Showing NP-Card for Microviridin K (NP0008116)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:46:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:59:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008116 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Microviridin K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Microviridin K is found in Oscillatoria and Planktothrix agardhii. Microviridin K was first documented in 2008 (PMID: 19035375). Based on a literature review very few articles have been published on Microviridin K (PMID: 19445532). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008116 (Microviridin K)
Mrv1652307012119543D
229237 0 0 0 0 999 V2000
3.7713 6.6150 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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103 5 1 0 0 0 0
116110 1 0 0 0 0
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33 27 1 0 0 0 0
71 44 1 0 0 0 0
88 82 1 0 0 0 0
126 48 1 0 0 0 0
69 61 1 0 0 0 0
69 64 1 0 0 0 0
1127 1 0 0 0 0
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123228 1 1 0 0 0
126229 1 0 0 0 0
M END
3D MOL for NP0008116 (Microviridin K)
RDKit 3D
229237 0 0 0 0 0 0 0 0999 V2000
3.7713 6.6150 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 5.8644 -1.5961 S 0 0 0 0 0 0 0 0 0 0 0 0
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2.8952 2.3188 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8116 1.5913 -0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 0.9018 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6098 -2.0174 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2292 -2.9124 1.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
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13.9590 -2.2515 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
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103 5 1 0
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123228 1 1
126229 1 0
M END
3D SDF for NP0008116 (Microviridin K)
Mrv1652307012119543D
229237 0 0 0 0 999 V2000
3.7713 6.6150 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 5.8644 -1.5961 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 4.1335 -1.4142 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5636 3.6659 -0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8952 2.3188 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8116 1.5913 -0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 0.9018 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 1.2479 -3.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 -0.1129 -1.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5597 0.2604 -0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -0.6489 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -1.8903 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3581 0.0196 1.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3922 -0.5983 2.6335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6098 -2.0174 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2292 -2.9124 1.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1461 -2.5896 3.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6476 -0.3220 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6771 0.6452 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4044 1.8097 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9361 0.1060 0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1477 -0.2074 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8376 -1.2436 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6314 -1.1537 -1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.0280 -3.5534 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.7055 -4.3089 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.7579 -3.8047 3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5629 -3.0794 3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0108 -3.0272 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9590 -2.2515 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6969 -1.4510 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1341 -1.2155 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2316 -0.8501 0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -1.4235 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1341 -1.6133 -2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 -2.0332 -2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8070 -1.0484 -2.7932 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0914 1.1165 -1.7508 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7374 -2.9793 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1160 2.1782 1.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3833 4.4651 1.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2192 3.3764 1.9174 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 2.3166 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 1.1239 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 4.4752 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3002 3.3322 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1342 7.8291 -0.6176 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1363 10.1239 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3434 7.5090 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 5.8997 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 6.8029 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 3.6701 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0784 4.4180 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
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59 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
55 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
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84 85 2 0 0 0 0
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87 88 2 0 0 0 0
80 89 1 0 0 0 0
89 90 2 0 0 0 0
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76 92 1 0 0 0 0
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110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
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115116 2 0 0 0 0
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117118 2 0 0 0 0
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119120 1 0 0 0 0
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122123 1 0 0 0 0
123124 1 0 0 0 0
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116110 1 0 0 0 0
123119 1 0 0 0 0
33 27 1 0 0 0 0
71 44 1 0 0 0 0
88 82 1 0 0 0 0
126 48 1 0 0 0 0
69 61 1 0 0 0 0
69 64 1 0 0 0 0
1127 1 0 0 0 0
1128 1 0 0 0 0
1129 1 0 0 0 0
3130 1 0 0 0 0
3131 1 0 0 0 0
4132 1 0 0 0 0
4133 1 0 0 0 0
5134 1 1 0 0 0
6135 1 0 0 0 0
9136 1 6 0 0 0
10137 1 0 0 0 0
13138 1 1 0 0 0
14139 1 0 0 0 0
14140 1 0 0 0 0
16141 1 0 0 0 0
16142 1 0 0 0 0
18143 1 0 0 0 0
21144 1 0 0 0 0
21145 1 0 0 0 0
22146 1 0 0 0 0
25147 1 6 0 0 0
26148 1 0 0 0 0
26149 1 0 0 0 0
28150 1 0 0 0 0
29151 1 0 0 0 0
31152 1 0 0 0 0
32153 1 0 0 0 0
33154 1 0 0 0 0
34155 1 0 0 0 0
36156 1 0 0 0 0
36157 1 0 0 0 0
36158 1 0 0 0 0
38159 1 1 0 0 0
39160 1 0 0 0 0
39161 1 0 0 0 0
39162 1 0 0 0 0
43163 1 0 0 0 0
43164 1 0 0 0 0
44165 1 6 0 0 0
45166 1 0 0 0 0
48167 1 6 0 0 0
49168 1 0 0 0 0
49169 1 0 0 0 0
53170 1 0 0 0 0
53171 1 0 0 0 0
54172 1 0 0 0 0
54173 1 0 0 0 0
55174 1 6 0 0 0
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60177 1 0 0 0 0
60178 1 0 0 0 0
62179 1 0 0 0 0
63180 1 0 0 0 0
65181 1 0 0 0 0
66182 1 0 0 0 0
67183 1 0 0 0 0
68184 1 0 0 0 0
70185 1 0 0 0 0
75186 1 0 0 0 0
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79188 1 0 0 0 0
80189 1 6 0 0 0
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100210 1 0 0 0 0
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111217 1 0 0 0 0
112218 1 0 0 0 0
114219 1 0 0 0 0
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120222 1 0 0 0 0
120223 1 0 0 0 0
121224 1 0 0 0 0
121225 1 0 0 0 0
122226 1 0 0 0 0
122227 1 0 0 0 0
123228 1 1 0 0 0
126229 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008116
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]4([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([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([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])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])OC(=O)C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H103N17O25S/c1-42-70(99-78(117)59(37-65(84)105)89-67(107)40-87-71(110)57(88-43(2)101)33-44-13-19-48(102)20-14-44)81(120)93-56(29-32-126-3)75(114)90-53-11-6-7-30-85-66(106)27-25-54(74(113)97-62(83(122)123)35-46-17-23-50(104)24-18-46)91-73(112)55-26-28-68(108)124-41-63(98-80(119)64-12-8-31-100(64)82(121)61(96-72(53)111)34-45-15-21-49(103)22-16-45)79(118)95-60(38-69(109)125-42)77(116)94-58(76(115)92-55)36-47-39-86-52-10-5-4-9-51(47)52/h4-5,9-10,13-24,39,42,53-64,70,86,102-104H,6-8,11-12,25-38,40-41H2,1-3H3,(H2,84,105)(H,85,106)(H,87,110)(H,88,101)(H,89,107)(H,90,114)(H,91,112)(H,92,115)(H,93,120)(H,94,116)(H,95,118)(H,96,111)(H,97,113)(H,98,119)(H,99,117)(H,122,123)/t42-,53-,54-,55-,56+,57+,58-,59-,60+,61+,62-,63-,64+,70+/m1/s1
> <INCHI_KEY>
FNVONONIUIBRLO-UHFFFAOYSA-N
> <FORMULA>
C83H103N17O25S
> <MOLECULAR_WEIGHT>
1770.89
> <EXACT_MASS>
1769.703173059
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
229
> <JCHEM_AVERAGE_POLARIZABILITY>
182.55532766495176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(1R,4S,10S,13R,19R,22R,25S,29R,30S,44R)-30-[(2R)-3-carbamoyl-2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido]-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-33-[2-(methylsulfanyl)ethyl]-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
> <ALOGPS_LOGP>
0.67
> <JCHEM_LOGP>
-4.800789338666666
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.005361432069163
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5562657511413485
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586613775
> <JCHEM_POLAR_SURFACE_AREA>
637.1800000000001
> <JCHEM_REFRACTIVITY>
440.70430000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(1R,4S,10S,13R,19R,22R,25S,29R,30S,44R)-30-[(2R)-3-carbamoyl-2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-[2-(methylsulfanyl)ethyl]-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008116 (Microviridin K)
RDKit 3D
229237 0 0 0 0 0 0 0 0999 V2000
3.7713 6.6150 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 5.8644 -1.5961 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 4.1335 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5636 3.6659 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 2.3188 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8116 1.5913 -0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 0.9018 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 1.2479 -3.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 -0.1129 -1.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5597 0.2604 -0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -0.6489 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -1.8903 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3581 0.0196 1.1383 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3922 -0.5983 2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 -2.0174 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2292 -2.9124 1.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1461 -2.5896 3.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6476 -0.3220 0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6771 0.6452 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4044 1.8097 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9361 0.1060 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1477 -0.2074 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8376 -1.2436 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6314 -1.1537 -1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5753 -2.4948 -1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0280 -3.5534 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4369 -3.5944 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7055 -4.3089 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2913 -4.3854 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7579 -3.8047 3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4249 -3.9142 4.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5629 -3.0794 3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0108 -3.0272 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9590 -2.2515 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6969 -1.4510 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1341 -1.2155 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2316 -0.8501 0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -1.4235 -1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1140 -1.3465 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 -1.6133 -2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 -2.0332 -2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 -3.2614 -2.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 -1.0484 -2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 -1.4346 -1.8413 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.7988 0.9011 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 1.8231 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0914 1.1165 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 1.0822 -2.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4808 -0.0667 -3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 0.0591 -4.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6529 -3.0737 -1.8059 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7320 -4.0107 -2.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6892 -6.1164 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 -7.1653 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 -7.9491 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 -9.2768 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6015 -9.9191 -1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 -9.3826 -2.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 -8.0565 -2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -7.4227 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -3.8369 -1.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 -2.7431 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -2.9793 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 -3.4635 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1290 -4.7034 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2808 -3.0937 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4248 -1.8256 0.9792 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7916 -1.4923 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9168 -0.4145 2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9140 -2.3425 1.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1813 -1.5889 1.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8404 -1.3230 2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5153 -2.5525 3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6903 -3.5693 3.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3699 -4.8228 3.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7536 -4.9176 3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3457 -6.1743 3.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5203 -3.8556 3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9253 -2.6384 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9544 -2.5626 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6919 -3.4389 0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6868 -2.3910 -1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3811 -1.3680 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 -0.1578 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -0.5507 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -1.7071 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 0.3188 2.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 1.7508 2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 2.1782 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 3.0228 2.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 4.3491 2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 4.4651 1.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2192 3.3764 1.9174 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 2.3166 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 1.1239 1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 4.4752 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3002 3.3322 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 5.4946 -1.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 6.6127 -0.6587 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1342 7.8291 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 9.0288 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 10.1239 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 11.2764 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 11.3404 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 12.5636 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 10.2144 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 9.0738 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 6.7059 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 7.4196 -2.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 5.9555 -1.9221 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 6.5020 -2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0449 5.2883 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 4.3367 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 4.5080 -1.6131 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4409 3.7672 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 4.2888 -3.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 2.6922 -2.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 7.5090 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 5.8997 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 6.8029 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 3.6701 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 3.6590 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0784 4.4180 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 3.6879 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 1.7531 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 1.5868 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 -0.4179 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 1.2835 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2271 1.0644 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 -0.1122 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 -0.2061 3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7549 -3.8214 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1588 -2.7619 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8030 -1.3248 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8228 -0.8032 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4726 0.7616 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0303 0.2898 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3269 -2.7887 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7609 -4.4906 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8875 -3.0779 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0576 -4.7942 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2425 -4.9459 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1314 -4.7166 5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1322 -2.6007 4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008116 (Microviridin K)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 3.771 6.615 0.070 0.00 0.00 C+0 HETATM 2 S UNK 0 3.524 5.864 -1.596 0.00 0.00 S+0 HETATM 3 C UNK 0 3.138 4.133 -1.414 0.00 0.00 C+0 HETATM 4 C UNK 0 3.564 3.666 -0.019 0.00 0.00 C+0 HETATM 5 C UNK 0 2.895 2.319 0.225 0.00 0.00 C+0 HETATM 6 N UNK 0 2.812 1.591 -0.960 0.00 0.00 N+0 HETATM 7 C UNK 0 3.686 0.902 -1.803 0.00 0.00 C+0 HETATM 8 O UNK 0 3.638 1.248 -3.065 0.00 0.00 O+0 HETATM 9 C UNK 0 4.615 -0.113 -1.425 0.00 0.00 C+0 HETATM 10 N UNK 0 5.560 0.260 -0.472 0.00 0.00 N+0 HETATM 11 C UNK 0 6.323 -0.649 0.360 0.00 0.00 C+0 HETATM 12 O UNK 0 6.126 -1.890 0.372 0.00 0.00 O+0 HETATM 13 C UNK 0 7.358 0.020 1.138 0.00 0.00 C+0 HETATM 14 C UNK 0 7.392 -0.598 2.634 0.00 0.00 C+0 HETATM 15 C UNK 0 7.610 -2.017 2.700 0.00 0.00 C+0 HETATM 16 N UNK 0 8.229 -2.912 1.834 0.00 0.00 N+0 HETATM 17 O UNK 0 7.146 -2.590 3.807 0.00 0.00 O+0 HETATM 18 N UNK 0 8.648 -0.322 0.704 0.00 0.00 N+0 HETATM 19 C UNK 0 9.677 0.645 0.334 0.00 0.00 C+0 HETATM 20 O UNK 0 9.404 1.810 -0.002 0.00 0.00 O+0 HETATM 21 C UNK 0 10.936 0.106 0.340 0.00 0.00 C+0 HETATM 22 N UNK 0 12.148 -0.207 -0.215 0.00 0.00 N+0 HETATM 23 C UNK 0 11.838 -1.244 -1.152 0.00 0.00 C+0 HETATM 24 O UNK 0 10.631 -1.154 -1.784 0.00 0.00 O+0 HETATM 25 C UNK 0 12.575 -2.495 -1.393 0.00 0.00 C+0 HETATM 26 C UNK 0 12.028 -3.553 -0.447 0.00 0.00 C+0 HETATM 27 C UNK 0 12.437 -3.594 0.913 0.00 0.00 C+0 HETATM 28 C UNK 0 13.706 -4.309 1.064 0.00 0.00 C+0 HETATM 29 C UNK 0 14.291 -4.385 2.258 0.00 0.00 C+0 HETATM 30 C UNK 0 13.758 -3.805 3.403 0.00 0.00 C+0 HETATM 31 O UNK 0 14.425 -3.914 4.638 0.00 0.00 O+0 HETATM 32 C UNK 0 12.563 -3.079 3.320 0.00 0.00 C+0 HETATM 33 C UNK 0 12.011 -3.027 2.036 0.00 0.00 C+0 HETATM 34 N UNK 0 13.959 -2.252 -1.270 0.00 0.00 N+0 HETATM 35 C UNK 0 14.697 -1.451 -0.397 0.00 0.00 C+0 HETATM 36 C UNK 0 16.134 -1.216 -0.629 0.00 0.00 C+0 HETATM 37 O UNK 0 14.232 -0.850 0.664 0.00 0.00 O+0 HETATM 38 C UNK 0 3.874 -1.424 -1.176 0.00 0.00 C+0 HETATM 39 C UNK 0 3.114 -1.347 0.109 0.00 0.00 C+0 HETATM 40 O UNK 0 3.134 -1.613 -2.321 0.00 0.00 O+0 HETATM 41 C UNK 0 1.895 -2.033 -2.691 0.00 0.00 C+0 HETATM 42 O UNK 0 1.511 -3.261 -2.904 0.00 0.00 O+0 HETATM 43 C UNK 0 0.807 -1.048 -2.793 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.323 -1.435 -1.841 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.350 -0.391 -0.873 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.799 0.901 -1.205 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.346 1.823 -0.522 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.683 1.341 -2.289 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.091 1.117 -1.751 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.951 1.082 -2.837 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.481 -0.067 -3.361 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.274 0.059 -4.354 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.115 -1.431 -2.895 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.030 -1.709 -1.672 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.653 -3.074 -1.806 0.00 0.00 C+0 HETATM 56 N UNK 0 -4.732 -4.011 -2.380 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.305 -4.106 -2.419 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.675 -4.241 -3.471 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.536 -4.010 -1.131 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.525 -5.407 -0.544 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.714 -6.195 -0.494 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.689 -6.116 0.385 0.00 0.00 C+0 HETATM 63 N UNK 0 -5.561 -7.165 0.361 0.00 0.00 N+0 HETATM 64 C UNK 0 -5.068 -7.949 -0.631 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.412 -9.277 -0.978 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.601 -9.919 -1.795 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.484 -9.383 -2.389 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.133 -8.056 -2.105 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.895 -7.423 -1.217 0.00 0.00 C+0 HETATM 70 N UNK 0 -1.100 -3.837 -1.465 0.00 0.00 N+0 HETATM 71 C UNK 0 -0.241 -2.743 -1.275 0.00 0.00 C+0 HETATM 72 O UNK 0 0.737 -2.979 -0.429 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.393 -3.463 -0.616 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.129 -4.703 -0.368 0.00 0.00 O+0 HETATM 75 N UNK 0 -7.281 -3.094 0.382 0.00 0.00 N+0 HETATM 76 C UNK 0 -7.425 -1.826 0.979 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.792 -1.492 1.479 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.917 -0.415 2.089 0.00 0.00 O+0 HETATM 79 N UNK 0 -9.914 -2.342 1.163 0.00 0.00 N+0 HETATM 80 C UNK 0 -11.181 -1.589 1.181 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.840 -1.323 2.447 0.00 0.00 C+0 HETATM 82 C UNK 0 -12.515 -2.553 3.045 0.00 0.00 C+0 HETATM 83 C UNK 0 -11.690 -3.569 3.393 0.00 0.00 C+0 HETATM 84 C UNK 0 -12.370 -4.823 3.614 0.00 0.00 C+0 HETATM 85 C UNK 0 -13.754 -4.918 3.458 0.00 0.00 C+0 HETATM 86 O UNK 0 -14.346 -6.174 3.666 0.00 0.00 O+0 HETATM 87 C UNK 0 -14.520 -3.856 3.141 0.00 0.00 C+0 HETATM 88 C UNK 0 -13.925 -2.638 2.937 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.954 -2.563 0.259 0.00 0.00 C+0 HETATM 90 O UNK 0 -12.692 -3.439 0.652 0.00 0.00 O+0 HETATM 91 O UNK 0 -11.687 -2.391 -1.111 0.00 0.00 O+0 HETATM 92 C UNK 0 -6.381 -1.368 1.872 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.561 -0.158 1.406 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.177 -0.551 1.748 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.732 -1.707 1.384 0.00 0.00 O+0 HETATM 96 N UNK 0 -3.306 0.319 2.399 0.00 0.00 N+0 HETATM 97 C UNK 0 -3.474 1.751 2.319 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.116 2.178 1.714 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.305 3.023 2.666 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.006 4.349 2.016 0.00 0.00 C+0 HETATM 101 C UNK 0 0.383 4.465 1.412 0.00 0.00 C+0 HETATM 102 N UNK 0 1.219 3.376 1.917 0.00 0.00 N+0 HETATM 103 C UNK 0 1.864 2.317 1.263 0.00 0.00 C+0 HETATM 104 O UNK 0 1.504 1.124 1.646 0.00 0.00 O+0 HETATM 105 C UNK 0 0.238 4.475 -0.023 0.00 0.00 C+0 HETATM 106 O UNK 0 0.300 3.332 -0.518 0.00 0.00 O+0 HETATM 107 N UNK 0 0.065 5.495 -1.000 0.00 0.00 N+0 HETATM 108 C UNK 0 -0.752 6.613 -0.659 0.00 0.00 C+0 HETATM 109 C UNK 0 0.134 7.829 -0.618 0.00 0.00 C+0 HETATM 110 C UNK 0 -0.620 9.029 -0.124 0.00 0.00 C+0 HETATM 111 C UNK 0 0.136 10.124 0.195 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.553 11.276 0.524 0.00 0.00 C+0 HETATM 113 C UNK 0 -1.948 11.340 0.549 0.00 0.00 C+0 HETATM 114 O UNK 0 -2.560 12.564 0.882 0.00 0.00 O+0 HETATM 115 C UNK 0 -2.666 10.214 0.191 0.00 0.00 C+0 HETATM 116 C UNK 0 -1.958 9.074 -0.138 0.00 0.00 C+0 HETATM 117 C UNK 0 -1.719 6.706 -1.822 0.00 0.00 C+0 HETATM 118 O UNK 0 -1.310 7.420 -2.803 0.00 0.00 O+0 HETATM 119 N UNK 0 -2.902 5.955 -1.922 0.00 0.00 N+0 HETATM 120 C UNK 0 -4.216 6.502 -2.314 0.00 0.00 C+0 HETATM 121 C UNK 0 -5.045 5.288 -2.569 0.00 0.00 C+0 HETATM 122 C UNK 0 -4.544 4.337 -1.511 0.00 0.00 C+0 HETATM 123 C UNK 0 -3.043 4.508 -1.613 0.00 0.00 C+0 HETATM 124 C UNK 0 -2.441 3.767 -2.744 0.00 0.00 C+0 HETATM 125 O UNK 0 -2.802 4.289 -3.896 0.00 0.00 O+0 HETATM 126 N UNK 0 -1.526 2.692 -2.752 0.00 0.00 N+0 HETATM 127 H UNK 0 4.343 7.509 -0.123 0.00 0.00 H+0 HETATM 128 H UNK 0 4.441 5.900 0.662 0.00 0.00 H+0 HETATM 129 H UNK 0 2.856 6.803 0.610 0.00 0.00 H+0 HETATM 130 H UNK 0 2.319 3.670 -1.879 0.00 0.00 H+0 HETATM 131 H UNK 0 4.088 3.659 -2.060 0.00 0.00 H+0 HETATM 132 H UNK 0 3.078 4.418 0.717 0.00 0.00 H+0 HETATM 133 H UNK 0 4.599 3.688 0.113 0.00 0.00 H+0 HETATM 134 H UNK 0 3.782 1.753 0.816 0.00 0.00 H+0 HETATM 135 H UNK 0 1.792 1.587 -1.371 0.00 0.00 H+0 HETATM 136 H UNK 0 5.254 -0.418 -2.337 0.00 0.00 H+0 HETATM 137 H UNK 0 5.740 1.284 -0.306 0.00 0.00 H+0 HETATM 138 H UNK 0 7.227 1.064 1.271 0.00 0.00 H+0 HETATM 139 H UNK 0 8.385 -0.112 2.963 0.00 0.00 H+0 HETATM 140 H UNK 0 6.553 -0.206 3.144 0.00 0.00 H+0 HETATM 141 H UNK 0 7.755 -3.821 1.569 0.00 0.00 H+0 HETATM 142 H UNK 0 9.159 -2.762 1.395 0.00 0.00 H+0 HETATM 143 H UNK 0 8.803 -1.325 0.363 0.00 0.00 H+0 HETATM 144 H UNK 0 10.823 -0.803 1.214 0.00 0.00 H+0 HETATM 145 H UNK 0 11.473 0.762 1.381 0.00 0.00 H+0 HETATM 146 H UNK 0 13.030 0.290 -0.185 0.00 0.00 H+0 HETATM 147 H UNK 0 12.327 -2.789 -2.453 0.00 0.00 H+0 HETATM 148 H UNK 0 11.761 -4.491 -0.886 0.00 0.00 H+0 HETATM 149 H UNK 0 10.887 -3.078 -0.346 0.00 0.00 H+0 HETATM 150 H UNK 0 14.058 -4.794 0.150 0.00 0.00 H+0 HETATM 151 H UNK 0 15.242 -4.946 2.377 0.00 0.00 H+0 HETATM 152 H UNK 0 14.131 -4.717 5.171 0.00 0.00 H+0 HETATM 153 H UNK 0 12.132 -2.601 4.169 0.00 0.00 H+0 HETATM 154 H UNK 0 11.014 -2.503 2.115 0.00 0.00 H+0 HETATM 155 H UNK 0 14.575 -2.889 -1.923 0.00 0.00 H+0 HETATM 156 H UNK 0 16.252 -0.077 -0.604 0.00 0.00 H+0 HETATM 157 H UNK 0 16.823 -1.678 0.025 0.00 0.00 H+0 HETATM 158 H UNK 0 16.307 -1.490 -1.722 0.00 0.00 H+0 HETATM 159 H UNK 0 4.636 -2.205 -1.147 0.00 0.00 H+0 HETATM 160 H UNK 0 3.138 -2.334 0.588 0.00 0.00 H+0 HETATM 161 H UNK 0 2.066 -1.072 -0.122 0.00 0.00 H+0 HETATM 162 H UNK 0 3.453 -0.567 0.815 0.00 0.00 H+0 HETATM 163 H UNK 0 1.159 -0.039 -2.607 0.00 0.00 H+0 HETATM 164 H UNK 0 0.376 -1.076 -3.822 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.283 -1.285 -2.466 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.106 -0.559 0.125 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.513 0.657 -3.124 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.366 1.781 -0.945 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.026 0.101 -1.277 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.089 -1.554 -2.574 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.420 -2.160 -3.655 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.480 -1.626 -0.776 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.834 -0.949 -1.716 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.425 -2.902 -2.640 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.204 -4.845 -2.895 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.921 -3.316 -0.436 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.273 -5.228 0.602 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.647 -5.981 -0.860 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.778 -5.299 1.135 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.456 -7.250 0.831 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.238 -9.736 -0.442 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.743 -10.999 -1.986 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.860 -9.889 -3.132 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.298 -7.548 -2.573 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.672 -4.722 -1.911 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.944 -3.857 0.768 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.446 -1.045 0.030 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.837 -3.319 0.993 0.00 0.00 H+0 HETATM 189 H UNK 0 -11.096 -0.661 0.633 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.099 -1.015 3.195 0.00 0.00 H+0 HETATM 191 H UNK 0 -12.602 -0.519 2.327 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.639 -3.496 3.518 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.745 -5.624 3.875 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.426 -6.668 2.718 0.00 0.00 H+0 HETATM 195 H UNK 0 -15.591 -3.914 3.102 0.00 0.00 H+0 HETATM 196 H UNK 0 -14.458 -1.762 2.681 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.746 -2.334 -1.518 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.657 -2.265 1.953 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.692 -1.150 2.900 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.663 0.092 0.342 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.885 0.748 1.942 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.539 -0.078 3.001 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.310 2.039 1.659 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.605 2.214 3.286 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.364 2.717 0.798 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.509 1.253 1.518 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.982 3.248 3.553 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.459 2.457 3.050 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.116 5.166 2.749 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.794 4.497 1.267 0.00 0.00 H+0 HETATM 211 H UNK 0 0.875 5.411 1.708 0.00 0.00 H+0 HETATM 212 H UNK 0 1.294 3.453 3.000 0.00 0.00 H+0 HETATM 213 H UNK 0 0.545 5.405 -1.892 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.258 6.559 0.301 0.00 0.00 H+0 HETATM 215 H UNK 0 0.238 8.108 -1.771 0.00 0.00 H+0 HETATM 216 H UNK 0 1.139 7.724 -0.280 0.00 0.00 H+0 HETATM 217 H UNK 0 1.194 10.122 0.250 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.024 12.180 0.797 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.539 12.712 0.878 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.752 10.250 0.178 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.542 8.191 -0.345 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.706 7.136 -1.561 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.076 7.128 -3.234 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.979 4.848 -3.566 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.117 5.530 -2.327 0.00 0.00 H+0 HETATM 226 H UNK 0 -4.832 4.762 -0.509 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.937 3.338 -1.628 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.632 4.248 -0.673 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.544 2.878 -3.170 0.00 0.00 H+0 CONECT 1 2 127 128 129 CONECT 2 1 3 CONECT 3 2 4 130 131 CONECT 4 3 5 132 133 CONECT 5 4 6 103 134 CONECT 6 5 7 135 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 38 136 CONECT 10 9 11 137 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 138 CONECT 14 13 15 139 140 CONECT 15 14 16 17 CONECT 16 15 141 142 CONECT 17 15 CONECT 18 13 19 143 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 144 145 CONECT 22 21 23 146 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 34 147 CONECT 26 25 27 148 149 CONECT 27 26 28 33 CONECT 28 27 29 150 CONECT 29 28 30 151 CONECT 30 29 31 32 CONECT 31 30 152 CONECT 32 30 33 153 CONECT 33 32 27 154 CONECT 34 25 35 155 CONECT 35 34 36 37 CONECT 36 35 156 157 158 CONECT 37 35 CONECT 38 9 39 40 159 CONECT 39 38 160 161 162 CONECT 40 38 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 163 164 CONECT 44 43 45 71 165 CONECT 45 44 46 166 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 126 167 CONECT 49 48 50 168 169 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 170 171 CONECT 54 53 55 172 173 CONECT 55 54 56 73 174 CONECT 56 55 57 175 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 70 176 CONECT 60 59 61 177 178 CONECT 61 60 62 69 CONECT 62 61 63 179 CONECT 63 62 64 180 CONECT 64 63 65 69 CONECT 65 64 66 181 CONECT 66 65 67 182 CONECT 67 66 68 183 CONECT 68 67 69 184 CONECT 69 68 61 64 CONECT 70 59 71 185 CONECT 71 70 72 44 CONECT 72 71 CONECT 73 55 74 75 CONECT 74 73 CONECT 75 73 76 186 CONECT 76 75 77 92 187 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 188 CONECT 80 79 81 89 189 CONECT 81 80 82 190 191 CONECT 82 81 83 88 CONECT 83 82 84 192 CONECT 84 83 85 193 CONECT 85 84 86 87 CONECT 86 85 194 CONECT 87 85 88 195 CONECT 88 87 82 196 CONECT 89 80 90 91 CONECT 90 89 CONECT 91 89 197 CONECT 92 76 93 198 199 CONECT 93 92 94 200 201 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 202 CONECT 97 96 98 203 204 CONECT 98 97 99 205 206 CONECT 99 98 100 207 208 CONECT 100 99 101 209 210 CONECT 101 100 102 105 211 CONECT 102 101 103 212 CONECT 103 102 104 5 CONECT 104 103 CONECT 105 101 106 107 CONECT 106 105 CONECT 107 105 108 213 CONECT 108 107 109 117 214 CONECT 109 108 110 215 216 CONECT 110 109 111 116 CONECT 111 110 112 217 CONECT 112 111 113 218 CONECT 113 112 114 115 CONECT 114 113 219 CONECT 115 113 116 220 CONECT 116 115 110 221 CONECT 117 108 118 119 CONECT 118 117 CONECT 119 117 120 123 CONECT 120 119 121 222 223 CONECT 121 120 122 224 225 CONECT 122 121 123 226 227 CONECT 123 122 124 119 228 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 48 229 CONECT 127 1 CONECT 128 1 CONECT 129 1 CONECT 130 3 CONECT 131 3 CONECT 132 4 CONECT 133 4 CONECT 134 5 CONECT 135 6 CONECT 136 9 CONECT 137 10 CONECT 138 13 CONECT 139 14 CONECT 140 14 CONECT 141 16 CONECT 142 16 CONECT 143 18 CONECT 144 21 CONECT 145 21 CONECT 146 22 CONECT 147 25 CONECT 148 26 CONECT 149 26 CONECT 150 28 CONECT 151 29 CONECT 152 31 CONECT 153 32 CONECT 154 33 CONECT 155 34 CONECT 156 36 CONECT 157 36 CONECT 158 36 CONECT 159 38 CONECT 160 39 CONECT 161 39 CONECT 162 39 CONECT 163 43 CONECT 164 43 CONECT 165 44 CONECT 166 45 CONECT 167 48 CONECT 168 49 CONECT 169 49 CONECT 170 53 CONECT 171 53 CONECT 172 54 CONECT 173 54 CONECT 174 55 CONECT 175 56 CONECT 176 59 CONECT 177 60 CONECT 178 60 CONECT 179 62 CONECT 180 63 CONECT 181 65 CONECT 182 66 CONECT 183 67 CONECT 184 68 CONECT 185 70 CONECT 186 75 CONECT 187 76 CONECT 188 79 CONECT 189 80 CONECT 190 81 CONECT 191 81 CONECT 192 83 CONECT 193 84 CONECT 194 86 CONECT 195 87 CONECT 196 88 CONECT 197 91 CONECT 198 92 CONECT 199 92 CONECT 200 93 CONECT 201 93 CONECT 202 96 CONECT 203 97 CONECT 204 97 CONECT 205 98 CONECT 206 98 CONECT 207 99 CONECT 208 99 CONECT 209 100 CONECT 210 100 CONECT 211 101 CONECT 212 102 CONECT 213 107 CONECT 214 108 CONECT 215 109 CONECT 216 109 CONECT 217 111 CONECT 218 112 CONECT 219 114 CONECT 220 115 CONECT 221 116 CONECT 222 120 CONECT 223 120 CONECT 224 121 CONECT 225 121 CONECT 226 122 CONECT 227 122 CONECT 228 123 CONECT 229 126 MASTER 0 0 0 0 0 0 0 0 229 0 474 0 END SMILES for NP0008116 (Microviridin K)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]4([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([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([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])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])OC(=O)C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0008116 (Microviridin K)InChI=1S/C83H103N17O25S/c1-42-70(99-78(117)59(37-65(84)105)89-67(107)40-87-71(110)57(88-43(2)101)33-44-13-19-48(102)20-14-44)81(120)93-56(29-32-126-3)75(114)90-53-11-6-7-30-85-66(106)27-25-54(74(113)97-62(83(122)123)35-46-17-23-50(104)24-18-46)91-73(112)55-26-28-68(108)124-41-63(98-80(119)64-12-8-31-100(64)82(121)61(96-72(53)111)34-45-15-21-49(103)22-16-45)79(118)95-60(38-69(109)125-42)77(116)94-58(76(115)92-55)36-47-39-86-52-10-5-4-9-51(47)52/h4-5,9-10,13-24,39,42,53-64,70,86,102-104H,6-8,11-12,25-38,40-41H2,1-3H3,(H2,84,105)(H,85,106)(H,87,110)(H,88,101)(H,89,107)(H,90,114)(H,91,112)(H,92,115)(H,93,120)(H,94,116)(H,95,118)(H,96,111)(H,97,113)(H,98,119)(H,99,117)(H,122,123)/t42-,53-,54-,55-,56+,57+,58-,59-,60+,61+,62-,63-,64+,70+/m1/s1 3D Structure for NP0008116 (Microviridin K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H103N17O25S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1770.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1769.70317 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(1R,4S,10S,13R,19R,22R,25S,29R,30S,44R)-30-[(2R)-3-carbamoyl-2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido]-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-33-[2-(methylsulfanyl)ethyl]-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(1R,4S,10S,13R,19R,22R,25S,29R,30S,44R)-30-[(2R)-3-carbamoyl-2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}propanamido]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-[2-(methylsulfanyl)ethyl]-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCCC1NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(C)=O)C(C)OC(=O)CC2NC(=O)C3COC(=O)CCC(NC(=O)C(CC4=CNC5=CC=CC=C45)NC2=O)C(=O)NC(CCC(=O)NCCCCC(NC1=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)N3)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H103N17O25S/c1-42-70(99-78(117)59(37-65(84)105)89-67(107)40-87-71(110)57(88-43(2)101)33-44-13-19-48(102)20-14-44)81(120)93-56(29-32-126-3)75(114)90-53-11-6-7-30-85-66(106)27-25-54(74(113)97-62(83(122)123)35-46-17-23-50(104)24-18-46)91-73(112)55-26-28-68(108)124-41-63(98-80(119)64-12-8-31-100(64)82(121)61(96-72(53)111)34-45-15-21-49(103)22-16-45)79(118)95-60(38-69(109)125-42)77(116)94-58(76(115)92-55)36-47-39-86-52-10-5-4-9-51(47)52/h4-5,9-10,13-24,39,42,53-64,70,86,102-104H,6-8,11-12,25-38,40-41H2,1-3H3,(H2,84,105)(H,85,106)(H,87,110)(H,88,101)(H,89,107)(H,90,114)(H,91,112)(H,92,115)(H,93,120)(H,94,116)(H,95,118)(H,96,111)(H,97,113)(H,98,119)(H,99,117)(H,122,123) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FNVONONIUIBRLO-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028706 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684736 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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