6.635 3.624 5.820 0.00 0.00 H+0 HETATM 206 H UNK 0 5.118 7.228 4.332 0.00 0.00 H+0 HETATM 207 H UNK 0 4.102 7.115 2.880 0.00 0.00 H+0 HETATM 208 H UNK 0 2.224 7.699 4.076 0.00 0.00 H+0 HETATM 209 H UNK 0 3.216 7.870 5.595 0.00 0.00 H+0 HETATM 210 H UNK 0 1.226 5.937 5.132 0.00 0.00 H+0 HETATM 211 H UNK 0 2.611 5.774 6.291 0.00 0.00 H+0 HETATM 212 H UNK 0 3.052 3.868 4.920 0.00 0.00 H+0 HETATM 213 H UNK 0 2.039 6.319 1.981 0.00 0.00 H+0 HETATM 214 H UNK 0 0.902 3.683 1.203 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.694 6.293 1.001 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.150 4.685 0.383 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.811 4.941 3.444 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.665 6.473 2.780 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.988 5.415 1.373 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.408 4.781 2.972 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.145 2.934 3.336 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.348 3.090 1.541 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.779 2.664 2.220 0.00 0.00 H+0 HETATM 224 H UNK 0 1.408 3.295 -0.936 0.00 0.00 H+0 HETATM 225 H UNK 0 1.649 2.456 -3.287 0.00 0.00 H+0 HETATM 226 H UNK 0 3.300 2.937 -2.772 0.00 0.00 H+0 HETATM 227 H UNK 0 2.709 3.463 -4.372 0.00 0.00 H+0 HETATM 228 H UNK 0 2.518 6.575 -2.580 0.00 0.00 H+0 HETATM 229 H UNK 0 3.805 5.345 -2.273 0.00 0.00 H+0 HETATM 230 H UNK 0 3.133 5.616 -3.958 0.00 0.00 H+0 HETATM 231 H UNK 0 0.830 3.448 -4.879 0.00 0.00 H+0 HETATM 232 H UNK 0 0.366 6.393 -5.983 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.572 5.650 -7.413 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.394 6.567 -6.145 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.576 3.771 -7.334 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.313 2.536 -5.958 0.00 0.00 H+0 HETATM 237 H UNK 0 0.055 3.191 -6.853 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.227 3.366 -5.720 0.00 0.00 H+0 HETATM 239 H UNK 0 -5.065 5.131 -5.214 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.183 4.827 -2.292 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.152 6.316 -3.366 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.652 4.734 -2.777 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.065 6.301 -2.004 0.00 0.00 H+0 HETATM 244 H UNK 0 -8.245 6.412 -5.446 0.00 0.00 H+0 HETATM 245 H UNK 0 -8.614 5.723 -3.784 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.312 3.198 -2.235 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.618 1.738 -3.092 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.182 0.015 -3.510 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.860 -0.519 -3.168 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.563 0.826 -4.935 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.067 0.135 -1.201 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.390 0.687 -1.184 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.870 2.757 0.061 0.00 0.00 H+0 HETATM 254 H UNK 0 -5.532 4.242 1.989 0.00 0.00 H+0 HETATM 255 H UNK 0 -7.194 5.042 3.365 0.00 0.00 H+0 HETATM 256 H UNK 0 -9.536 2.918 1.534 0.00 0.00 H+0 HETATM 257 H UNK 0 -8.851 1.503 -0.335 0.00 0.00 H+0 HETATM 258 H UNK 0 2.105 -0.809 -0.225 0.00 0.00 H+0 HETATM 259 H UNK 0 0.673 0.857 -0.062 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.538 -0.474 -0.088 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.114 0.215 1.494 0.00 0.00 H+0 HETATM 262 H UNK 0 0.934 -2.713 -0.562 0.00 0.00 H+0 HETATM 263 H UNK 0 1.741 -3.170 0.945 0.00 0.00 H+0 HETATM 264 H UNK 0 -0.018 -2.556 0.916 0.00 0.00 H+0 CONECT 1 2 127 128 129 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 130 CONECT 5 4 6 7 8 CONECT 6 5 131 132 133 CONECT 7 5 134 135 136 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 137 CONECT 11 10 12 14 138 CONECT 12 11 13 139 140 CONECT 13 12 141 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 142 CONECT 17 16 18 19 143 CONECT 18 17 144 145 146 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 147 CONECT 22 21 23 24 25 CONECT 23 22 148 149 150 CONECT 24 22 151 152 153 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 154 CONECT 28 27 29 30 31 CONECT 29 28 155 156 157 CONECT 30 28 158 159 160 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 161 CONECT 34 33 35 40 162 CONECT 35 34 36 163 164 CONECT 36 35 37 165 166 CONECT 37 36 38 39 CONECT 38 37 167 168 CONECT 39 37 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 169 CONECT 43 42 44 45 46 CONECT 44 43 170 171 172 CONECT 45 43 173 174 175 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 176 CONECT 49 48 50 124 177 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 178 CONECT 53 52 54 55 56 CONECT 54 53 179 180 181 CONECT 55 53 182 183 184 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 185 CONECT 59 58 60 186 187 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 188 CONECT 63 62 64 68 189 CONECT 64 63 65 190 191 CONECT 65 64 66 67 192 CONECT 66 65 193 194 195 CONECT 67 65 196 197 198 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 199 CONECT 71 70 72 73 74 CONECT 72 71 200 201 202 CONECT 73 71 203 204 205 CONECT 74 71 75 76 CONECT 75 74 CONECT 76 74 77 80 CONECT 77 76 78 206 207 CONECT 78 77 79 208 209 CONECT 79 78 80 210 211 CONECT 80 79 81 76 212 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 213 CONECT 84 83 85 89 214 CONECT 85 84 86 215 216 CONECT 86 85 87 88 217 CONECT 87 86 218 219 220 CONECT 88 86 221 222 223 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 224 CONECT 92 91 93 94 95 CONECT 93 92 225 226 227 CONECT 94 92 228 229 230 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 231 CONECT 98 97 99 100 101 CONECT 99 98 232 233 234 CONECT 100 98 235 236 237 CONECT 101 98 102 103 CONECT 102 101 CONECT 103 101 104 238 CONECT 104 103 105 110 239 CONECT 105 104 106 240 241 CONECT 106 105 107 242 243 CONECT 107 106 108 109 CONECT 108 107 244 245 CONECT 109 107 CONECT 110 104 111 112 CONECT 111 110 CONECT 112 110 113 246 CONECT 113 112 114 116 247 CONECT 114 113 115 248 249 CONECT 115 114 250 CONECT 116 113 117 251 252 CONECT 117 116 118 123 CONECT 118 117 119 253 CONECT 119 118 120 254 CONECT 120 119 121 122 CONECT 121 120 255 CONECT 122 120 123 256 CONECT 123 122 117 257 CONECT 124 49 125 126 258 CONECT 125 124 259 260 261 CONECT 126 124 262 263 264 CONECT 127 1 CONECT 128 1 CONECT 129 1 CONECT 130 4 CONECT 131 6 CONECT 132 6 CONECT 133 6 CONECT 134 7 CONECT 135 7 CONECT 136 7 CONECT 137 10 CONECT 138 11 CONECT 139 12 CONECT 140 12 CONECT 141 13 CONECT 142 16 CONECT 143 17 CONECT 144 18 CONECT 145 18 CONECT 146 18 CONECT 147 21 CONECT 148 23 CONECT 149 23 CONECT 150 23 CONECT 151 24 CONECT 152 24 CONECT 153 24 CONECT 154 27 CONECT 155 29 CONECT 156 29 CONECT 157 29 CONECT 158 30 CONECT 159 30 CONECT 160 30 CONECT 161 33 CONECT 162 34 CONECT 163 35 CONECT 164 35 CONECT 165 36 CONECT 166 36 CONECT 167 38 CONECT 168 38 CONECT 169 42 CONECT 170 44 CONECT 171 44 CONECT 172 44 CONECT 173 45 CONECT 174 45 CONECT 175 45 CONECT 176 48 CONECT 177 49 CONECT 178 52 CONECT 179 54 CONECT 180 54 CONECT 181 54 CONECT 182 55 CONECT 183 55 CONECT 184 55 CONECT 185 58 CONECT 186 59 CONECT 187 59 CONECT 188 62 CONECT 189 63 CONECT 190 64 CONECT 191 64 CONECT 192 65 CONECT 193 66 CONECT 194 66 CONECT 195 66 CONECT 196 67 CONECT 197 67 CONECT 198 67 CONECT 199 70 CONECT 200 72 CONECT 201 72 CONECT 202 72 CONECT 203 73 CONECT 204 73 CONECT 205 73 CONECT 206 77 CONECT 207 77 CONECT 208 78 CONECT 209 78 CONECT 210 79 CONECT 211 79 CONECT 212 80 CONECT 213 83 CONECT 214 84 CONECT 215 85 CONECT 216 85 CONECT 217 86 CONECT 218 87 CONECT 219 87 CONECT 220 87 CONECT 221 88 CONECT 222 88 CONECT 223 88 CONECT 224 91 CONECT 225 93 CONECT 226 93 CONECT 227 93 CONECT 228 94 CONECT 229 94 CONECT 230 94 CONECT 231 97 CONECT 232 99 CONECT 233 99 CONECT 234 99 CONECT 235 100 CONECT 236 100 CONECT 237 100 CONECT 238 103 CONECT 239 104 CONECT 240 105 CONECT 241 105 CONECT 242 106 CONECT 243 106 CONECT 244 108 CONECT 245 108 CONECT 246 112 CONECT 247 113 CONECT 248 114 CONECT 249 114 CONECT 250 115 CONECT 251 116 CONECT 252 116 CONECT 253 118 CONECT 254 119 CONECT 255 121 CONECT 256 122 CONECT 257 123 CONECT 258 124 CONECT 259 125 CONECT 260 125 CONECT 261 125 CONECT 262 126 CONECT 263 126 CONECT 264 126 MASTER 0 0 0 0 0 0 0 0 264 0 530 0 END SMILES for NP0023671 (Trichorzin PAu 4)[H]OC1=C([H])C([H])=C(C([H])=C1[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@@]([H])(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(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])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[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])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([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])([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)N([H])[H])C([H])([H])O[H] INCHI for NP0023671 (Trichorzin PAu 4)InChI=1S/C83H138N20O23/c1-42(2)36-52(64(115)99-83(23,24)75(126)103-35-25-26-55(103)66(117)90-53(37-43(3)4)65(116)98-82(21,22)74(125)102-79(15,16)70(121)91-50(31-33-56(84)108)61(112)88-48(40-104)38-47-27-29-49(107)30-28-47)89-58(110)39-86-68(119)76(9,10)100-67(118)59(44(5)6)94-72(123)78(13,14)97-63(114)51(32-34-57(85)109)92-71(122)80(17,18)101-73(124)81(19,20)96-60(111)45(7)87-62(113)54(41-105)93-69(120)77(11,12)95-46(8)106/h27-30,42-45,48,50-55,59,104-105,107H,25-26,31-41H2,1-24H3,(H2,84,108)(H2,85,109)(H,86,119)(H,87,113)(H,88,112)(H,89,110)(H,90,117)(H,91,121)(H,92,122)(H,93,120)(H,94,123)(H,95,106)(H,96,111)(H,97,114)(H,98,116)(H,99,115)(H,100,118)(H,101,124)(H,102,125)/t45-,48+,50+,51+,52-,53-,54-,55-,59+/m0/s1 3D Structure for NP0023671 (Trichorzin PAu 4) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H138N20O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1784.1340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1783.02437 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-(2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H138N20O23/c1-42(2)36-52(64(115)99-83(23,24)75(126)103-35-25-26-55(103)66(117)90-53(37-43(3)4)65(116)98-82(21,22)74(125)102-79(15,16)70(121)91-50(31-33-56(84)108)61(112)88-48(40-104)38-47-27-29-49(107)30-28-47)89-58(110)39-86-68(119)76(9,10)100-67(118)59(44(5)6)94-72(123)78(13,14)97-63(114)51(32-34-57(85)109)92-71(122)80(17,18)101-73(124)81(19,20)96-60(111)45(7)87-62(113)54(41-105)93-69(120)77(11,12)95-46(8)106/h27-30,42-45,48,50-55,59,104-105,107H,25-26,31-41H2,1-24H3,(H2,84,108)(H2,85,109)(H,86,119)(H,87,113)(H,88,112)(H,89,110)(H,90,117)(H,91,121)(H,92,122)(H,93,120)(H,94,123)(H,95,106)(H,96,111)(H,97,114)(H,98,116)(H,99,115)(H,100,118)(H,101,124)(H,102,125) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MMHGWPWSPHZCQC-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008146 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016019 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444092 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585378 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
