Showing NP-Card for Microviridin N1 (NP0012327)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:44:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012327 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Microviridin N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Microviridin N belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Microviridin N1 is found in Microcystis sp. Based on a literature review very few articles have been published on Microviridin N. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012327 (Microviridin N1)
Mrv1652307012121593D
246255 0 0 0 0 999 V2000
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130246 1 0 0 0 0
M END
3D MOL for NP0012327 (Microviridin N1)
RDKit 3D
246255 0 0 0 0 0 0 0 0999 V2000
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130246 1 0
M END
3D SDF for NP0012327 (Microviridin N1)
Mrv1652307012121593D
246255 0 0 0 0 999 V2000
-8.0472 -10.0605 -2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3738 5.0932 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2994 1.3621 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 2.0764 -4.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 2.2861 -4.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 0.0901 -4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 0.1840 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
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130246 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012327
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=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@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]5([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C88H116N18O24/c1-45(2)37-61-78(117)94-58-21-12-13-33-89-70(110)31-29-59(77(116)101-65(88(127)128)38-50-25-27-53(109)28-26-50)95-76(115)60(30-32-71(111)129-7)96-79(118)62(39-51-42-90-56-19-10-8-17-54(51)56)97-80(119)63(98-81(120)66(44-107)102-83(122)68-23-14-34-104(68)86(125)64(100-75(58)114)40-52-43-91-57-20-11-9-18-55(52)57)41-72(112)130-48(5)73(84(123)99-61)103-74(113)46(3)93-82(121)67-22-15-35-105(67)87(126)69-24-16-36-106(69)85(124)47(4)92-49(6)108/h8-11,17-20,25-28,42-43,45-48,58-69,73,90-91,107,109H,12-16,21-24,29-41,44H2,1-7H3,(H,89,110)(H,92,108)(H,93,121)(H,94,117)(H,95,115)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,114)(H,101,116)(H,102,122)(H,103,113)(H,127,128)/t46-,47+,48+,58-,59-,60+,61-,62-,63-,64-,65-,66+,67-,68-,69+,73+/m0/s1
> <INCHI_KEY>
BCGKTBJHEZXJFM-UHFFFAOYSA-N
> <FORMULA>
C88H116N18O24
> <MOLECULAR_WEIGHT>
1809.998
> <EXACT_MASS>
1808.840986687
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
246
> <JCHEM_AVERAGE_POLARIZABILITY>
189.1037675376723
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(1S,4S,7R,10S,19S,28S,31R,37R,38R,41S)-38-[(2S)-2-{[(2S)-1-[(2R)-1-[(2R)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]-31-(hydroxymethyl)-4,22-bis[(1H-indol-3-yl)methyl]-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-10-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_LOGP>
-3.6407874366666633
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49697174452637
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5562667967339303
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9583322777018255
> <JCHEM_POLAR_SURFACE_AREA>
601.17
> <JCHEM_REFRACTIVITY>
457.3681000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S,4S,7R,10S,19S,28S,31R,37R,38R,41S)-38-[(2S)-2-{[(2S)-1-[(2R)-1-[(2R)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-10-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012327 (Microviridin N1)
RDKit 3D
246255 0 0 0 0 0 0 0 0999 V2000
-8.0472 -10.0605 -2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8216 -9.0504 -1.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6961 -6.1968 -3.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8690 -5.3419 -5.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 -5.0761 -6.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2946 -4.3172 -4.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0744 -2.7413 -0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 -2.2338 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1295 -1.1587 -1.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3495 -1.1933 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 -0.6423 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -0.2335 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -0.5380 1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 -1.2137 0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6426 -2.1037 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 -0.1243 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0096 -0.6013 -0.8812 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 -0.8105 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0234 -0.5975 0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 -1.2949 -2.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3734 -2.6016 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4842 -1.5133 -1.8998 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3136 -0.9110 -2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7350 -0.1896 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7563 -0.9942 -3.0302 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0104 -2.3455 -3.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4441 -2.6379 -3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8667 -1.7237 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6153 -1.0748 -1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4842 -0.6099 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4194 -0.1380 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6210 -0.6601 0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0325 0.7396 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4259 0.9780 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7181 -0.2771 2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2614 -1.2722 1.6184 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4510 -2.6758 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9426 -3.4029 0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1248 -3.3077 3.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7273 -3.0772 3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3804 -4.7367 3.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3320 -5.4566 3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4706 -6.9241 3.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0685 -4.9318 4.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 1.0492 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3986 1.3307 -1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 1.8364 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 2.3274 1.9060 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5715 3.6853 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 3.6576 0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3738 5.0932 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 2.7654 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 2.2253 2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 1.1424 3.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 3.1302 3.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 3.5714 2.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4350 3.5353 3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 2.4429 3.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 1.3630 4.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 0.8049 4.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 1.6043 3.7334 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7213 1.1715 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7573 1.8391 2.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4200 -0.0587 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 -0.1399 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7904 -1.5544 0.3488 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2023 -1.6975 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0012327 (Microviridin N1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -8.047 -10.060 -2.917 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.822 -9.050 -1.958 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.639 -7.728 -2.403 0.00 0.00 C+0 HETATM 4 O UNK 0 -7.685 -7.495 -3.623 0.00 0.00 O+0 HETATM 5 C UNK 0 -7.397 -6.625 -1.449 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.214 -5.333 -2.205 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.953 -4.231 -1.173 0.00 0.00 C+0 HETATM 8 N UNK 0 -5.770 -4.566 -0.425 0.00 0.00 N+0 HETATM 9 C UNK 0 -4.437 -4.598 -0.865 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.738 -5.639 -0.714 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.713 -3.450 -1.531 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.788 -4.046 -2.539 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.557 -4.828 -3.569 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.696 -6.197 -3.685 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.478 -6.500 -4.753 0.00 0.00 N+0 HETATM 16 C UNK 0 -4.869 -5.342 -5.362 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.647 -5.076 -6.465 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.891 -3.787 -6.880 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.341 -2.751 -6.172 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.552 -3.035 -5.054 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.295 -4.317 -4.621 0.00 0.00 C+0 HETATM 22 N UNK 0 -3.074 -2.741 -0.449 0.00 0.00 N+0 HETATM 23 C UNK 0 -1.794 -2.234 -0.308 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.085 -2.768 0.637 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.129 -1.159 -1.094 0.00 0.00 C+0 HETATM 26 C UNK 0 0.350 -1.193 -0.804 0.00 0.00 C+0 HETATM 27 C UNK 0 0.672 -0.642 0.535 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.249 -0.234 1.311 0.00 0.00 O+0 HETATM 29 O UNK 0 1.965 -0.538 1.020 0.00 0.00 O+0 HETATM 30 C UNK 0 3.079 -1.214 0.478 0.00 0.00 C+0 HETATM 31 C UNK 0 3.643 -2.104 1.561 0.00 0.00 C+0 HETATM 32 C UNK 0 4.131 -0.124 0.166 0.00 0.00 C+0 HETATM 33 N UNK 0 5.010 -0.601 -0.881 0.00 0.00 N+0 HETATM 34 C UNK 0 6.390 -0.811 -0.804 0.00 0.00 C+0 HETATM 35 O UNK 0 7.023 -0.598 0.242 0.00 0.00 O+0 HETATM 36 C UNK 0 7.077 -1.295 -2.011 0.00 0.00 C+0 HETATM 37 C UNK 0 6.373 -2.602 -2.401 0.00 0.00 C+0 HETATM 38 N UNK 0 8.484 -1.513 -1.900 0.00 0.00 N+0 HETATM 39 C UNK 0 9.314 -0.911 -2.891 0.00 0.00 C+0 HETATM 40 O UNK 0 8.735 -0.190 -3.813 0.00 0.00 O+0 HETATM 41 C UNK 0 10.756 -0.994 -3.030 0.00 0.00 C+0 HETATM 42 C UNK 0 11.010 -2.345 -3.778 0.00 0.00 C+0 HETATM 43 C UNK 0 12.444 -2.638 -3.523 0.00 0.00 C+0 HETATM 44 C UNK 0 12.867 -1.724 -2.408 0.00 0.00 C+0 HETATM 45 N UNK 0 11.615 -1.075 -1.929 0.00 0.00 N+0 HETATM 46 C UNK 0 11.484 -0.610 -0.607 0.00 0.00 C+0 HETATM 47 O UNK 0 10.419 -0.138 -0.184 0.00 0.00 O+0 HETATM 48 C UNK 0 12.621 -0.660 0.364 0.00 0.00 C+0 HETATM 49 C UNK 0 13.033 0.740 0.760 0.00 0.00 C+0 HETATM 50 C UNK 0 12.426 0.978 2.102 0.00 0.00 C+0 HETATM 51 C UNK 0 11.718 -0.277 2.485 0.00 0.00 C+0 HETATM 52 N UNK 0 12.261 -1.272 1.618 0.00 0.00 N+0 HETATM 53 C UNK 0 12.451 -2.676 1.913 0.00 0.00 C+0 HETATM 54 O UNK 0 12.943 -3.403 0.979 0.00 0.00 O+0 HETATM 55 C UNK 0 12.125 -3.308 3.186 0.00 0.00 C+0 HETATM 56 C UNK 0 10.727 -3.077 3.658 0.00 0.00 C+0 HETATM 57 N UNK 0 12.380 -4.737 3.054 0.00 0.00 N+0 HETATM 58 C UNK 0 13.332 -5.457 3.774 0.00 0.00 C+0 HETATM 59 C UNK 0 13.471 -6.924 3.507 0.00 0.00 C+0 HETATM 60 O UNK 0 14.069 -4.932 4.623 0.00 0.00 O+0 HETATM 61 C UNK 0 3.352 1.049 -0.257 0.00 0.00 C+0 HETATM 62 O UNK 0 3.399 1.331 -1.500 0.00 0.00 O+0 HETATM 63 N UNK 0 2.586 1.836 0.623 0.00 0.00 N+0 HETATM 64 C UNK 0 2.981 2.327 1.906 0.00 0.00 C+0 HETATM 65 C UNK 0 3.571 3.685 1.759 0.00 0.00 C+0 HETATM 66 C UNK 0 4.805 3.658 0.893 0.00 0.00 C+0 HETATM 67 C UNK 0 5.374 5.093 0.754 0.00 0.00 C+0 HETATM 68 C UNK 0 5.900 2.765 1.445 0.00 0.00 C+0 HETATM 69 C UNK 0 1.913 2.225 2.949 0.00 0.00 C+0 HETATM 70 O UNK 0 1.994 1.142 3.654 0.00 0.00 O+0 HETATM 71 N UNK 0 0.894 3.130 3.230 0.00 0.00 N+0 HETATM 72 C UNK 0 -0.234 3.571 2.430 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.435 3.535 3.387 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.414 2.443 3.052 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.449 1.363 4.107 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.833 0.805 4.298 0.00 0.00 C+0 HETATM 77 N UNK 0 -4.880 1.604 3.733 0.00 0.00 N+0 HETATM 78 C UNK 0 -5.721 1.172 2.671 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.757 1.839 2.397 0.00 0.00 O+0 HETATM 80 C UNK 0 -5.420 -0.059 1.854 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.357 -0.140 0.692 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.790 -1.554 0.349 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.202 -1.698 0.858 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.146 -1.888 0.052 0.00 0.00 O+0 HETATM 85 N UNK 0 -8.468 -1.619 2.228 0.00 0.00 N+0 HETATM 86 C UNK 0 -9.830 -1.752 2.764 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.926 -3.008 3.595 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.275 -3.186 4.156 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.606 -2.717 5.418 0.00 0.00 C+0 HETATM 90 C UNK 0 -12.870 -2.893 5.923 0.00 0.00 C+0 HETATM 91 C UNK 0 -13.826 -3.543 5.172 0.00 0.00 C+0 HETATM 92 O UNK 0 -15.127 -3.755 5.628 0.00 0.00 O+0 HETATM 93 C UNK 0 -13.510 -4.015 3.916 0.00 0.00 C+0 HETATM 94 C UNK 0 -12.251 -3.840 3.412 0.00 0.00 C+0 HETATM 95 C UNK 0 -10.160 -0.530 3.514 0.00 0.00 C+0 HETATM 96 O UNK 0 -9.328 0.425 3.658 0.00 0.00 O+0 HETATM 97 O UNK 0 -11.395 -0.330 4.112 0.00 0.00 O+0 HETATM 98 N UNK 0 -6.807 -1.700 -1.086 0.00 0.00 N+0 HETATM 99 C UNK 0 -6.949 -2.902 -1.792 0.00 0.00 C+0 HETATM 100 O UNK 0 -7.086 -2.876 -3.064 0.00 0.00 O+0 HETATM 101 C UNK 0 -0.017 4.934 1.888 0.00 0.00 C+0 HETATM 102 O UNK 0 0.865 5.629 2.549 0.00 0.00 O+0 HETATM 103 N UNK 0 -0.635 5.543 0.779 0.00 0.00 N+0 HETATM 104 C UNK 0 -1.968 5.946 0.529 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.283 7.399 0.712 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.592 8.386 -0.074 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.540 8.432 -0.938 0.00 0.00 C+0 HETATM 108 N UNK 0 -0.296 9.665 -1.415 0.00 0.00 N+0 HETATM 109 C UNK 0 -1.196 10.460 -0.863 0.00 0.00 C+0 HETATM 110 C UNK 0 -1.371 11.841 -1.030 0.00 0.00 C+0 HETATM 111 C UNK 0 -2.387 12.480 -0.343 0.00 0.00 C+0 HETATM 112 C UNK 0 -3.213 11.767 0.491 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.015 10.403 0.633 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.015 9.732 -0.032 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.732 5.295 -0.553 0.00 0.00 C+0 HETATM 116 O UNK 0 -3.565 4.342 -0.177 0.00 0.00 O+0 HETATM 117 N UNK 0 -2.780 5.467 -1.948 0.00 0.00 N+0 HETATM 118 C UNK 0 -3.830 6.029 -2.841 0.00 0.00 C+0 HETATM 119 C UNK 0 -2.944 7.089 -3.517 0.00 0.00 C+0 HETATM 120 C UNK 0 -1.629 6.358 -3.745 0.00 0.00 C+0 HETATM 121 C UNK 0 -1.823 5.088 -2.968 0.00 0.00 C+0 HETATM 122 C UNK 0 -0.568 4.504 -2.479 0.00 0.00 C+0 HETATM 123 O UNK 0 0.469 5.253 -2.652 0.00 0.00 O+0 HETATM 124 N UNK 0 -0.417 3.262 -1.873 0.00 0.00 N+0 HETATM 125 C UNK 0 -0.627 1.935 -2.355 0.00 0.00 C+0 HETATM 126 C UNK 0 -0.659 1.794 -3.854 0.00 0.00 C+0 HETATM 127 O UNK 0 -0.850 0.421 -4.159 0.00 0.00 O+0 HETATM 128 C UNK 0 -1.772 1.251 -1.694 0.00 0.00 C+0 HETATM 129 O UNK 0 -2.911 1.809 -1.911 0.00 0.00 O+0 HETATM 130 N UNK 0 -1.746 0.121 -0.894 0.00 0.00 N+0 HETATM 131 H UNK 0 -8.470 -9.592 -3.832 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.089 -10.584 -3.196 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.802 -10.783 -2.523 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.481 -6.826 -0.841 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.259 -6.533 -0.759 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.328 -5.435 -2.836 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.078 -5.063 -2.813 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.843 -4.255 -0.496 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.931 -4.830 0.607 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.426 -2.745 -2.000 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.321 -3.223 -3.125 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.062 -4.750 -2.119 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.265 -6.956 -3.046 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.751 -7.456 -5.075 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.088 -5.887 -7.025 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.506 -3.559 -7.746 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.504 -1.729 -6.452 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.103 -2.219 -4.495 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.735 -2.601 0.399 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.219 -1.424 -2.164 0.00 0.00 H+0 HETATM 151 H UNK 0 0.993 -0.853 -1.611 0.00 0.00 H+0 HETATM 152 H UNK 0 0.588 -2.301 -0.710 0.00 0.00 H+0 HETATM 153 H UNK 0 2.825 -1.765 -0.445 0.00 0.00 H+0 HETATM 154 H UNK 0 2.897 -2.899 1.746 0.00 0.00 H+0 HETATM 155 H UNK 0 3.708 -1.489 2.481 0.00 0.00 H+0 HETATM 156 H UNK 0 4.638 -2.510 1.292 0.00 0.00 H+0 HETATM 157 H UNK 0 4.710 0.019 1.081 0.00 0.00 H+0 HETATM 158 H UNK 0 4.512 -0.808 -1.798 0.00 0.00 H+0 HETATM 159 H UNK 0 6.901 -0.535 -2.820 0.00 0.00 H+0 HETATM 160 H UNK 0 7.064 -3.458 -2.351 0.00 0.00 H+0 HETATM 161 H UNK 0 5.478 -2.782 -1.776 0.00 0.00 H+0 HETATM 162 H UNK 0 5.981 -2.445 -3.435 0.00 0.00 H+0 HETATM 163 H UNK 0 8.933 -2.088 -1.165 0.00 0.00 H+0 HETATM 164 H UNK 0 11.154 -0.170 -3.723 0.00 0.00 H+0 HETATM 165 H UNK 0 10.805 -2.143 -4.827 0.00 0.00 H+0 HETATM 166 H UNK 0 10.371 -3.127 -3.338 0.00 0.00 H+0 HETATM 167 H UNK 0 12.629 -3.696 -3.225 0.00 0.00 H+0 HETATM 168 H UNK 0 13.082 -2.424 -4.412 0.00 0.00 H+0 HETATM 169 H UNK 0 13.317 -2.330 -1.619 0.00 0.00 H+0 HETATM 170 H UNK 0 13.552 -0.923 -2.745 0.00 0.00 H+0 HETATM 171 H UNK 0 13.448 -1.198 -0.122 0.00 0.00 H+0 HETATM 172 H UNK 0 12.681 1.465 -0.011 0.00 0.00 H+0 HETATM 173 H UNK 0 14.145 0.800 0.825 0.00 0.00 H+0 HETATM 174 H UNK 0 13.165 1.227 2.891 0.00 0.00 H+0 HETATM 175 H UNK 0 11.674 1.799 2.029 0.00 0.00 H+0 HETATM 176 H UNK 0 11.981 -0.589 3.541 0.00 0.00 H+0 HETATM 177 H UNK 0 10.614 -0.219 2.376 0.00 0.00 H+0 HETATM 178 H UNK 0 12.836 -2.938 3.974 0.00 0.00 H+0 HETATM 179 H UNK 0 10.123 -2.710 2.812 0.00 0.00 H+0 HETATM 180 H UNK 0 10.677 -2.352 4.502 0.00 0.00 H+0 HETATM 181 H UNK 0 10.249 -4.034 3.990 0.00 0.00 H+0 HETATM 182 H UNK 0 11.773 -5.229 2.346 0.00 0.00 H+0 HETATM 183 H UNK 0 14.145 -7.088 2.653 0.00 0.00 H+0 HETATM 184 H UNK 0 13.899 -7.402 4.401 0.00 0.00 H+0 HETATM 185 H UNK 0 12.480 -7.347 3.209 0.00 0.00 H+0 HETATM 186 H UNK 0 1.602 2.108 0.310 0.00 0.00 H+0 HETATM 187 H UNK 0 3.855 1.657 2.208 0.00 0.00 H+0 HETATM 188 H UNK 0 2.858 4.400 1.283 0.00 0.00 H+0 HETATM 189 H UNK 0 3.886 4.033 2.769 0.00 0.00 H+0 HETATM 190 H UNK 0 4.609 3.345 -0.143 0.00 0.00 H+0 HETATM 191 H UNK 0 4.657 5.621 0.107 0.00 0.00 H+0 HETATM 192 H UNK 0 5.471 5.500 1.763 0.00 0.00 H+0 HETATM 193 H UNK 0 6.362 4.949 0.256 0.00 0.00 H+0 HETATM 194 H UNK 0 6.853 3.351 1.488 0.00 0.00 H+0 HETATM 195 H UNK 0 5.692 2.353 2.440 0.00 0.00 H+0 HETATM 196 H UNK 0 6.117 1.918 0.763 0.00 0.00 H+0 HETATM 197 H UNK 0 0.902 3.606 4.202 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.512 2.819 1.633 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.908 4.531 3.506 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.098 3.300 4.443 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.409 2.915 2.926 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.136 2.045 2.054 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.759 0.560 3.768 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.108 1.805 5.068 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.860 -0.213 3.821 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.009 0.681 5.407 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.036 2.564 4.130 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.371 0.069 1.461 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.424 -0.948 2.491 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.236 0.493 0.857 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.842 0.299 -0.217 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.128 -2.296 0.803 0.00 0.00 H+0 HETATM 213 H UNK 0 -7.712 -1.463 2.903 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.563 -1.879 1.931 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.202 -2.979 4.435 0.00 0.00 H+0 HETATM 216 H UNK 0 -9.708 -3.886 2.929 0.00 0.00 H+0 HETATM 217 H UNK 0 -10.859 -2.208 6.019 0.00 0.00 H+0 HETATM 218 H UNK 0 -13.141 -2.526 6.919 0.00 0.00 H+0 HETATM 219 H UNK 0 -15.841 -3.079 5.452 0.00 0.00 H+0 HETATM 220 H UNK 0 -14.257 -4.538 3.308 0.00 0.00 H+0 HETATM 221 H UNK 0 -12.003 -4.213 2.410 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.470 0.209 4.962 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.702 -0.823 -1.676 0.00 0.00 H+0 HETATM 224 H UNK 0 0.055 5.757 -0.016 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.533 5.545 1.493 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.159 7.711 1.800 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.410 7.470 0.600 0.00 0.00 H+0 HETATM 228 H UNK 0 0.057 7.585 -1.237 0.00 0.00 H+0 HETATM 229 H UNK 0 0.444 9.947 -2.086 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.719 12.392 -1.698 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.539 13.553 -0.461 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.019 12.255 1.049 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.683 9.852 1.303 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.996 5.246 -3.613 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.703 6.411 -2.372 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.401 7.435 -4.466 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.854 7.959 -2.848 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.495 6.149 -4.846 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.809 6.963 -3.351 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.359 4.402 -3.673 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.073 3.302 -0.849 0.00 0.00 H+0 HETATM 242 H UNK 0 0.299 1.362 -2.047 0.00 0.00 H+0 HETATM 243 H UNK 0 0.298 2.076 -4.286 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.539 2.286 -4.300 0.00 0.00 H+0 HETATM 245 H UNK 0 -0.124 0.090 -4.755 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.275 0.184 0.039 0.00 0.00 H+0 CONECT 1 2 131 132 133 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 134 135 CONECT 6 5 7 136 137 CONECT 7 6 8 99 138 CONECT 8 7 9 139 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 22 140 CONECT 12 11 13 141 142 CONECT 13 12 14 21 CONECT 14 13 15 143 CONECT 15 14 16 144 CONECT 16 15 17 21 CONECT 17 16 18 145 CONECT 18 17 19 146 CONECT 19 18 20 147 CONECT 20 19 21 148 CONECT 21 20 13 16 CONECT 22 11 23 149 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 130 150 CONECT 26 25 27 151 152 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 32 153 CONECT 31 30 154 155 156 CONECT 32 30 33 61 157 CONECT 33 32 34 158 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 159 CONECT 37 36 160 161 162 CONECT 38 36 39 163 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 45 164 CONECT 42 41 43 165 166 CONECT 43 42 44 167 168 CONECT 44 43 45 169 170 CONECT 45 44 46 41 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 171 CONECT 49 48 50 172 173 CONECT 50 49 51 174 175 CONECT 51 50 52 176 177 CONECT 52 51 53 48 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 178 CONECT 56 55 179 180 181 CONECT 57 55 58 182 CONECT 58 57 59 60 CONECT 59 58 183 184 185 CONECT 60 58 CONECT 61 32 62 63 CONECT 62 61 CONECT 63 61 64 186 CONECT 64 63 65 69 187 CONECT 65 64 66 188 189 CONECT 66 65 67 68 190 CONECT 67 66 191 192 193 CONECT 68 66 194 195 196 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 197 CONECT 72 71 73 101 198 CONECT 73 72 74 199 200 CONECT 74 73 75 201 202 CONECT 75 74 76 203 204 CONECT 76 75 77 205 206 CONECT 77 76 78 207 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 208 209 CONECT 81 80 82 210 211 CONECT 82 81 83 98 212 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 213 CONECT 86 85 87 95 214 CONECT 87 86 88 215 216 CONECT 88 87 89 94 CONECT 89 88 90 217 CONECT 90 89 91 218 CONECT 91 90 92 93 CONECT 92 91 219 CONECT 93 91 94 220 CONECT 94 93 88 221 CONECT 95 86 96 97 CONECT 96 95 CONECT 97 95 222 CONECT 98 82 99 223 CONECT 99 98 100 7 CONECT 100 99 CONECT 101 72 102 103 CONECT 102 101 CONECT 103 101 104 224 CONECT 104 103 105 115 225 CONECT 105 104 106 226 227 CONECT 106 105 107 114 CONECT 107 106 108 228 CONECT 108 107 109 229 CONECT 109 108 110 114 CONECT 110 109 111 230 CONECT 111 110 112 231 CONECT 112 111 113 232 CONECT 113 112 114 233 CONECT 114 113 106 109 CONECT 115 104 116 117 CONECT 116 115 CONECT 117 115 118 121 CONECT 118 117 119 234 235 CONECT 119 118 120 236 237 CONECT 120 119 121 238 239 CONECT 121 120 122 117 240 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 125 241 CONECT 125 124 126 128 242 CONECT 126 125 127 243 244 CONECT 127 126 245 CONECT 128 125 129 130 CONECT 129 128 CONECT 130 128 25 246 CONECT 131 1 CONECT 132 1 CONECT 133 1 CONECT 134 5 CONECT 135 5 CONECT 136 6 CONECT 137 6 CONECT 138 7 CONECT 139 8 CONECT 140 11 CONECT 141 12 CONECT 142 12 CONECT 143 14 CONECT 144 15 CONECT 145 17 CONECT 146 18 CONECT 147 19 CONECT 148 20 CONECT 149 22 CONECT 150 25 CONECT 151 26 CONECT 152 26 CONECT 153 30 CONECT 154 31 CONECT 155 31 CONECT 156 31 CONECT 157 32 CONECT 158 33 CONECT 159 36 CONECT 160 37 CONECT 161 37 CONECT 162 37 CONECT 163 38 CONECT 164 41 CONECT 165 42 CONECT 166 42 CONECT 167 43 CONECT 168 43 CONECT 169 44 CONECT 170 44 CONECT 171 48 CONECT 172 49 CONECT 173 49 CONECT 174 50 CONECT 175 50 CONECT 176 51 CONECT 177 51 CONECT 178 55 CONECT 179 56 CONECT 180 56 CONECT 181 56 CONECT 182 57 CONECT 183 59 CONECT 184 59 CONECT 185 59 CONECT 186 63 CONECT 187 64 CONECT 188 65 CONECT 189 65 CONECT 190 66 CONECT 191 67 CONECT 192 67 CONECT 193 67 CONECT 194 68 CONECT 195 68 CONECT 196 68 CONECT 197 71 CONECT 198 72 CONECT 199 73 CONECT 200 73 CONECT 201 74 CONECT 202 74 CONECT 203 75 CONECT 204 75 CONECT 205 76 CONECT 206 76 CONECT 207 77 CONECT 208 80 CONECT 209 80 CONECT 210 81 CONECT 211 81 CONECT 212 82 CONECT 213 85 CONECT 214 86 CONECT 215 87 CONECT 216 87 CONECT 217 89 CONECT 218 90 CONECT 219 92 CONECT 220 93 CONECT 221 94 CONECT 222 97 CONECT 223 98 CONECT 224 103 CONECT 225 104 CONECT 226 105 CONECT 227 105 CONECT 228 107 CONECT 229 108 CONECT 230 110 CONECT 231 111 CONECT 232 112 CONECT 233 113 CONECT 234 118 CONECT 235 118 CONECT 236 119 CONECT 237 119 CONECT 238 120 CONECT 239 120 CONECT 240 121 CONECT 241 124 CONECT 242 125 CONECT 243 126 CONECT 244 126 CONECT 245 127 CONECT 246 130 MASTER 0 0 0 0 0 0 0 0 246 0 510 0 END SMILES for NP0012327 (Microviridin N1)[H]OC(=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@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@]5([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0012327 (Microviridin N1)InChI=1S/C88H116N18O24/c1-45(2)37-61-78(117)94-58-21-12-13-33-89-70(110)31-29-59(77(116)101-65(88(127)128)38-50-25-27-53(109)28-26-50)95-76(115)60(30-32-71(111)129-7)96-79(118)62(39-51-42-90-56-19-10-8-17-54(51)56)97-80(119)63(98-81(120)66(44-107)102-83(122)68-23-14-34-104(68)86(125)64(100-75(58)114)40-52-43-91-57-20-11-9-18-55(52)57)41-72(112)130-48(5)73(84(123)99-61)103-74(113)46(3)93-82(121)67-22-15-35-105(67)87(126)69-24-16-36-106(69)85(124)47(4)92-49(6)108/h8-11,17-20,25-28,42-43,45-48,58-69,73,90-91,107,109H,12-16,21-24,29-41,44H2,1-7H3,(H,89,110)(H,92,108)(H,93,121)(H,94,117)(H,95,115)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,114)(H,101,116)(H,102,122)(H,103,113)(H,127,128)/t46-,47+,48+,58-,59-,60+,61-,62-,63-,64-,65-,66+,67-,68-,69+,73+/m0/s1 3D Structure for NP0012327 (Microviridin N1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C88H116N18O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1809.9980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1808.84099 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(1S,4S,7R,10S,19S,28S,31R,37R,38R,41S)-38-[(2S)-2-{[(2S)-1-[(2R)-1-[(2R)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]-31-(hydroxymethyl)-4,22-bis[(1H-indol-3-yl)methyl]-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-10-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(1S,4S,7R,10S,19S,28S,31R,37R,38R,41S)-38-[(2S)-2-{[(2S)-1-[(2R)-1-[(2R)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-10-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)CCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CC(=O)OC(C)C(NC(=O)C(C)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)CCC(NC1=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(=O)NC(CC1=CNC3=CC=CC=C13)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H116N18O24/c1-45(2)37-61-78(117)94-58-21-12-13-33-89-70(110)31-29-59(77(116)101-65(88(127)128)38-50-25-27-53(109)28-26-50)95-76(115)60(30-32-71(111)129-7)96-79(118)62(39-51-42-90-56-19-10-8-17-54(51)56)97-80(119)63(98-81(120)66(44-107)102-83(122)68-23-14-34-104(68)86(125)64(100-75(58)114)40-52-43-91-57-20-11-9-18-55(52)57)41-72(112)130-48(5)73(84(123)99-61)103-74(113)46(3)93-82(121)67-22-15-35-105(67)87(126)69-24-16-36-106(69)85(124)47(4)92-49(6)108/h8-11,17-20,25-28,42-43,45-48,58-69,73,90-91,107,109H,12-16,21-24,29-41,44H2,1-7H3,(H,89,110)(H,92,108)(H,93,121)(H,94,117)(H,95,115)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,114)(H,101,116)(H,102,122)(H,103,113)(H,127,128) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BCGKTBJHEZXJFM-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028884 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34503841 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60159565 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
