Showing NP-Card for Tolybyssidin A (NP0003718)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:53:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003718 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolybyssidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S)-1-[(3R,6R,9R,12S,15R,18S,21Z,24R,27S,30S,33R,36S,41aS)-18-benzyl-12,15-bis(butan-2-yl)-3-(3-carbamimidamidopropyl)-21-ethylidene-1,4,7,10,13,16,19,22,25,28,31,34-dodecahydroxy-9-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-6-(2-methylpropyl)-37-oxo-24,33,36-tris(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,30H,33H,36H,37H,39H,40H,41H,41aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-27-yl]ethyl acetate belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Tolybyssidin A is found in Tolypothrix and Tolypothrix byssoidea. Based on a literature review very few articles have been published on (1S)-1-[(3R,6R,9R,12S,15R,18S,21Z,24R,27S,30S,33R,36S,41aS)-18-benzyl-12,15-bis(butan-2-yl)-3-(3-carbamimidamidopropyl)-21-ethylidene-1,4,7,10,13,16,19,22,25,28,31,34-dodecahydroxy-9-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-6-(2-methylpropyl)-37-oxo-24,33,36-tris(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,30H,33H,36H,37H,39H,40H,41H,41aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-27-yl]ethyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003718 (Tolybyssidin A)
Mrv1652307012117473D
220222 0 0 0 0 999 V2000
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30139 1 0 0 0 0
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34141 1 6 0 0 0
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101218 1 0 0 0 0
101219 1 0 0 0 0
102220 1 0 0 0 0
M END
3D MOL for NP0003718 (Tolybyssidin A)
RDKit 3D
220222 0 0 0 0 0 0 0 0999 V2000
-3.9072 3.1673 3.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
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14117 1 0
15118 1 0
18119 1 6
19120 1 1
20121 1 0
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74187 1 6
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100215 1 0
100216 1 0
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101218 1 0
101219 1 0
102220 1 0
M END
3D SDF for NP0003718 (Tolybyssidin A)
Mrv1652307012117473D
220222 0 0 0 0 999 V2000
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29135 1 0 0 0 0
29136 1 0 0 0 0
30137 1 0 0 0 0
30138 1 0 0 0 0
30139 1 0 0 0 0
31140 1 0 0 0 0
34141 1 6 0 0 0
35142 1 1 0 0 0
36143 1 0 0 0 0
36144 1 0 0 0 0
36145 1 0 0 0 0
37146 1 0 0 0 0
38147 1 0 0 0 0
41148 1 6 0 0 0
42149 1 0 0 0 0
42150 1 0 0 0 0
43151 1 1 0 0 0
44152 1 0 0 0 0
44153 1 0 0 0 0
44154 1 0 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 0 0 0 0
49159 1 6 0 0 0
50160 1 0 0 0 0
50161 1 0 0 0 0
51162 1 0 0 0 0
51163 1 0 0 0 0
52164 1 0 0 0 0
52165 1 0 0 0 0
55166 1 0 0 0 0
55167 1 0 0 0 0
56168 1 0 0 0 0
56169 1 0 0 0 0
57170 1 0 0 0 0
60171 1 1 0 0 0
61172 1 0 0 0 0
61173 1 0 0 0 0
62174 1 0 0 0 0
62175 1 0 0 0 0
63176 1 0 0 0 0
63177 1 0 0 0 0
67178 1 1 0 0 0
68179 1 6 0 0 0
69180 1 0 0 0 0
69181 1 0 0 0 0
69182 1 0 0 0 0
70183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
71186 1 0 0 0 0
74187 1 6 0 0 0
75188 1 6 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
76191 1 0 0 0 0
77192 1 0 0 0 0
77193 1 0 0 0 0
77194 1 0 0 0 0
78195 1 0 0 0 0
81196 1 1 0 0 0
82197 1 1 0 0 0
83198 1 0 0 0 0
83199 1 0 0 0 0
83200 1 0 0 0 0
84201 1 0 0 0 0
85202 1 0 0 0 0
88203 1 1 0 0 0
89204 1 1 0 0 0
90205 1 0 0 0 0
90206 1 0 0 0 0
90207 1 0 0 0 0
93208 1 0 0 0 0
93209 1 0 0 0 0
93210 1 0 0 0 0
95211 1 0 0 0 0
98212 1 6 0 0 0
99213 1 6 0 0 0
100214 1 0 0 0 0
100215 1 0 0 0 0
100216 1 0 0 0 0
101217 1 0 0 0 0
101218 1 0 0 0 0
101219 1 0 0 0 0
102220 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003718
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38-,39+,40+,41-,42-,46+,47+,48-,49-,50+,51+,52-,53+,54-,55+,56-,57-/m0/s1
> <INCHI_KEY>
ZWXCBGUTACBDRV-VZVGHHAHSA-N
> <FORMULA>
C71H116N16O17
> <MOLECULAR_WEIGHT>
1465.804
> <EXACT_MASS>
1464.870436339
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
220
> <JCHEM_AVERAGE_POLARIZABILITY>
157.53030958357851
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S)-1-[(3R,6R,9R,12S,15R,18S,21Z,24R,27S,30S,33R,36S,41aS)-18-benzyl-12-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-3-{3-[(diaminomethylidene)amino]propyl}-21-ethylidene-9-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-24,33,36-tris(propan-2-yl)-tetracontahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-27-yl]ethyl acetate
> <JCHEM_LOGP>
-0.8654519753899312
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.730156019065229
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.69535903376773
> <JCHEM_PKA_STRONGEST_BASIC>
11.371969230480222
> <JCHEM_POLAR_SURFACE_AREA>
500.66999999999985
> <JCHEM_REFRACTIVITY>
381.2924
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(3R,6R,9R,12S,15R,18S,21Z,24R,27S,30S,33R,36S,41aS)-18-benzyl-12-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-3-{3-[(diaminomethylidene)amino]propyl}-21-ethylidene-9-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-24,33,36-triisopropyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-hexacosahydro-2H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-27-yl]ethyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003718 (Tolybyssidin A)
RDKit 3D
220222 0 0 0 0 0 0 0 0999 V2000
-3.9072 3.1673 3.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0440 2.8590 3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 2.7713 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 3.0051 1.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 3.6234 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 2.9822 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 4.8898 -0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6681 4.6344 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1129 5.9240 -2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 6.4704 -3.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 7.6838 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 8.3590 -3.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6239 7.8175 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 6.6170 -1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 5.5029 -1.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 6.6721 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 7.4776 -1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 7.1601 0.2892 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3406 7.5452 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6635 8.0901 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 8.5517 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 9.8612 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 6.1352 0.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 5.5269 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 4.2299 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 6.0673 0.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0579 7.5583 -0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4917 7.9009 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 8.3072 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 9.7958 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 5.3645 -1.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 4.8710 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 5.4479 -2.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 3.8098 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7044 3.8601 0.8115 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4525 5.0517 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 3.5410 1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 2.4923 -1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 1.4580 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 1.0947 -2.9214 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1546 0.6273 -1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3883 1.4285 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5453 0.6958 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0321 -0.4080 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7225 1.6535 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6054 -0.0183 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 -1.3327 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9951 -1.6248 0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1404 -2.5606 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1959 -2.9919 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1345 -4.0486 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 -5.4059 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2118 -6.1367 2.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3616 -6.2642 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6546 -5.7244 0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 -6.9423 2.3541 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 -3.3827 -0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 -4.3481 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 -3.9483 -1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -5.8018 -0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7825 -6.5865 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1686 -6.9649 -2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -7.5213 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 -6.4083 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 -5.9534 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -5.7704 -2.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 -5.6585 0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0861 -6.8904 0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3264 -7.6807 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 -6.6218 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -4.6874 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 -4.6342 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 -3.9565 1.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -5.1376 -0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1652 -5.3980 -1.8544 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8032 -4.1758 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 -6.6805 -2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7494 -6.2889 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 -6.3485 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 -6.8236 2.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2517 -5.9557 0.8896 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0654 -7.2666 0.9013 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6043 -8.1929 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4186 -6.9568 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 -5.3385 -0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -3.9688 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -3.5970 -1.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8067 -2.9331 0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1497 -2.7372 1.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2349 -2.3724 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2224 -1.9563 2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6177 -2.4805 3.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7041 -1.6490 4.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -3.7040 3.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 -1.8106 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -0.4531 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 0.0818 1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 0.6524 -0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7510 0.3651 -2.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6134 -0.2860 -2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 -0.1707 -2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3494 1.5926 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 2.4596 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1637 3.1157 1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 3.8257 3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 2.1967 4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 3.7652 4.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0238 2.7033 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 2.6368 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 5.5728 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 4.0445 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 4.0637 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5969 5.9569 -3.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 8.0975 -4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2764 9.3117 -3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4737 8.3593 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7193 6.1916 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1862 4.8953 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 8.1108 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8606 6.6222 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 7.4319 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 9.1148 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 8.2326 3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0776 8.7034 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8759 8.0880 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 9.7440 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 10.4260 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 10.4534 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 5.7915 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 6.0199 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 7.8862 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 8.9205 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 7.9739 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 7.1993 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 7.9939 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 8.1012 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 10.2251 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 10.3119 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8537 10.0589 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7920 5.2267 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 3.9917 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 2.9768 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 4.7872 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8251 5.6101 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 5.6649 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 2.6728 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 2.3369 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 -0.1905 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2015 2.3971 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8142 1.8269 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 0.3300 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9505 -0.0867 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3302 -0.7450 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3284 -1.3170 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1182 2.0130 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4749 2.5034 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5754 1.1169 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 0.6627 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1680 -2.1743 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 -2.0581 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 -3.1482 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 -4.1914 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2157 -3.6764 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 -5.9496 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -5.3899 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3431 -4.9865 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0966 -6.1447 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5091 -7.9770 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1992 -6.3911 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 -3.1085 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -6.0160 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6422 -5.9392 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1022 -7.4523 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 -6.0902 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 -7.7931 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -7.6543 -3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 -8.4256 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -5.1583 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -7.5300 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -8.0852 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 -7.1051 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -8.5984 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 -6.9171 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -5.6207 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -7.3389 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003718 (Tolybyssidin A)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 -3.907 3.167 3.969 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.044 2.859 3.075 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.938 2.771 1.723 0.00 0.00 C+0 HETATM 4 N UNK 0 -3.622 3.005 1.218 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.217 3.623 0.032 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.322 2.982 -0.640 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.650 4.890 -0.568 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.668 4.634 -1.704 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.113 5.924 -2.302 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.449 6.470 -3.380 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.868 7.684 -3.941 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.952 8.359 -3.429 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.624 7.817 -2.350 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.196 6.617 -1.808 0.00 0.00 C+0 HETATM 15 N UNK 0 -2.513 5.503 -1.244 0.00 0.00 N+0 HETATM 16 C UNK 0 -1.841 6.672 -0.985 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.708 7.478 -1.984 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.233 7.160 0.289 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.341 7.545 1.283 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.664 8.090 2.516 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.292 8.552 0.748 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.703 9.861 0.356 0.00 0.00 C+0 HETATM 23 N UNK 0 -0.432 6.135 0.921 0.00 0.00 N+0 HETATM 24 C UNK 0 0.751 5.527 0.505 0.00 0.00 C+0 HETATM 25 O UNK 0 0.724 4.230 0.447 0.00 0.00 O+0 HETATM 26 C UNK 0 2.060 6.067 0.107 0.00 0.00 C+0 HETATM 27 C UNK 0 2.058 7.558 -0.202 0.00 0.00 C+0 HETATM 28 C UNK 0 3.492 7.901 -0.646 0.00 0.00 C+0 HETATM 29 C UNK 0 1.941 8.307 1.137 0.00 0.00 C+0 HETATM 30 C UNK 0 1.926 9.796 0.896 0.00 0.00 C+0 HETATM 31 N UNK 0 2.572 5.364 -1.041 0.00 0.00 N+0 HETATM 32 C UNK 0 3.843 4.871 -1.333 0.00 0.00 C+0 HETATM 33 O UNK 0 4.409 5.448 -2.351 0.00 0.00 O+0 HETATM 34 C UNK 0 4.647 3.810 -0.691 0.00 0.00 C+0 HETATM 35 C UNK 0 4.704 3.860 0.812 0.00 0.00 C+0 HETATM 36 C UNK 0 5.452 5.052 1.282 0.00 0.00 C+0 HETATM 37 O UNK 0 3.546 3.541 1.464 0.00 0.00 O+0 HETATM 38 N UNK 0 4.324 2.492 -1.208 0.00 0.00 N+0 HETATM 39 C UNK 0 5.072 1.458 -1.694 0.00 0.00 C+0 HETATM 40 O UNK 0 4.838 1.095 -2.921 0.00 0.00 O+0 HETATM 41 C UNK 0 6.155 0.627 -1.050 0.00 0.00 C+0 HETATM 42 C UNK 0 7.388 1.429 -0.794 0.00 0.00 C+0 HETATM 43 C UNK 0 8.545 0.696 -0.182 0.00 0.00 C+0 HETATM 44 C UNK 0 9.032 -0.408 -1.077 0.00 0.00 C+0 HETATM 45 C UNK 0 9.723 1.654 0.008 0.00 0.00 C+0 HETATM 46 N UNK 0 5.605 -0.018 0.137 0.00 0.00 N+0 HETATM 47 C UNK 0 5.191 -1.333 0.317 0.00 0.00 C+0 HETATM 48 O UNK 0 3.995 -1.625 0.511 0.00 0.00 O+0 HETATM 49 C UNK 0 6.140 -2.561 0.304 0.00 0.00 C+0 HETATM 50 C UNK 0 6.196 -2.992 1.700 0.00 0.00 C+0 HETATM 51 C UNK 0 7.135 -4.049 2.106 0.00 0.00 C+0 HETATM 52 C UNK 0 7.099 -5.406 1.546 0.00 0.00 C+0 HETATM 53 N UNK 0 8.212 -6.137 2.241 0.00 0.00 N+0 HETATM 54 C UNK 0 9.362 -6.264 1.710 0.00 0.00 C+0 HETATM 55 N UNK 0 9.655 -5.724 0.428 0.00 0.00 N+0 HETATM 56 N UNK 0 10.437 -6.942 2.354 0.00 0.00 N+0 HETATM 57 N UNK 0 5.682 -3.383 -0.766 0.00 0.00 N+0 HETATM 58 C UNK 0 4.736 -4.348 -1.028 0.00 0.00 C+0 HETATM 59 O UNK 0 3.656 -3.948 -1.674 0.00 0.00 O+0 HETATM 60 C UNK 0 4.641 -5.802 -0.746 0.00 0.00 C+0 HETATM 61 C UNK 0 5.782 -6.587 -1.372 0.00 0.00 C+0 HETATM 62 C UNK 0 5.169 -6.965 -2.734 0.00 0.00 C+0 HETATM 63 C UNK 0 3.865 -7.521 -2.236 0.00 0.00 C+0 HETATM 64 N UNK 0 3.435 -6.408 -1.353 0.00 0.00 N+0 HETATM 65 C UNK 0 2.124 -5.953 -1.112 0.00 0.00 C+0 HETATM 66 O UNK 0 1.422 -5.770 -2.173 0.00 0.00 O+0 HETATM 67 C UNK 0 1.446 -5.659 0.155 0.00 0.00 C+0 HETATM 68 C UNK 0 1.086 -6.890 0.889 0.00 0.00 C+0 HETATM 69 C UNK 0 2.326 -7.681 1.212 0.00 0.00 C+0 HETATM 70 C UNK 0 0.318 -6.622 2.171 0.00 0.00 C+0 HETATM 71 N UNK 0 0.375 -4.687 -0.021 0.00 0.00 N+0 HETATM 72 C UNK 0 -0.958 -4.634 0.242 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.272 -3.957 1.339 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.193 -5.138 -0.384 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.165 -5.398 -1.854 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.803 -4.176 -2.635 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.585 -6.681 -2.312 0.00 0.00 C+0 HETATM 78 N UNK 0 -2.749 -6.289 0.316 0.00 0.00 N+0 HETATM 79 C UNK 0 -3.860 -6.348 1.143 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.661 -6.824 2.329 0.00 0.00 O+0 HETATM 81 C UNK 0 -5.252 -5.956 0.890 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.065 -7.267 0.901 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.604 -8.193 -0.172 0.00 0.00 C+0 HETATM 84 O UNK 0 -7.419 -6.957 0.754 0.00 0.00 O+0 HETATM 85 N UNK 0 -5.516 -5.338 -0.366 0.00 0.00 N+0 HETATM 86 C UNK 0 -5.823 -3.969 -0.573 0.00 0.00 C+0 HETATM 87 O UNK 0 -6.123 -3.597 -1.723 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.807 -2.933 0.514 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.150 -2.737 1.072 0.00 0.00 C+0 HETATM 90 C UNK 0 -8.235 -2.372 0.103 0.00 0.00 C+0 HETATM 91 O UNK 0 -7.222 -1.956 2.217 0.00 0.00 O+0 HETATM 92 C UNK 0 -7.618 -2.481 3.424 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.704 -1.649 4.659 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.937 -3.704 3.572 0.00 0.00 O+0 HETATM 95 N UNK 0 -4.993 -1.811 0.149 0.00 0.00 N+0 HETATM 96 C UNK 0 -5.027 -0.453 0.171 0.00 0.00 C+0 HETATM 97 O UNK 0 -4.592 0.082 1.309 0.00 0.00 O+0 HETATM 98 C UNK 0 -5.409 0.652 -0.724 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.751 0.365 -2.140 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.613 -0.286 -2.891 0.00 0.00 C+0 HETATM 101 C UNK 0 -7.101 -0.171 -2.437 0.00 0.00 C+0 HETATM 102 N UNK 0 -6.349 1.593 -0.120 0.00 0.00 N+0 HETATM 103 C UNK 0 -6.119 2.460 0.954 0.00 0.00 C+0 HETATM 104 O UNK 0 -7.164 3.116 1.347 0.00 0.00 O+0 HETATM 105 H UNK 0 -3.149 3.826 3.490 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.483 2.197 4.313 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.300 3.765 4.824 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.024 2.703 3.559 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.845 2.637 1.868 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.199 5.573 0.098 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.521 4.045 -1.383 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.175 4.064 -2.533 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.597 5.957 -3.794 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.324 8.098 -4.803 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.276 9.312 -3.871 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.474 8.359 -1.964 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.719 6.192 -0.963 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.186 4.895 -2.070 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.699 8.111 0.122 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.861 6.622 1.640 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.896 7.432 2.955 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.258 9.115 2.321 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.419 8.233 3.345 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.078 8.703 1.551 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.876 8.088 -0.095 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.822 9.744 -0.277 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.529 10.426 -0.182 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.526 10.453 1.280 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.844 5.792 1.857 0.00 0.00 H+0 HETATM 130 H UNK 0 2.784 6.020 0.973 0.00 0.00 H+0 HETATM 131 H UNK 0 1.392 7.886 -0.966 0.00 0.00 H+0 HETATM 132 H UNK 0 3.731 8.921 -0.286 0.00 0.00 H+0 HETATM 133 H UNK 0 3.538 7.974 -1.754 0.00 0.00 H+0 HETATM 134 H UNK 0 4.188 7.199 -0.199 0.00 0.00 H+0 HETATM 135 H UNK 0 1.097 7.994 1.735 0.00 0.00 H+0 HETATM 136 H UNK 0 2.857 8.101 1.739 0.00 0.00 H+0 HETATM 137 H UNK 0 1.013 10.225 1.363 0.00 0.00 H+0 HETATM 138 H UNK 0 2.795 10.312 1.363 0.00 0.00 H+0 HETATM 139 H UNK 0 1.854 10.059 -0.186 0.00 0.00 H+0 HETATM 140 H UNK 0 1.792 5.227 -1.777 0.00 0.00 H+0 HETATM 141 H UNK 0 5.731 3.992 -0.984 0.00 0.00 H+0 HETATM 142 H UNK 0 5.396 2.977 1.081 0.00 0.00 H+0 HETATM 143 H UNK 0 6.406 4.787 1.837 0.00 0.00 H+0 HETATM 144 H UNK 0 5.825 5.610 0.391 0.00 0.00 H+0 HETATM 145 H UNK 0 4.876 5.665 1.992 0.00 0.00 H+0 HETATM 146 H UNK 0 3.502 2.673 1.903 0.00 0.00 H+0 HETATM 147 H UNK 0 3.246 2.337 -1.200 0.00 0.00 H+0 HETATM 148 H UNK 0 6.458 -0.191 -1.737 0.00 0.00 H+0 HETATM 149 H UNK 0 7.202 2.397 -0.242 0.00 0.00 H+0 HETATM 150 H UNK 0 7.814 1.827 -1.778 0.00 0.00 H+0 HETATM 151 H UNK 0 8.316 0.330 0.849 0.00 0.00 H+0 HETATM 152 H UNK 0 9.950 -0.087 -1.656 0.00 0.00 H+0 HETATM 153 H UNK 0 8.330 -0.745 -1.850 0.00 0.00 H+0 HETATM 154 H UNK 0 9.328 -1.317 -0.501 0.00 0.00 H+0 HETATM 155 H UNK 0 10.118 2.013 -0.957 0.00 0.00 H+0 HETATM 156 H UNK 0 9.475 2.503 0.669 0.00 0.00 H+0 HETATM 157 H UNK 0 10.575 1.117 0.494 0.00 0.00 H+0 HETATM 158 H UNK 0 5.500 0.663 0.973 0.00 0.00 H+0 HETATM 159 H UNK 0 7.168 -2.174 0.026 0.00 0.00 H+0 HETATM 160 H UNK 0 6.521 -2.058 2.300 0.00 0.00 H+0 HETATM 161 H UNK 0 5.163 -3.148 2.151 0.00 0.00 H+0 HETATM 162 H UNK 0 7.111 -4.191 3.253 0.00 0.00 H+0 HETATM 163 H UNK 0 8.216 -3.676 1.978 0.00 0.00 H+0 HETATM 164 H UNK 0 6.188 -5.950 1.796 0.00 0.00 H+0 HETATM 165 H UNK 0 7.400 -5.390 0.497 0.00 0.00 H+0 HETATM 166 H UNK 0 10.343 -4.987 0.256 0.00 0.00 H+0 HETATM 167 H UNK 0 9.097 -6.145 -0.371 0.00 0.00 H+0 HETATM 168 H UNK 0 10.509 -7.977 2.402 0.00 0.00 H+0 HETATM 169 H UNK 0 11.199 -6.391 2.812 0.00 0.00 H+0 HETATM 170 H UNK 0 6.258 -3.108 -1.691 0.00 0.00 H+0 HETATM 171 H UNK 0 4.500 -6.016 0.328 0.00 0.00 H+0 HETATM 172 H UNK 0 6.642 -5.939 -1.658 0.00 0.00 H+0 HETATM 173 H UNK 0 6.102 -7.452 -0.807 0.00 0.00 H+0 HETATM 174 H UNK 0 5.069 -6.090 -3.369 0.00 0.00 H+0 HETATM 175 H UNK 0 5.760 -7.793 -3.163 0.00 0.00 H+0 HETATM 176 H UNK 0 3.200 -7.654 -3.081 0.00 0.00 H+0 HETATM 177 H UNK 0 4.104 -8.426 -1.656 0.00 0.00 H+0 HETATM 178 H UNK 0 2.249 -5.158 0.825 0.00 0.00 H+0 HETATM 179 H UNK 0 0.432 -7.530 0.265 0.00 0.00 H+0 HETATM 180 H UNK 0 2.817 -8.085 0.319 0.00 0.00 H+0 HETATM 181 H UNK 0 3.021 -7.105 1.852 0.00 0.00 H+0 HETATM 182 H UNK 0 1.966 -8.598 1.770 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.747 -6.917 2.097 0.00 0.00 H+0 HETATM 184 H UNK 0 0.477 -5.621 2.583 0.00 0.00 H+0 HETATM 185 H UNK 0 0.737 -7.339 2.941 0.00 0.00 H+0 HETATM 186 H UNK 0 0.805 -3.789 -0.462 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.000 -4.338 -0.274 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.298 -5.526 -2.110 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.580 -3.313 -1.961 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.916 -4.381 -3.309 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.590 -3.825 -3.330 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.365 -7.406 -2.680 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.998 -6.457 -3.253 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.890 -7.173 -1.638 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.195 -7.186 0.142 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.650 -5.403 1.772 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.963 -7.776 1.876 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.875 -9.241 0.049 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.091 -7.934 -1.137 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.518 -8.161 -0.321 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.619 -6.940 -0.223 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.472 -5.995 -1.209 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.232 -3.489 1.355 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.479 -3.796 1.444 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.611 -1.326 0.280 0.00 0.00 H+0 HETATM 206 H UNK 0 -9.139 -3.060 0.204 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.969 -2.445 -0.953 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.297 -2.249 5.493 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.807 -1.567 4.869 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.255 -0.666 4.527 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.031 -2.216 -0.238 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.402 1.232 -0.866 0.00 0.00 H+0 HETATM 213 H UNK 0 -5.781 1.421 -2.620 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.959 -0.931 -3.723 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.922 0.459 -3.354 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.986 -0.823 -2.153 0.00 0.00 H+0 HETATM 217 H UNK 0 -7.797 -0.106 -1.602 0.00 0.00 H+0 HETATM 218 H UNK 0 -7.531 0.302 -3.374 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.957 -1.243 -2.758 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.298 1.566 -0.601 0.00 0.00 H+0 CONECT 1 2 105 106 107 CONECT 2 1 3 108 CONECT 3 2 4 103 CONECT 4 3 5 109 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 15 110 CONECT 8 7 9 111 112 CONECT 9 8 10 14 CONECT 10 9 11 113 CONECT 11 10 12 114 CONECT 12 11 13 115 CONECT 13 12 14 116 CONECT 14 13 9 117 CONECT 15 7 16 118 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 119 CONECT 19 18 20 21 120 CONECT 20 19 121 122 123 CONECT 21 19 22 124 125 CONECT 22 21 126 127 128 CONECT 23 18 24 129 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 130 CONECT 27 26 28 29 131 CONECT 28 27 132 133 134 CONECT 29 27 30 135 136 CONECT 30 29 137 138 139 CONECT 31 26 32 140 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 141 CONECT 35 34 36 37 142 CONECT 36 35 143 144 145 CONECT 37 35 146 CONECT 38 34 39 147 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 148 CONECT 42 41 43 149 150 CONECT 43 42 44 45 151 CONECT 44 43 152 153 154 CONECT 45 43 155 156 157 CONECT 46 41 47 158 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 57 159 CONECT 50 49 51 160 161 CONECT 51 50 52 162 163 CONECT 52 51 53 164 165 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 166 167 CONECT 56 54 168 169 CONECT 57 49 58 170 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 64 171 CONECT 61 60 62 172 173 CONECT 62 61 63 174 175 CONECT 63 62 64 176 177 CONECT 64 63 65 60 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 71 178 CONECT 68 67 69 70 179 CONECT 69 68 180 181 182 CONECT 70 68 183 184 185 CONECT 71 67 72 186 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 187 CONECT 75 74 76 77 188 CONECT 76 75 189 190 191 CONECT 77 75 192 193 194 CONECT 78 74 79 195 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 85 196 CONECT 82 81 83 84 197 CONECT 83 82 198 199 200 CONECT 84 82 201 CONECT 85 81 86 202 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 95 203 CONECT 89 88 90 91 204 CONECT 90 89 205 206 207 CONECT 91 89 92 CONECT 92 91 93 94 CONECT 93 92 208 209 210 CONECT 94 92 CONECT 95 88 96 211 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 102 212 CONECT 99 98 100 101 213 CONECT 100 99 214 215 216 CONECT 101 99 217 218 219 CONECT 102 98 103 220 CONECT 103 102 104 3 CONECT 104 103 CONECT 105 1 CONECT 106 1 CONECT 107 1 CONECT 108 2 CONECT 109 4 CONECT 110 7 CONECT 111 8 CONECT 112 8 CONECT 113 10 CONECT 114 11 CONECT 115 12 CONECT 116 13 CONECT 117 14 CONECT 118 15 CONECT 119 18 CONECT 120 19 CONECT 121 20 CONECT 122 20 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 22 CONECT 128 22 CONECT 129 23 CONECT 130 26 CONECT 131 27 CONECT 132 28 CONECT 133 28 CONECT 134 28 CONECT 135 29 CONECT 136 29 CONECT 137 30 CONECT 138 30 CONECT 139 30 CONECT 140 31 CONECT 141 34 CONECT 142 35 CONECT 143 36 CONECT 144 36 CONECT 145 36 CONECT 146 37 CONECT 147 38 CONECT 148 41 CONECT 149 42 CONECT 150 42 CONECT 151 43 CONECT 152 44 CONECT 153 44 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 45 CONECT 158 46 CONECT 159 49 CONECT 160 50 CONECT 161 50 CONECT 162 51 CONECT 163 51 CONECT 164 52 CONECT 165 52 CONECT 166 55 CONECT 167 55 CONECT 168 56 CONECT 169 56 CONECT 170 57 CONECT 171 60 CONECT 172 61 CONECT 173 61 CONECT 174 62 CONECT 175 62 CONECT 176 63 CONECT 177 63 CONECT 178 67 CONECT 179 68 CONECT 180 69 CONECT 181 69 CONECT 182 69 CONECT 183 70 CONECT 184 70 CONECT 185 70 CONECT 186 71 CONECT 187 74 CONECT 188 75 CONECT 189 76 CONECT 190 76 CONECT 191 76 CONECT 192 77 CONECT 193 77 CONECT 194 77 CONECT 195 78 CONECT 196 81 CONECT 197 82 CONECT 198 83 CONECT 199 83 CONECT 200 83 CONECT 201 84 CONECT 202 85 CONECT 203 88 CONECT 204 89 CONECT 205 90 CONECT 206 90 CONECT 207 90 CONECT 208 93 CONECT 209 93 CONECT 210 93 CONECT 211 95 CONECT 212 98 CONECT 213 99 CONECT 214 100 CONECT 215 100 CONECT 216 100 CONECT 217 101 CONECT 218 101 CONECT 219 101 CONECT 220 102 MASTER 0 0 0 0 0 0 0 0 220 0 444 0 END SMILES for NP0003718 (Tolybyssidin A)[H]O[C@]([H])(C([H])([H])[H])[C@@]1([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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003718 (Tolybyssidin A)InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38-,39+,40+,41-,42-,46+,47+,48-,49-,50+,51+,52-,53+,54-,55+,56-,57-/m0/s1 3D Structure for NP0003718 (Tolybyssidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H116N16O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1465.8040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1464.87044 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S)-1-[(3R,6R,9R,12S,15R,18S,21Z,24R,27S,30S,33R,36S,41aS)-18-benzyl-12-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-3-{3-[(diaminomethylidene)amino]propyl}-21-ethylidene-9-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-24,33,36-tris(propan-2-yl)-tetracontahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-27-yl]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S)-1-[(3R,6R,9R,12S,15R,18S,21Z,24R,27S,30S,33R,36S,41aS)-18-benzyl-12-[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-3-{3-[(diaminomethylidene)amino]propyl}-21-ethylidene-9-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-24,33,36-triisopropyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-hexacosahydro-2H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-27-yl]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)\C(NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)=C\C)C(C)C)[C@H](C)OC(C)=O)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38?,39?,40-,41+,42+,46-,47-,48+,49+,50-,51-,52+,53-,54+,55-,56+,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZWXCBGUTACBDRV-VZVGHHAHSA-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 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 | NPA018280 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438462 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588191 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
