Showing NP-Card for Ampullosporin E2 (NP0003651)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:50:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003651 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ampullosporin E2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-[(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-4-methylpentylidene]amino}-2-methylpropylidene)amino]-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}pentanediimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Ampullosporin E2 is found in Sepedonium, Sepedonium ampullosporum and Sepedonium ampullosporum HKI-0053. It was first documented in 2001 (PMID: 11302491). Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-4-methylpentylidene]amino}-2-methylpropylidene)amino]-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}pentanediimidic acid (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003651 (Ampullosporin E2)
Mrv1652307012117113D
236237 0 0 0 0 999 V2000
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113236 1 0 0 0 0
M END
3D MOL for NP0003651 (Ampullosporin E2)
RDKit 3D
236237 0 0 0 0 0 0 0 0999 V2000
-1.3091 -7.7859 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003651 (Ampullosporin E2)
Mrv1652307012117113D
236237 0 0 0 0 999 V2000
-1.3091 -7.7859 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9185 4.3012 5.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 4.1522 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 2.1410 3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 2.9139 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2478 2.4547 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 5.4793 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 6.4099 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4474 6.9840 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 6.9502 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 5.1620 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6100 6.3128 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8765 4.7607 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9873 4.4011 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8927 5.8804 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
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53 55 2 0 0 0 0
50 56 1 0 0 0 0
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95 96 2 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
98104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
107110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
15 7 1 0 0 0 0
15 10 1 0 0 0 0
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1115 1 0 0 0 0
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5118 1 1 0 0 0
6119 1 0 0 0 0
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8121 1 0 0 0 0
9122 1 0 0 0 0
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14126 1 0 0 0 0
18127 1 0 0 0 0
19128 1 6 0 0 0
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20130 1 0 0 0 0
20131 1 0 0 0 0
23132 1 0 0 0 0
25133 1 0 0 0 0
25134 1 0 0 0 0
25135 1 0 0 0 0
26136 1 0 0 0 0
26137 1 0 0 0 0
26138 1 0 0 0 0
29139 1 0 0 0 0
31140 1 0 0 0 0
31141 1 0 0 0 0
31142 1 0 0 0 0
32143 1 0 0 0 0
32144 1 0 0 0 0
32145 1 0 0 0 0
35146 1 0 0 0 0
36147 1 1 0 0 0
37148 1 0 0 0 0
37149 1 0 0 0 0
38150 1 6 0 0 0
39151 1 0 0 0 0
39152 1 0 0 0 0
39153 1 0 0 0 0
40154 1 0 0 0 0
40155 1 0 0 0 0
40156 1 0 0 0 0
43157 1 0 0 0 0
45158 1 0 0 0 0
45159 1 0 0 0 0
45160 1 0 0 0 0
46161 1 0 0 0 0
46162 1 0 0 0 0
46163 1 0 0 0 0
49164 1 0 0 0 0
50165 1 1 0 0 0
51166 1 0 0 0 0
51167 1 0 0 0 0
52168 1 0 0 0 0
52169 1 0 0 0 0
54170 1 0 0 0 0
54171 1 0 0 0 0
58172 1 0 0 0 0
60173 1 0 0 0 0
60174 1 0 0 0 0
60175 1 0 0 0 0
61176 1 0 0 0 0
61177 1 0 0 0 0
61178 1 0 0 0 0
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65180 1 1 0 0 0
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74189 1 0 0 0 0
75190 1 6 0 0 0
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76192 1 0 0 0 0
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86201 1 1 0 0 0
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87203 1 0 0 0 0
87204 1 0 0 0 0
88205 1 0 0 0 0
88206 1 0 0 0 0
88207 1 0 0 0 0
91208 1 0 0 0 0
93209 1 0 0 0 0
93210 1 0 0 0 0
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94214 1 0 0 0 0
97215 1 0 0 0 0
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100219 1 0 0 0 0
100220 1 0 0 0 0
102221 1 0 0 0 0
102222 1 0 0 0 0
106223 1 0 0 0 0
107224 1 6 0 0 0
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108226 1 0 0 0 0
109227 1 0 0 0 0
110228 1 0 0 0 0
110229 1 0 0 0 0
111230 1 1 0 0 0
112231 1 0 0 0 0
112232 1 0 0 0 0
112233 1 0 0 0 0
113234 1 0 0 0 0
113235 1 0 0 0 0
113236 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003651
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[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])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)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])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H123N19O19/c1-37(2)31-45(36-95)84-60(103)49(26-29-55(77)98)87-67(110)72(13,14)92-64(107)51(32-38(3)4)86-61(104)48(25-28-54(76)97)85-58(101)40(7)80-57(100)41(8)82-66(109)71(11,12)91-63(106)50(27-30-56(78)99)88-68(111)73(15,16)93-65(108)52(33-39(5)6)89-69(112)74(17,18)94-70(113)75(19,20)90-59(102)42(9)81-62(105)53(83-43(10)96)34-44-35-79-47-24-22-21-23-46(44)47/h21-24,35,37-42,45,48-53,79,95H,25-34,36H2,1-20H3,(H2,76,97)(H2,77,98)(H2,78,99)(H,80,100)(H,81,105)(H,82,109)(H,83,96)(H,84,103)(H,85,101)(H,86,104)(H,87,110)(H,88,111)(H,89,112)(H,90,102)(H,91,106)(H,92,107)(H,93,108)(H,94,113)/t40-,41-,42+,45+,48+,49+,50+,51-,52-,53-/m0/s1
> <INCHI_KEY>
GXNMVAIMGXBZPP-UHFFFAOYSA-N
> <FORMULA>
C75H123N19O19
> <MOLECULAR_WEIGHT>
1594.923
> <EXACT_MASS>
1593.924262817
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
236
> <JCHEM_AVERAGE_POLARIZABILITY>
168.07941964169476
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]-2-[(2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-(2-{2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}propanamido]propanamido]pentanediamide
> <JCHEM_LOGP>
-4.390436908666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.776562611424243
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.411319114908377
> <JCHEM_POLAR_SURFACE_AREA>
601.7899999999998
> <JCHEM_REFRACTIVITY>
410.36790000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]-2-[(2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-(2-{2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}propanamido]propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003651 (Ampullosporin E2)
RDKit 3D
236237 0 0 0 0 0 0 0 0999 V2000
-1.3091 -7.7859 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 -6.4851 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 -6.1746 4.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -5.6165 3.3469 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 -4.3679 4.0286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8331 -4.4732 5.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 -3.2376 5.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 -2.3314 5.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8398 -1.2999 6.6062 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -1.4799 7.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -0.6717 8.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 -1.0530 8.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 -2.2564 8.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -3.0688 7.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 -2.6829 6.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1851 -3.2026 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 -3.4108 2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -1.9435 3.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 -0.7112 2.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0525 0.4644 3.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 -0.4122 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 -1.2471 1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 0.8098 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 1.2628 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5496 1.1959 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 2.7784 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 0.5299 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -0.4883 -1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 0.9789 -2.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 0.3894 -3.5102 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7816 0.2683 -4.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 1.3502 -4.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 -0.8789 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -1.3395 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -1.5514 -4.7322 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -2.7983 -4.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5692 -2.9751 -6.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 -4.3047 -6.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2401 -4.3767 -4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 -4.3690 -7.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5194 -3.7836 -5.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 -3.7434 -4.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3165 -4.6039 -6.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 -5.5396 -6.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2504 -6.2410 -7.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 -6.5813 -5.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -4.8815 -5.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 -3.6650 -5.6733 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 -5.6199 -5.9374 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -5.0744 -5.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4107 -4.0818 -4.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7960 -4.6841 -3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 -5.7814 -2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 -6.5850 -1.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 -6.0712 -3.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -4.2928 -6.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 -4.2659 -7.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4425 -3.6143 -6.4509 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 -2.8018 -7.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2158 -1.7514 -8.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 -3.5756 -8.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 -1.9981 -6.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 -2.6229 -5.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 -0.6897 -6.8935 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4718 -0.0505 -5.9363 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1214 1.0645 -6.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 0.5472 -4.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 1.1572 -5.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 0.4257 -3.5488 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 0.9725 -2.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3984 0.0222 -2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 1.1449 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 0.8982 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 1.5623 -0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 1.7593 1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8230 0.7742 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 -0.6221 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9626 -1.3090 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -2.3491 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 -0.9437 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 3.1686 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 4.1098 0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 3.3912 2.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 4.7193 3.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9437 5.3840 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 6.7797 2.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7234 7.7055 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 7.3962 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 4.5757 4.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 3.3973 4.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 5.5242 5.3849 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 5.0983 6.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5474 3.8815 7.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 6.3076 7.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 5.0168 6.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 5.9567 5.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 3.8825 6.5818 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 3.7971 6.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1457 2.5968 6.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 2.2927 6.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 1.0392 7.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2317 0.4765 7.3474 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 0.5199 8.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 3.8614 4.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 3.6731 4.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2021 4.1412 4.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6918 4.2619 3.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6798 3.0908 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6933 3.2572 3.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 5.5371 2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 5.9172 1.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0393 6.0768 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2163 5.1472 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 -8.3133 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 -8.3733 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -7.6030 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 -5.8948 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 -4.1518 4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -4.8437 4.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4523 -5.2839 5.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 -2.4588 5.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 -0.4861 6.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 0.2806 8.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003651 (Ampullosporin E2)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 -1.309 -7.786 2.740 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.301 -6.485 3.450 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.296 -6.175 4.138 0.00 0.00 O+0 HETATM 4 N UNK 0 -0.191 -5.617 3.347 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.182 -4.368 4.029 0.00 0.00 C+0 HETATM 6 C UNK 0 0.833 -4.473 5.174 0.00 0.00 C+0 HETATM 7 C UNK 0 0.950 -3.238 5.932 0.00 0.00 C+0 HETATM 8 C UNK 0 2.010 -2.331 5.792 0.00 0.00 C+0 HETATM 9 N UNK 0 1.840 -1.300 6.606 0.00 0.00 N+0 HETATM 10 C UNK 0 0.701 -1.480 7.292 0.00 0.00 C+0 HETATM 11 C UNK 0 0.122 -0.672 8.250 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.056 -1.053 8.837 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.619 -2.256 8.428 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.053 -3.069 7.474 0.00 0.00 C+0 HETATM 15 C UNK 0 0.134 -2.683 6.884 0.00 0.00 C+0 HETATM 16 C UNK 0 0.185 -3.203 3.181 0.00 0.00 C+0 HETATM 17 O UNK 0 1.003 -3.411 2.248 0.00 0.00 O+0 HETATM 18 N UNK 0 -0.365 -1.944 3.433 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.095 -0.711 2.729 0.00 0.00 C+0 HETATM 20 C UNK 0 0.053 0.464 3.633 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.204 -0.412 1.764 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.095 -1.247 1.603 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.222 0.810 1.053 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.174 1.263 0.097 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.550 1.196 0.744 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.982 2.778 -0.176 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.206 0.530 -1.173 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.501 -0.488 -1.318 0.00 0.00 O+0 HETATM 29 N UNK 0 -3.024 0.979 -2.226 0.00 0.00 N+0 HETATM 30 C UNK 0 -3.135 0.389 -3.510 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.782 0.268 -4.205 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.948 1.350 -4.418 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.864 -0.879 -3.502 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.330 -1.339 -2.416 0.00 0.00 O+0 HETATM 35 N UNK 0 -4.020 -1.551 -4.732 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.696 -2.798 -4.937 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.569 -2.975 -6.093 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.320 -4.305 -6.122 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.240 -4.377 -4.882 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.160 -4.369 -7.359 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.519 -3.784 -5.061 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.753 -3.743 -4.051 0.00 0.00 O+0 HETATM 43 N UNK 0 -3.317 -4.604 -6.158 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.192 -5.540 -6.244 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.250 -6.241 -7.567 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.398 -6.581 -5.119 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.914 -4.882 -5.940 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.880 -3.665 -5.673 0.00 0.00 O+0 HETATM 49 N UNK 0 0.290 -5.620 -5.937 0.00 0.00 N+0 HETATM 50 C UNK 0 1.572 -5.074 -5.584 0.00 0.00 C+0 HETATM 51 C UNK 0 1.411 -4.082 -4.421 0.00 0.00 C+0 HETATM 52 C UNK 0 0.796 -4.684 -3.207 0.00 0.00 C+0 HETATM 53 C UNK 0 1.542 -5.781 -2.603 0.00 0.00 C+0 HETATM 54 N UNK 0 1.025 -6.585 -1.531 0.00 0.00 N+0 HETATM 55 O UNK 0 2.689 -6.071 -3.008 0.00 0.00 O+0 HETATM 56 C UNK 0 2.225 -4.293 -6.657 0.00 0.00 C+0 HETATM 57 O UNK 0 1.614 -4.266 -7.772 0.00 0.00 O+0 HETATM 58 N UNK 0 3.442 -3.614 -6.451 0.00 0.00 N+0 HETATM 59 C UNK 0 4.153 -2.802 -7.412 0.00 0.00 C+0 HETATM 60 C UNK 0 3.216 -1.751 -8.018 0.00 0.00 C+0 HETATM 61 C UNK 0 4.836 -3.576 -8.487 0.00 0.00 C+0 HETATM 62 C UNK 0 5.153 -1.998 -6.608 0.00 0.00 C+0 HETATM 63 O UNK 0 5.652 -2.623 -5.614 0.00 0.00 O+0 HETATM 64 N UNK 0 5.503 -0.690 -6.894 0.00 0.00 N+0 HETATM 65 C UNK 0 6.472 -0.051 -5.936 0.00 0.00 C+0 HETATM 66 C UNK 0 7.121 1.065 -6.676 0.00 0.00 C+0 HETATM 67 C UNK 0 5.492 0.547 -4.949 0.00 0.00 C+0 HETATM 68 O UNK 0 4.512 1.157 -5.473 0.00 0.00 O+0 HETATM 69 N UNK 0 5.640 0.426 -3.549 0.00 0.00 N+0 HETATM 70 C UNK 0 4.632 0.973 -2.686 0.00 0.00 C+0 HETATM 71 C UNK 0 3.398 0.022 -2.778 0.00 0.00 C+0 HETATM 72 C UNK 0 4.999 1.145 -1.282 0.00 0.00 C+0 HETATM 73 O UNK 0 6.213 0.898 -0.959 0.00 0.00 O+0 HETATM 74 N UNK 0 4.072 1.562 -0.289 0.00 0.00 N+0 HETATM 75 C UNK 0 4.295 1.759 1.086 0.00 0.00 C+0 HETATM 76 C UNK 0 3.823 0.774 2.083 0.00 0.00 C+0 HETATM 77 C UNK 0 4.367 -0.622 1.949 0.00 0.00 C+0 HETATM 78 C UNK 0 3.963 -1.309 0.712 0.00 0.00 C+0 HETATM 79 N UNK 0 4.702 -2.349 0.098 0.00 0.00 N+0 HETATM 80 O UNK 0 2.893 -0.944 0.178 0.00 0.00 O+0 HETATM 81 C UNK 0 3.965 3.169 1.514 0.00 0.00 C+0 HETATM 82 O UNK 0 4.445 4.110 0.848 0.00 0.00 O+0 HETATM 83 N UNK 0 3.148 3.391 2.621 0.00 0.00 N+0 HETATM 84 C UNK 0 2.825 4.719 3.124 0.00 0.00 C+0 HETATM 85 C UNK 0 1.944 5.384 2.054 0.00 0.00 C+0 HETATM 86 C UNK 0 1.541 6.780 2.413 0.00 0.00 C+0 HETATM 87 C UNK 0 2.723 7.705 2.600 0.00 0.00 C+0 HETATM 88 C UNK 0 0.715 7.396 1.290 0.00 0.00 C+0 HETATM 89 C UNK 0 2.068 4.576 4.387 0.00 0.00 C+0 HETATM 90 O UNK 0 1.542 3.397 4.566 0.00 0.00 O+0 HETATM 91 N UNK 0 1.858 5.524 5.385 0.00 0.00 N+0 HETATM 92 C UNK 0 1.046 5.098 6.538 0.00 0.00 C+0 HETATM 93 C UNK 0 1.547 3.882 7.220 0.00 0.00 C+0 HETATM 94 C UNK 0 1.151 6.308 7.522 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.382 5.017 6.229 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.955 5.957 5.636 0.00 0.00 O+0 HETATM 97 N UNK 0 -1.160 3.882 6.582 0.00 0.00 N+0 HETATM 98 C UNK 0 -2.595 3.797 6.317 0.00 0.00 C+0 HETATM 99 C UNK 0 -3.146 2.597 6.975 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.591 2.293 6.809 0.00 0.00 C+0 HETATM 101 C UNK 0 -4.965 1.039 7.538 0.00 0.00 C+0 HETATM 102 N UNK 0 -6.232 0.477 7.347 0.00 0.00 N+0 HETATM 103 O UNK 0 -4.132 0.520 8.303 0.00 0.00 O+0 HETATM 104 C UNK 0 -2.877 3.861 4.828 0.00 0.00 C+0 HETATM 105 O UNK 0 -1.926 3.673 4.060 0.00 0.00 O+0 HETATM 106 N UNK 0 -4.202 4.141 4.461 0.00 0.00 N+0 HETATM 107 C UNK 0 -4.692 4.262 3.070 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.680 3.091 2.942 0.00 0.00 C+0 HETATM 109 O UNK 0 -6.693 3.257 3.893 0.00 0.00 O+0 HETATM 110 C UNK 0 -5.461 5.537 2.980 0.00 0.00 C+0 HETATM 111 C UNK 0 -6.048 5.917 1.683 0.00 0.00 C+0 HETATM 112 C UNK 0 -5.039 6.077 0.564 0.00 0.00 C+0 HETATM 113 C UNK 0 -7.216 5.147 1.183 0.00 0.00 C+0 HETATM 114 H UNK 0 -0.342 -8.313 2.911 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.194 -8.373 3.015 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.361 -7.603 1.636 0.00 0.00 H+0 HETATM 117 H UNK 0 0.626 -5.895 2.766 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.151 -4.152 4.509 0.00 0.00 H+0 HETATM 119 H UNK 0 1.772 -4.844 4.727 0.00 0.00 H+0 HETATM 120 H UNK 0 0.452 -5.284 5.821 0.00 0.00 H+0 HETATM 121 H UNK 0 2.849 -2.459 5.121 0.00 0.00 H+0 HETATM 122 H UNK 0 2.470 -0.486 6.701 0.00 0.00 H+0 HETATM 123 H UNK 0 0.563 0.281 8.577 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.580 -0.483 9.596 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.558 -2.576 8.888 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.481 -4.016 7.140 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.068 -1.883 4.247 0.00 0.00 H+0 HETATM 128 H UNK 0 0.867 -0.812 2.137 0.00 0.00 H+0 HETATM 129 H UNK 0 0.701 0.309 4.489 0.00 0.00 H+0 HETATM 130 H UNK 0 0.459 1.304 3.044 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.978 0.762 3.938 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.419 1.508 1.240 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.383 1.485 1.809 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.890 0.143 0.653 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.201 1.930 0.264 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.956 3.227 0.853 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.079 2.970 -0.761 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.917 3.123 -0.656 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.628 1.848 -2.049 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.252 -0.662 -3.858 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.196 1.178 -4.093 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.981 0.099 -5.275 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.736 2.388 -4.129 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.016 1.077 -4.238 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.635 1.199 -5.458 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.598 -1.088 -5.596 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.242 -3.087 -3.990 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.382 -2.204 -6.181 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.002 -2.846 -7.061 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.679 -5.182 -6.056 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.903 -3.503 -4.833 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.857 -5.315 -4.980 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.613 -4.520 -3.990 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.531 -5.422 -7.506 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.024 -3.675 -7.351 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.528 -4.108 -8.225 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.913 -4.560 -6.992 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.312 -6.403 -7.842 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.811 -5.603 -8.356 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.661 -7.198 -7.560 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.218 -6.132 -4.134 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.477 -6.864 -5.160 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.726 -7.441 -5.247 0.00 0.00 H+0 HETATM 164 H UNK 0 0.259 -6.617 -6.202 0.00 0.00 H+0 HETATM 165 H UNK 0 2.222 -5.858 -5.222 0.00 0.00 H+0 HETATM 166 H UNK 0 1.027 -3.124 -4.703 0.00 0.00 H+0 HETATM 167 H UNK 0 2.501 -3.886 -4.122 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.272 -4.976 -3.345 0.00 0.00 H+0 HETATM 169 H UNK 0 0.744 -3.860 -2.437 0.00 0.00 H+0 HETATM 170 H UNK 0 0.986 -6.271 -0.546 0.00 0.00 H+0 HETATM 171 H UNK 0 0.670 -7.531 -1.794 0.00 0.00 H+0 HETATM 172 H UNK 0 3.889 -3.724 -5.503 0.00 0.00 H+0 HETATM 173 H UNK 0 2.472 -2.295 -8.662 0.00 0.00 H+0 HETATM 174 H UNK 0 2.651 -1.197 -7.272 0.00 0.00 H+0 HETATM 175 H UNK 0 3.813 -1.149 -8.723 0.00 0.00 H+0 HETATM 176 H UNK 0 4.229 -4.479 -8.765 0.00 0.00 H+0 HETATM 177 H UNK 0 5.821 -3.943 -8.076 0.00 0.00 H+0 HETATM 178 H UNK 0 4.996 -2.978 -9.402 0.00 0.00 H+0 HETATM 179 H UNK 0 5.164 -0.135 -7.690 0.00 0.00 H+0 HETATM 180 H UNK 0 7.086 -0.792 -5.449 0.00 0.00 H+0 HETATM 181 H UNK 0 7.324 0.758 -7.750 0.00 0.00 H+0 HETATM 182 H UNK 0 6.388 1.915 -6.804 0.00 0.00 H+0 HETATM 183 H UNK 0 8.010 1.507 -6.201 0.00 0.00 H+0 HETATM 184 H UNK 0 6.458 -0.050 -3.155 0.00 0.00 H+0 HETATM 185 H UNK 0 4.225 1.896 -3.124 0.00 0.00 H+0 HETATM 186 H UNK 0 3.652 -0.988 -2.417 0.00 0.00 H+0 HETATM 187 H UNK 0 3.004 0.014 -3.818 0.00 0.00 H+0 HETATM 188 H UNK 0 2.638 0.460 -2.131 0.00 0.00 H+0 HETATM 189 H UNK 0 3.079 1.748 -0.663 0.00 0.00 H+0 HETATM 190 H UNK 0 5.453 1.740 1.193 0.00 0.00 H+0 HETATM 191 H UNK 0 2.716 0.694 1.979 0.00 0.00 H+0 HETATM 192 H UNK 0 4.039 1.119 3.143 0.00 0.00 H+0 HETATM 193 H UNK 0 4.008 -1.246 2.803 0.00 0.00 H+0 HETATM 194 H UNK 0 5.492 -0.633 2.071 0.00 0.00 H+0 HETATM 195 H UNK 0 4.310 -3.304 0.007 0.00 0.00 H+0 HETATM 196 H UNK 0 5.652 -2.129 -0.261 0.00 0.00 H+0 HETATM 197 H UNK 0 2.717 2.558 3.134 0.00 0.00 H+0 HETATM 198 H UNK 0 3.725 5.305 3.150 0.00 0.00 H+0 HETATM 199 H UNK 0 1.026 4.792 1.875 0.00 0.00 H+0 HETATM 200 H UNK 0 2.512 5.402 1.110 0.00 0.00 H+0 HETATM 201 H UNK 0 0.935 6.840 3.335 0.00 0.00 H+0 HETATM 202 H UNK 0 3.489 7.551 1.782 0.00 0.00 H+0 HETATM 203 H UNK 0 2.343 8.741 2.449 0.00 0.00 H+0 HETATM 204 H UNK 0 3.168 7.692 3.591 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.192 7.834 1.733 0.00 0.00 H+0 HETATM 206 H UNK 0 1.264 8.204 0.755 0.00 0.00 H+0 HETATM 207 H UNK 0 0.445 6.651 0.510 0.00 0.00 H+0 HETATM 208 H UNK 0 2.222 6.468 5.362 0.00 0.00 H+0 HETATM 209 H UNK 0 1.244 2.932 6.746 0.00 0.00 H+0 HETATM 210 H UNK 0 1.066 3.840 8.246 0.00 0.00 H+0 HETATM 211 H UNK 0 2.651 3.837 7.312 0.00 0.00 H+0 HETATM 212 H UNK 0 0.662 6.047 8.484 0.00 0.00 H+0 HETATM 213 H UNK 0 2.200 6.603 7.625 0.00 0.00 H+0 HETATM 214 H UNK 0 0.549 7.105 7.049 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.732 3.055 7.043 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.073 4.731 6.679 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.492 1.719 6.737 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.987 2.744 8.091 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.183 3.128 7.214 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.865 2.062 5.740 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.578 0.189 6.380 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.926 0.287 8.103 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.918 4.301 5.194 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.831 4.152 2.425 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.156 2.141 3.273 0.00 0.00 H+0 HETATM 226 H UNK 0 -6.018 2.914 1.930 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.248 2.455 4.003 0.00 0.00 H+0 HETATM 228 H UNK 0 -6.261 5.479 3.780 0.00 0.00 H+0 HETATM 229 H UNK 0 -4.837 6.410 3.341 0.00 0.00 H+0 HETATM 230 H UNK 0 -6.447 6.984 1.834 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.385 6.950 0.733 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.483 5.162 0.359 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.610 6.313 -0.384 0.00 0.00 H+0 HETATM 234 H UNK 0 -7.877 4.761 1.982 0.00 0.00 H+0 HETATM 235 H UNK 0 -6.987 4.401 0.388 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.893 5.880 0.631 0.00 0.00 H+0 CONECT 1 2 114 115 116 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 117 CONECT 5 4 6 16 118 CONECT 6 5 7 119 120 CONECT 7 6 8 15 CONECT 8 7 9 121 CONECT 9 8 10 122 CONECT 10 9 11 15 CONECT 11 10 12 123 CONECT 12 11 13 124 CONECT 13 12 14 125 CONECT 14 13 15 126 CONECT 15 14 7 10 CONECT 16 5 17 18 CONECT 17 16 CONECT 18 16 19 127 CONECT 19 18 20 21 128 CONECT 20 19 129 130 131 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 132 CONECT 24 23 25 26 27 CONECT 25 24 133 134 135 CONECT 26 24 136 137 138 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 139 CONECT 30 29 31 32 33 CONECT 31 30 140 141 142 CONECT 32 30 143 144 145 CONECT 33 30 34 35 CONECT 34 33 CONECT 35 33 36 146 CONECT 36 35 37 41 147 CONECT 37 36 38 148 149 CONECT 38 37 39 40 150 CONECT 39 38 151 152 153 CONECT 40 38 154 155 156 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 157 CONECT 44 43 45 46 47 CONECT 45 44 158 159 160 CONECT 46 44 161 162 163 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 164 CONECT 50 49 51 56 165 CONECT 51 50 52 166 167 CONECT 52 51 53 168 169 CONECT 53 52 54 55 CONECT 54 53 170 171 CONECT 55 53 CONECT 56 50 57 58 CONECT 57 56 CONECT 58 56 59 172 CONECT 59 58 60 61 62 CONECT 60 59 173 174 175 CONECT 61 59 176 177 178 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 179 CONECT 65 64 66 67 180 CONECT 66 65 181 182 183 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 184 CONECT 70 69 71 72 185 CONECT 71 70 186 187 188 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 189 CONECT 75 74 76 81 190 CONECT 76 75 77 191 192 CONECT 77 76 78 193 194 CONECT 78 77 79 80 CONECT 79 78 195 196 CONECT 80 78 CONECT 81 75 82 83 CONECT 82 81 CONECT 83 81 84 197 CONECT 84 83 85 89 198 CONECT 85 84 86 199 200 CONECT 86 85 87 88 201 CONECT 87 86 202 203 204 CONECT 88 86 205 206 207 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 208 CONECT 92 91 93 94 95 CONECT 93 92 209 210 211 CONECT 94 92 212 213 214 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 215 CONECT 98 97 99 104 216 CONECT 99 98 100 217 218 CONECT 100 99 101 219 220 CONECT 101 100 102 103 CONECT 102 101 221 222 CONECT 103 101 CONECT 104 98 105 106 CONECT 105 104 CONECT 106 104 107 223 CONECT 107 106 108 110 224 CONECT 108 107 109 225 226 CONECT 109 108 227 CONECT 110 107 111 228 229 CONECT 111 110 112 113 230 CONECT 112 111 231 232 233 CONECT 113 111 234 235 236 CONECT 114 1 CONECT 115 1 CONECT 116 1 CONECT 117 4 CONECT 118 5 CONECT 119 6 CONECT 120 6 CONECT 121 8 CONECT 122 9 CONECT 123 11 CONECT 124 12 CONECT 125 13 CONECT 126 14 CONECT 127 18 CONECT 128 19 CONECT 129 20 CONECT 130 20 CONECT 131 20 CONECT 132 23 CONECT 133 25 CONECT 134 25 CONECT 135 25 CONECT 136 26 CONECT 137 26 CONECT 138 26 CONECT 139 29 CONECT 140 31 CONECT 141 31 CONECT 142 31 CONECT 143 32 CONECT 144 32 CONECT 145 32 CONECT 146 35 CONECT 147 36 CONECT 148 37 CONECT 149 37 CONECT 150 38 CONECT 151 39 CONECT 152 39 CONECT 153 39 CONECT 154 40 CONECT 155 40 CONECT 156 40 CONECT 157 43 CONECT 158 45 CONECT 159 45 CONECT 160 45 CONECT 161 46 CONECT 162 46 CONECT 163 46 CONECT 164 49 CONECT 165 50 CONECT 166 51 CONECT 167 51 CONECT 168 52 CONECT 169 52 CONECT 170 54 CONECT 171 54 CONECT 172 58 CONECT 173 60 CONECT 174 60 CONECT 175 60 CONECT 176 61 CONECT 177 61 CONECT 178 61 CONECT 179 64 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 66 CONECT 184 69 CONECT 185 70 CONECT 186 71 CONECT 187 71 CONECT 188 71 CONECT 189 74 CONECT 190 75 CONECT 191 76 CONECT 192 76 CONECT 193 77 CONECT 194 77 CONECT 195 79 CONECT 196 79 CONECT 197 83 CONECT 198 84 CONECT 199 85 CONECT 200 85 CONECT 201 86 CONECT 202 87 CONECT 203 87 CONECT 204 87 CONECT 205 88 CONECT 206 88 CONECT 207 88 CONECT 208 91 CONECT 209 93 CONECT 210 93 CONECT 211 93 CONECT 212 94 CONECT 213 94 CONECT 214 94 CONECT 215 97 CONECT 216 98 CONECT 217 99 CONECT 218 99 CONECT 219 100 CONECT 220 100 CONECT 221 102 CONECT 222 102 CONECT 223 106 CONECT 224 107 CONECT 225 108 CONECT 226 108 CONECT 227 109 CONECT 228 110 CONECT 229 110 CONECT 230 111 CONECT 231 112 CONECT 232 112 CONECT 233 112 CONECT 234 113 CONECT 235 113 CONECT 236 113 MASTER 0 0 0 0 0 0 0 0 236 0 474 0 END SMILES for NP0003651 (Ampullosporin E2)[H]OC([H])([H])[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])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)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])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003651 (Ampullosporin E2)InChI=1S/C75H123N19O19/c1-37(2)31-45(36-95)84-60(103)49(26-29-55(77)98)87-67(110)72(13,14)92-64(107)51(32-38(3)4)86-61(104)48(25-28-54(76)97)85-58(101)40(7)80-57(100)41(8)82-66(109)71(11,12)91-63(106)50(27-30-56(78)99)88-68(111)73(15,16)93-65(108)52(33-39(5)6)89-69(112)74(17,18)94-70(113)75(19,20)90-59(102)42(9)81-62(105)53(83-43(10)96)34-44-35-79-47-24-22-21-23-46(44)47/h21-24,35,37-42,45,48-53,79,95H,25-34,36H2,1-20H3,(H2,76,97)(H2,77,98)(H2,78,99)(H,80,100)(H,81,105)(H,82,109)(H,83,96)(H,84,103)(H,85,101)(H,86,104)(H,87,110)(H,88,111)(H,89,112)(H,90,102)(H,91,106)(H,92,107)(H,93,108)(H,94,113)/t40-,41-,42+,45+,48+,49+,50+,51-,52-,53-/m0/s1 3D Structure for NP0003651 (Ampullosporin E2) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H123N19O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1594.9230 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1593.92426 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1S)-1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]-2-[(2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-(2-{2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}propanamido]propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1S)-1-[(1-{[(1R)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]-2-[(2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-{2-[(2S)-2-(2-{2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}butanamido]-2-methylpropanamido}propanamido]propanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CC1=CNC2=C1C=CC=C2)NC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H123N19O19/c1-37(2)31-45(36-95)84-60(103)49(26-29-55(77)98)87-67(110)72(13,14)92-64(107)51(32-38(3)4)86-61(104)48(25-28-54(76)97)85-58(101)40(7)80-57(100)41(8)82-66(109)71(11,12)91-63(106)50(27-30-56(78)99)88-68(111)73(15,16)93-65(108)52(33-39(5)6)89-69(112)74(17,18)94-70(113)75(19,20)90-59(102)42(9)81-62(105)53(83-43(10)96)34-44-35-79-47-24-22-21-23-46(44)47/h21-24,35,37-42,45,48-53,79,95H,25-34,36H2,1-20H3,(H2,76,97)(H2,77,98)(H2,78,99)(H,80,100)(H,81,105)(H,82,109)(H,83,96)(H,84,103)(H,85,101)(H,86,104)(H,87,110)(H,88,111)(H,89,112)(H,90,102)(H,91,106)(H,92,107)(H,93,108)(H,94,113) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GXNMVAIMGXBZPP-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA017964 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444881 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588095 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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