Showing NP-Card for Microviridin J (NP0004739)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:09:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Microviridin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Microviridin J is found in Microcystis. Microviridin J was first documented in 2003 (PMID: 12956505). Based on a literature review very few articles have been published on (2S)-2-({[(1S,4S,10S,13S,19R,22S,29R,30R,44S)-33-(3-carbamimidamidopropyl)-30-{[(2S)-1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylpentylidene}amino)propylidene]amino}-2,11,21,24,31,34,41,46,48-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2¹³,²⁵.0⁶,¹⁰]Octatetraconta-2,11,20,23,31,34,40,45,47-nonaen-44-yl](hydroxy)methylidene}amino)-3-(1H-indol-2-yl)propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004739 (Microviridin J)
Mrv1652307012117543D
226234 0 0 0 0 999 V2000
-11.5803 -6.3642 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7909 -4.8621 0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0
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-13.6729 -1.7223 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0195 -1.1897 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3203 -1.5743 -2.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5194 -2.1549 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8608 -1.1621 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1660 -2.5361 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1796 -1.7900 0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9245 -2.5114 2.2374 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4565 -3.7844 1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 -1.7591 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
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58 50 1 0 0 0 0
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80 76 1 0 0 0 0
91 85 1 0 0 0 0
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29152 1 0 0 0 0
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115223 1 0 0 0 0
116224 1 0 0 0 0
117225 1 0 0 0 0
121226 1 0 0 0 0
M END
3D MOL for NP0004739 (Microviridin J)
RDKit 3D
226234 0 0 0 0 0 0 0 0999 V2000
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108119 1 0
119120 2 0
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103 19 1 0
118110 1 0
93 34 1 0
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30153 1 0
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117225 1 0
121226 1 0
M END
3D SDF for NP0004739 (Microviridin J)
Mrv1652307012117543D
226234 0 0 0 0 999 V2000
-11.5803 -6.3642 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2539 0.3965 1.0876 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.9242 0.0168 0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0148 -0.1560 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0
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15.3399 0.2437 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2116 0.7225 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1946 1.1282 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3407 1.2308 2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4294 -1.5802 -0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2492 -1.2541 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
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83 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
72 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
98105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
108119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
103 19 1 0 0 0 0
118110 1 0 0 0 0
93 34 1 0 0 0 0
118113 1 0 0 0 0
58 50 1 0 0 0 0
121 65 1 0 0 0 0
57 52 1 0 0 0 0
80 76 1 0 0 0 0
91 85 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
2125 1 0 0 0 0
2126 1 0 0 0 0
3127 1 6 0 0 0
4128 1 0 0 0 0
4129 1 0 0 0 0
4130 1 0 0 0 0
5131 1 6 0 0 0
6132 1 0 0 0 0
8133 1 0 0 0 0
8134 1 0 0 0 0
8135 1 0 0 0 0
12136 1 0 0 0 0
13137 1 1 0 0 0
14138 1 0 0 0 0
14139 1 0 0 0 0
15140 1 0 0 0 0
18141 1 0 0 0 0
19142 1 6 0 0 0
22143 1 0 0 0 0
23144 1 1 0 0 0
24145 1 0 0 0 0
24146 1 0 0 0 0
25147 1 0 0 0 0
25148 1 0 0 0 0
26149 1 0 0 0 0
26150 1 0 0 0 0
27151 1 0 0 0 0
29152 1 0 0 0 0
30153 1 0 0 0 0
30154 1 0 0 0 0
33155 1 0 0 0 0
34156 1 1 0 0 0
35157 1 0 0 0 0
35158 1 0 0 0 0
36159 1 0 0 0 0
36160 1 0 0 0 0
37161 1 0 0 0 0
37162 1 0 0 0 0
38163 1 0 0 0 0
38164 1 0 0 0 0
39165 1 0 0 0 0
42166 1 0 0 0 0
42167 1 0 0 0 0
43168 1 0 0 0 0
43169 1 0 0 0 0
44170 1 6 0 0 0
47171 1 0 0 0 0
48172 1 1 0 0 0
49173 1 0 0 0 0
49174 1 0 0 0 0
51175 1 0 0 0 0
53176 1 0 0 0 0
54177 1 0 0 0 0
55178 1 0 0 0 0
56179 1 0 0 0 0
58180 1 0 0 0 0
61181 1 0 0 0 0
62182 1 0 0 0 0
65183 1 1 0 0 0
66184 1 0 0 0 0
66185 1 0 0 0 0
67186 1 0 0 0 0
67187 1 0 0 0 0
71188 1 0 0 0 0
71189 1 0 0 0 0
72190 1 6 0 0 0
73191 1 0 0 0 0
76192 1 6 0 0 0
77193 1 0 0 0 0
77194 1 0 0 0 0
78195 1 0 0 0 0
78196 1 0 0 0 0
79197 1 0 0 0 0
79198 1 0 0 0 0
83199 1 6 0 0 0
84200 1 0 0 0 0
84201 1 0 0 0 0
86202 1 0 0 0 0
87203 1 0 0 0 0
89204 1 0 0 0 0
90205 1 0 0 0 0
91206 1 0 0 0 0
92207 1 0 0 0 0
97208 1 0 0 0 0
98209 1 6 0 0 0
99210 1 0 0 0 0
99211 1 0 0 0 0
103212 1 1 0 0 0
104213 1 0 0 0 0
104214 1 0 0 0 0
104215 1 0 0 0 0
107216 1 0 0 0 0
108217 1 1 0 0 0
109218 1 0 0 0 0
109219 1 0 0 0 0
111220 1 0 0 0 0
112221 1 0 0 0 0
114222 1 0 0 0 0
115223 1 0 0 0 0
116224 1 0 0 0 0
117225 1 0 0 0 0
121226 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004739
> <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])(N([H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(OC(=O)C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([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])C2=C([H])C([H])=C([H])C([H])=C2N1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H105N19O22/c1-5-40(2)65(86-42(4)101)76(115)96-59(38-100)73(112)98-66-41(3)121-64(105)36-56-72(111)92-55(34-45-37-85-50-17-9-7-15-48(45)50)71(110)90-54-26-28-63(104)120-39-60(74(113)93-56)97-75(114)61-20-13-31-99(61)78(117)57(32-43-21-23-47(102)24-22-43)94-68(107)51(88-67(106)52(91-77(66)116)19-12-30-84-80(81)82)18-10-11-29-83-62(103)27-25-53(89-69(54)108)70(109)95-58(79(118)119)35-46-33-44-14-6-8-16-49(44)87-46/h6-9,14-17,21-24,33,37,40-41,51-61,65-66,85,87,100,102H,5,10-13,18-20,25-32,34-36,38-39H2,1-4H3,(H,83,103)(H,86,101)(H,88,106)(H,89,108)(H,90,110)(H,91,116)(H,92,111)(H,93,113)(H,94,107)(H,95,109)(H,96,115)(H,97,114)(H,98,112)(H,118,119)(H4,81,82,84)/t40-,41-,51+,52-,53+,54-,55+,56-,57+,58+,59+,60+,61+,65-,66-/m1/s1
> <INCHI_KEY>
UJWZCJCSZSBGRS-DCVOKETJSA-N
> <FORMULA>
C80H105N19O22
> <MOLECULAR_WEIGHT>
1684.831
> <EXACT_MASS>
1683.768156097
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
226
> <JCHEM_AVERAGE_POLARIZABILITY>
175.78288235137768
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(4S,10S,13S,19R,22S,25R,29R,30R,33R,44S)-33-(3-carbamimidamidopropyl)-30-[(2S)-2-[(2R,3R)-2-acetamido-3-methylpentanamido]-3-hydroxypropanamido]-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-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-(1H-indol-2-yl)propanoic acid
> <ALOGPS_LOGP>
0.30
> <JCHEM_LOGP>
-6.428407056988172
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.439982960825073
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4140792677089316
> <JCHEM_PKA_STRONGEST_BASIC>
12.157991621963625
> <JCHEM_POLAR_SURFACE_AREA>
622.45
> <JCHEM_REFRACTIVITY>
434.0142000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(4S,10S,13S,19R,22S,25R,29R,30R,33R,44S)-33-(3-carbamimidamidopropyl)-30-[(2S)-2-[(2R,3R)-2-acetamido-3-methylpentanamido]-3-hydroxypropanamido]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-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-(1H-indol-2-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004739 (Microviridin J)
RDKit 3D
226234 0 0 0 0 0 0 0 0999 V2000
-11.5803 -6.3642 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7909 -4.8621 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4484 -4.3866 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3217 -5.0525 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5441 -2.9008 -0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8414 -2.3666 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6729 -1.7223 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0195 -1.1897 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3203 -1.5743 -2.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5194 -2.1549 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8608 -1.1621 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1660 -2.5361 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1796 -1.7900 0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9245 -2.5114 2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 -3.7844 1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8986 -1.7591 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7539 -2.3656 -0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 -1.0599 0.6871 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -0.9962 0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0664 0.3432 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 0.5447 -1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 1.3913 0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 2.1431 1.4604 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5055 3.4684 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7055 3.2859 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 4.7076 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 5.5492 0.8539 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7503 6.9261 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8231 7.4313 1.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8501 7.7946 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 2.3809 2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 1.5986 3.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 3.2280 2.6483 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 3.2514 2.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1219 1.9409 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.0856 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 0.3851 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 0.9938 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 1.6369 1.6463 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 1.6295 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0921 2.6954 1.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2539 0.3965 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4714 0.3798 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3805 -0.6083 -0.9901 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6260 -0.8662 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7864 -1.8848 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6460 0.1305 -0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9242 0.0168 0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0148 -0.1560 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3349 -0.2793 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9324 -1.4656 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1776 -1.1190 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1835 -1.9189 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3498 -1.2927 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5032 0.0578 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5108 0.8603 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3399 0.2437 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2116 0.7225 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1946 1.1282 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3319 2.0496 1.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3407 1.2308 2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8517 -1.7519 -1.6606 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 -2.9839 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1690 -3.9812 -1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 -3.5012 -1.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2222 -2.7557 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -1.5802 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -1.2541 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 -1.2614 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -0.9260 -2.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 0.0947 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 0.4824 -3.1260 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3417 1.8114 -3.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 2.9686 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 3.2764 -1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 4.0147 -2.6460 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2517 3.6862 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 4.9810 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 5.9712 -2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6755 5.3576 -2.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 5.8562 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 6.5138 -2.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 5.8680 -0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8505 7.1980 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 8.3938 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 8.7725 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 9.8881 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 10.7005 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 11.8404 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 10.3120 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 9.1753 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 5.5684 0.9039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 4.4266 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 4.3472 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -0.4856 -3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 -0.1844 -3.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 -1.5231 -2.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -2.9018 -2.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0959 -3.7302 -1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -3.7377 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 -4.5253 0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 -3.0451 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 -1.7675 0.8725 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0633 -1.8331 2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 -3.1516 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 -2.3432 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 -4.0628 -0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 -4.8480 -1.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3358 -6.0610 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 -7.0498 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5554 -7.2798 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -8.2731 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -8.6747 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 -9.6771 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -9.9228 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -9.1651 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -8.1732 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 -7.9323 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 -4.1389 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 -3.7740 -3.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -3.8406 -2.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.4597 -6.6245 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6625 -6.6878 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0816 -4.4053 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.2802 -4.5031 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4583 -6.1108 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5425 1.7372 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 1.6460 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 4.0931 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 3.9955 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5188 2.8735 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2456 5.1580 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9550 4.6774 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4238 5.1882 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0511 8.4414 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 8.4015 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 7.7976 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 4.1115 3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 3.3089 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 2.0895 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 1.3703 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 1.6220 3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 0.2852 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -0.6805 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 0.4029 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004739 (Microviridin J)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 -11.580 -6.364 0.974 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.791 -4.862 0.883 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.448 -4.387 -0.508 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.322 -5.053 -1.547 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.544 -2.901 -0.620 0.00 0.00 C+0 HETATM 6 N UNK 0 -12.841 -2.367 -0.336 0.00 0.00 N+0 HETATM 7 C UNK 0 -13.673 -1.722 -1.305 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.020 -1.190 -0.926 0.00 0.00 C+0 HETATM 9 O UNK 0 -13.320 -1.574 -2.497 0.00 0.00 O+0 HETATM 10 C UNK 0 -10.519 -2.155 0.164 0.00 0.00 C+0 HETATM 11 O UNK 0 -10.861 -1.162 0.866 0.00 0.00 O+0 HETATM 12 N UNK 0 -9.166 -2.536 0.136 0.00 0.00 N+0 HETATM 13 C UNK 0 -8.180 -1.790 0.890 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.925 -2.511 2.237 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.457 -3.784 1.949 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.899 -1.759 0.180 0.00 0.00 C+0 HETATM 17 O UNK 0 -6.754 -2.366 -0.917 0.00 0.00 O+0 HETATM 18 N UNK 0 -5.790 -1.060 0.687 0.00 0.00 N+0 HETATM 19 C UNK 0 -4.509 -0.996 0.044 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.066 0.343 -0.378 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.284 0.545 -1.645 0.00 0.00 O+0 HETATM 22 N UNK 0 -3.477 1.391 0.305 0.00 0.00 N+0 HETATM 23 C UNK 0 -3.886 2.143 1.460 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.505 3.468 0.989 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.705 3.286 0.154 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.133 4.708 -0.270 0.00 0.00 C+0 HETATM 27 N UNK 0 -6.430 5.549 0.854 0.00 0.00 N+0 HETATM 28 C UNK 0 -6.750 6.926 0.684 0.00 0.00 C+0 HETATM 29 N UNK 0 -7.823 7.431 1.138 0.00 0.00 N+0 HETATM 30 N UNK 0 -5.850 7.795 -0.026 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.877 2.381 2.509 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.082 1.599 3.553 0.00 0.00 O+0 HETATM 33 N UNK 0 -1.783 3.228 2.648 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.425 3.251 2.203 0.00 0.00 C+0 HETATM 35 C UNK 0 0.122 1.941 1.705 0.00 0.00 C+0 HETATM 36 C UNK 0 0.803 1.086 2.732 0.00 0.00 C+0 HETATM 37 C UNK 0 2.027 0.385 2.210 0.00 0.00 C+0 HETATM 38 C UNK 0 3.297 0.994 2.701 0.00 0.00 C+0 HETATM 39 N UNK 0 4.042 1.637 1.646 0.00 0.00 N+0 HETATM 40 C UNK 0 5.416 1.630 1.422 0.00 0.00 C+0 HETATM 41 O UNK 0 6.092 2.695 1.482 0.00 0.00 O+0 HETATM 42 C UNK 0 6.254 0.397 1.088 0.00 0.00 C+0 HETATM 43 C UNK 0 6.471 0.380 -0.388 0.00 0.00 C+0 HETATM 44 C UNK 0 7.380 -0.608 -0.990 0.00 0.00 C+0 HETATM 45 C UNK 0 8.626 -0.866 -0.182 0.00 0.00 C+0 HETATM 46 O UNK 0 8.786 -1.885 0.461 0.00 0.00 O+0 HETATM 47 N UNK 0 9.646 0.131 -0.200 0.00 0.00 N+0 HETATM 48 C UNK 0 10.924 0.017 0.484 0.00 0.00 C+0 HETATM 49 C UNK 0 12.015 -0.156 -0.570 0.00 0.00 C+0 HETATM 50 C UNK 0 13.335 -0.279 0.033 0.00 0.00 C+0 HETATM 51 C UNK 0 13.932 -1.466 0.456 0.00 0.00 C+0 HETATM 52 C UNK 0 15.178 -1.119 0.911 0.00 0.00 C+0 HETATM 53 C UNK 0 16.183 -1.919 1.431 0.00 0.00 C+0 HETATM 54 C UNK 0 17.350 -1.293 1.802 0.00 0.00 C+0 HETATM 55 C UNK 0 17.503 0.058 1.662 0.00 0.00 C+0 HETATM 56 C UNK 0 16.511 0.860 1.148 0.00 0.00 C+0 HETATM 57 C UNK 0 15.340 0.244 0.773 0.00 0.00 C+0 HETATM 58 N UNK 0 14.212 0.723 0.241 0.00 0.00 N+0 HETATM 59 C UNK 0 11.195 1.128 1.396 0.00 0.00 C+0 HETATM 60 O UNK 0 10.332 2.050 1.515 0.00 0.00 O+0 HETATM 61 O UNK 0 12.341 1.231 2.138 0.00 0.00 O+0 HETATM 62 N UNK 0 6.852 -1.752 -1.661 0.00 0.00 N+0 HETATM 63 C UNK 0 6.310 -2.984 -1.448 0.00 0.00 C+0 HETATM 64 O UNK 0 7.169 -3.981 -1.566 0.00 0.00 O+0 HETATM 65 C UNK 0 4.956 -3.501 -1.117 0.00 0.00 C+0 HETATM 66 C UNK 0 4.222 -2.756 -0.065 0.00 0.00 C+0 HETATM 67 C UNK 0 3.429 -1.580 -0.445 0.00 0.00 C+0 HETATM 68 C UNK 0 3.249 -1.254 -1.856 0.00 0.00 C+0 HETATM 69 O UNK 0 4.186 -1.261 -2.670 0.00 0.00 O+0 HETATM 70 O UNK 0 2.002 -0.926 -2.314 0.00 0.00 O+0 HETATM 71 C UNK 0 1.145 0.095 -2.005 0.00 0.00 C+0 HETATM 72 C UNK 0 0.216 0.482 -3.126 0.00 0.00 C+0 HETATM 73 N UNK 0 -0.342 1.811 -3.035 0.00 0.00 N+0 HETATM 74 C UNK 0 -0.004 2.969 -2.345 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.607 3.276 -1.233 0.00 0.00 O+0 HETATM 76 C UNK 0 0.988 4.015 -2.646 0.00 0.00 C+0 HETATM 77 C UNK 0 2.252 3.686 -1.904 0.00 0.00 C+0 HETATM 78 C UNK 0 2.989 4.981 -1.824 0.00 0.00 C+0 HETATM 79 C UNK 0 1.972 5.971 -2.342 0.00 0.00 C+0 HETATM 80 N UNK 0 0.676 5.358 -2.085 0.00 0.00 N+0 HETATM 81 C UNK 0 -0.494 5.856 -1.555 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.299 6.514 -2.407 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.162 5.868 -0.231 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.851 7.198 0.078 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.036 8.394 0.219 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.678 8.773 1.534 0.00 0.00 C+0 HETATM 87 C UNK 0 0.071 9.888 1.718 0.00 0.00 C+0 HETATM 88 C UNK 0 0.519 10.700 0.700 0.00 0.00 C+0 HETATM 89 O UNK 0 1.287 11.840 0.956 0.00 0.00 O+0 HETATM 90 C UNK 0 0.160 10.312 -0.569 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.608 9.175 -0.813 0.00 0.00 C+0 HETATM 92 N UNK 0 -0.334 5.568 0.904 0.00 0.00 N+0 HETATM 93 C UNK 0 0.097 4.427 1.528 0.00 0.00 C+0 HETATM 94 O UNK 0 1.434 4.347 1.528 0.00 0.00 O+0 HETATM 95 C UNK 0 -0.927 -0.486 -3.037 0.00 0.00 C+0 HETATM 96 O UNK 0 -1.767 -0.184 -3.998 0.00 0.00 O+0 HETATM 97 N UNK 0 -1.224 -1.523 -2.208 0.00 0.00 N+0 HETATM 98 C UNK 0 -0.792 -2.902 -2.026 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.096 -3.730 -1.728 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.345 -3.738 -0.248 0.00 0.00 C+0 HETATM 101 O UNK 0 -1.549 -4.525 0.381 0.00 0.00 O+0 HETATM 102 O UNK 0 -3.263 -3.045 0.435 0.00 0.00 O+0 HETATM 103 C UNK 0 -3.509 -1.768 0.873 0.00 0.00 C+0 HETATM 104 C UNK 0 -4.063 -1.833 2.290 0.00 0.00 C+0 HETATM 105 C UNK 0 0.071 -3.152 -0.865 0.00 0.00 C+0 HETATM 106 O UNK 0 -0.184 -2.343 0.118 0.00 0.00 O+0 HETATM 107 N UNK 0 1.080 -4.063 -0.613 0.00 0.00 N+0 HETATM 108 C UNK 0 1.959 -4.848 -1.403 0.00 0.00 C+0 HETATM 109 C UNK 0 1.336 -6.061 -2.085 0.00 0.00 C+0 HETATM 110 C UNK 0 0.782 -7.050 -1.151 0.00 0.00 C+0 HETATM 111 C UNK 0 -0.555 -7.280 -0.921 0.00 0.00 C+0 HETATM 112 N UNK 0 -0.677 -8.273 -0.021 0.00 0.00 N+0 HETATM 113 C UNK 0 0.555 -8.675 0.319 0.00 0.00 C+0 HETATM 114 C UNK 0 0.923 -9.677 1.219 0.00 0.00 C+0 HETATM 115 C UNK 0 2.260 -9.923 1.418 0.00 0.00 C+0 HETATM 116 C UNK 0 3.205 -9.165 0.719 0.00 0.00 C+0 HETATM 117 C UNK 0 2.819 -8.173 -0.172 0.00 0.00 C+0 HETATM 118 C UNK 0 1.500 -7.932 -0.368 0.00 0.00 C+0 HETATM 119 C UNK 0 2.800 -4.139 -2.377 0.00 0.00 C+0 HETATM 120 O UNK 0 2.156 -3.774 -3.433 0.00 0.00 O+0 HETATM 121 N UNK 0 4.174 -3.841 -2.272 0.00 0.00 N+0 HETATM 122 H UNK 0 -11.460 -6.625 2.035 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.662 -6.688 0.442 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.466 -6.930 0.604 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.082 -4.405 1.596 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.854 -4.671 1.157 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.399 -4.702 -0.702 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.280 -4.503 -1.644 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.458 -6.111 -1.259 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.736 -5.063 -2.491 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.345 -2.663 -1.714 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.216 -2.445 0.633 0.00 0.00 H+0 HETATM 133 H UNK 0 -15.705 -1.394 -1.771 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.899 -0.106 -0.725 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.373 -1.662 0.019 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.831 -3.359 -0.410 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.492 -0.776 1.175 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.866 -2.550 2.808 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.226 -1.872 2.784 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.649 -4.449 2.632 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.899 -0.543 1.587 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.638 -1.672 -0.879 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.543 1.737 -0.102 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.814 1.646 1.922 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.727 4.093 0.567 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.832 3.995 1.943 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.519 2.874 0.806 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.557 2.731 -0.765 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.246 5.158 -0.799 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.955 4.677 -0.996 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.424 5.188 1.821 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.051 8.441 1.010 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.210 8.402 0.509 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.864 7.798 -1.049 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.966 4.112 3.299 0.00 0.00 H+0 HETATM 156 H UNK 0 0.185 3.309 3.231 0.00 0.00 H+0 HETATM 157 H UNK 0 0.776 2.090 0.801 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.744 1.370 1.352 0.00 0.00 H+0 HETATM 159 H UNK 0 1.089 1.622 3.659 0.00 0.00 H+0 HETATM 160 H UNK 0 0.061 0.285 3.011 0.00 0.00 H+0 HETATM 161 H UNK 0 2.005 -0.681 2.504 0.00 0.00 H+0 HETATM 162 H UNK 0 2.047 0.403 1.097 0.00 0.00 H+0 HETATM 163 H UNK 0 3.113 1.706 3.554 0.00 0.00 H+0 HETATM 164 H UNK 0 3.907 0.175 3.188 0.00 0.00 H+0 HETATM 165 H UNK 0 3.477 2.215 0.939 0.00 0.00 H+0 HETATM 166 H UNK 0 7.193 0.527 1.666 0.00 0.00 H+0 HETATM 167 H UNK 0 5.743 -0.466 1.518 0.00 0.00 H+0 HETATM 168 H UNK 0 6.827 1.465 -0.610 0.00 0.00 H+0 HETATM 169 H UNK 0 5.492 0.396 -0.953 0.00 0.00 H+0 HETATM 170 H UNK 0 7.896 0.058 -1.848 0.00 0.00 H+0 HETATM 171 H UNK 0 9.468 1.003 -0.744 0.00 0.00 H+0 HETATM 172 H UNK 0 10.920 -0.927 1.060 0.00 0.00 H+0 HETATM 173 H UNK 0 11.931 0.737 -1.236 0.00 0.00 H+0 HETATM 174 H UNK 0 11.757 -1.042 -1.218 0.00 0.00 H+0 HETATM 175 H UNK 0 13.527 -2.459 0.442 0.00 0.00 H+0 HETATM 176 H UNK 0 16.008 -2.990 1.526 0.00 0.00 H+0 HETATM 177 H UNK 0 18.141 -1.924 2.208 0.00 0.00 H+0 HETATM 178 H UNK 0 18.433 0.524 1.958 0.00 0.00 H+0 HETATM 179 H UNK 0 16.589 1.913 1.023 0.00 0.00 H+0 HETATM 180 H UNK 0 14.044 1.720 0.020 0.00 0.00 H+0 HETATM 181 H UNK 0 12.624 0.655 2.902 0.00 0.00 H+0 HETATM 182 H UNK 0 6.937 -1.566 -2.784 0.00 0.00 H+0 HETATM 183 H UNK 0 5.090 -4.544 -0.627 0.00 0.00 H+0 HETATM 184 H UNK 0 5.002 -2.504 0.721 0.00 0.00 H+0 HETATM 185 H UNK 0 3.554 -3.470 0.530 0.00 0.00 H+0 HETATM 186 H UNK 0 3.829 -0.705 0.148 0.00 0.00 H+0 HETATM 187 H UNK 0 2.408 -1.701 0.072 0.00 0.00 H+0 HETATM 188 H UNK 0 1.682 1.001 -1.681 0.00 0.00 H+0 HETATM 189 H UNK 0 0.468 -0.137 -1.146 0.00 0.00 H+0 HETATM 190 H UNK 0 0.797 0.328 -4.074 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.250 1.854 -3.640 0.00 0.00 H+0 HETATM 192 H UNK 0 1.252 4.123 -3.720 0.00 0.00 H+0 HETATM 193 H UNK 0 1.946 3.334 -0.890 0.00 0.00 H+0 HETATM 194 H UNK 0 2.847 2.900 -2.429 0.00 0.00 H+0 HETATM 195 H UNK 0 3.823 4.944 -2.570 0.00 0.00 H+0 HETATM 196 H UNK 0 3.389 5.225 -0.841 0.00 0.00 H+0 HETATM 197 H UNK 0 2.196 6.932 -1.946 0.00 0.00 H+0 HETATM 198 H UNK 0 2.024 5.990 -3.486 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.049 5.201 -0.357 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.623 7.403 -0.716 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.438 7.043 1.014 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.043 8.161 2.387 0.00 0.00 H+0 HETATM 203 H UNK 0 0.356 10.198 2.731 0.00 0.00 H+0 HETATM 204 H UNK 0 2.297 11.840 1.000 0.00 0.00 H+0 HETATM 205 H UNK 0 0.497 10.919 -1.400 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.861 8.953 -1.872 0.00 0.00 H+0 HETATM 207 H UNK 0 0.075 6.474 1.382 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.033 -1.357 -1.441 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.447 -3.290 -2.982 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.882 -3.204 -2.287 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.926 -4.691 -2.172 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.577 -1.134 0.905 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.970 -2.433 2.262 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.249 -0.847 2.711 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.330 -2.369 2.939 0.00 0.00 H+0 HETATM 216 H UNK 0 1.261 -4.235 0.472 0.00 0.00 H+0 HETATM 217 H UNK 0 2.694 -5.402 -0.675 0.00 0.00 H+0 HETATM 218 H UNK 0 2.162 -6.548 -2.672 0.00 0.00 H+0 HETATM 219 H UNK 0 0.517 -5.755 -2.772 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.413 -6.791 -1.355 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.600 -8.645 0.326 0.00 0.00 H+0 HETATM 222 H UNK 0 0.148 -10.252 1.743 0.00 0.00 H+0 HETATM 223 H UNK 0 2.606 -10.691 2.102 0.00 0.00 H+0 HETATM 224 H UNK 0 4.246 -9.330 0.850 0.00 0.00 H+0 HETATM 225 H UNK 0 3.553 -7.593 -0.717 0.00 0.00 H+0 HETATM 226 H UNK 0 4.704 -3.881 -3.188 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 125 126 CONECT 3 2 4 5 127 CONECT 4 3 128 129 130 CONECT 5 3 6 10 131 CONECT 6 5 7 132 CONECT 7 6 8 9 CONECT 8 7 133 134 135 CONECT 9 7 CONECT 10 5 11 12 CONECT 11 10 CONECT 12 10 13 136 CONECT 13 12 14 16 137 CONECT 14 13 15 138 139 CONECT 15 14 140 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 141 CONECT 19 18 20 103 142 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 143 CONECT 23 22 24 31 144 CONECT 24 23 25 145 146 CONECT 25 24 26 147 148 CONECT 26 25 27 149 150 CONECT 27 26 28 151 CONECT 28 27 29 30 CONECT 29 28 152 CONECT 30 28 153 154 CONECT 31 23 32 33 CONECT 32 31 CONECT 33 31 34 155 CONECT 34 33 35 93 156 CONECT 35 34 36 157 158 CONECT 36 35 37 159 160 CONECT 37 36 38 161 162 CONECT 38 37 39 163 164 CONECT 39 38 40 165 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 166 167 CONECT 43 42 44 168 169 CONECT 44 43 45 62 170 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 171 CONECT 48 47 49 59 172 CONECT 49 48 50 173 174 CONECT 50 49 51 58 CONECT 51 50 52 175 CONECT 52 51 53 57 CONECT 53 52 54 176 CONECT 54 53 55 177 CONECT 55 54 56 178 CONECT 56 55 57 179 CONECT 57 56 58 52 CONECT 58 57 50 180 CONECT 59 48 60 61 CONECT 60 59 CONECT 61 59 181 CONECT 62 44 63 182 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 121 183 CONECT 66 65 67 184 185 CONECT 67 66 68 186 187 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 188 189 CONECT 72 71 73 95 190 CONECT 73 72 74 191 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 80 192 CONECT 77 76 78 193 194 CONECT 78 77 79 195 196 CONECT 79 78 80 197 198 CONECT 80 79 81 76 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 92 199 CONECT 84 83 85 200 201 CONECT 85 84 86 91 CONECT 86 85 87 202 CONECT 87 86 88 203 CONECT 88 87 89 90 CONECT 89 88 204 CONECT 90 88 91 205 CONECT 91 90 85 206 CONECT 92 83 93 207 CONECT 93 92 94 34 CONECT 94 93 CONECT 95 72 96 97 CONECT 96 95 CONECT 97 95 98 208 CONECT 98 97 99 105 209 CONECT 99 98 100 210 211 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 CONECT 103 102 104 19 212 CONECT 104 103 213 214 215 CONECT 105 98 106 107 CONECT 106 105 CONECT 107 105 108 216 CONECT 108 107 109 119 217 CONECT 109 108 110 218 219 CONECT 110 109 111 118 CONECT 111 110 112 220 CONECT 112 111 113 221 CONECT 113 112 114 118 CONECT 114 113 115 222 CONECT 115 114 116 223 CONECT 116 115 117 224 CONECT 117 116 118 225 CONECT 118 117 110 113 CONECT 119 108 120 121 CONECT 120 119 CONECT 121 119 65 226 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 2 CONECT 126 2 CONECT 127 3 CONECT 128 4 CONECT 129 4 CONECT 130 4 CONECT 131 5 CONECT 132 6 CONECT 133 8 CONECT 134 8 CONECT 135 8 CONECT 136 12 CONECT 137 13 CONECT 138 14 CONECT 139 14 CONECT 140 15 CONECT 141 18 CONECT 142 19 CONECT 143 22 CONECT 144 23 CONECT 145 24 CONECT 146 24 CONECT 147 25 CONECT 148 25 CONECT 149 26 CONECT 150 26 CONECT 151 27 CONECT 152 29 CONECT 153 30 CONECT 154 30 CONECT 155 33 CONECT 156 34 CONECT 157 35 CONECT 158 35 CONECT 159 36 CONECT 160 36 CONECT 161 37 CONECT 162 37 CONECT 163 38 CONECT 164 38 CONECT 165 39 CONECT 166 42 CONECT 167 42 CONECT 168 43 CONECT 169 43 CONECT 170 44 CONECT 171 47 CONECT 172 48 CONECT 173 49 CONECT 174 49 CONECT 175 51 CONECT 176 53 CONECT 177 54 CONECT 178 55 CONECT 179 56 CONECT 180 58 CONECT 181 61 CONECT 182 62 CONECT 183 65 CONECT 184 66 CONECT 185 66 CONECT 186 67 CONECT 187 67 CONECT 188 71 CONECT 189 71 CONECT 190 72 CONECT 191 73 CONECT 192 76 CONECT 193 77 CONECT 194 77 CONECT 195 78 CONECT 196 78 CONECT 197 79 CONECT 198 79 CONECT 199 83 CONECT 200 84 CONECT 201 84 CONECT 202 86 CONECT 203 87 CONECT 204 89 CONECT 205 90 CONECT 206 91 CONECT 207 92 CONECT 208 97 CONECT 209 98 CONECT 210 99 CONECT 211 99 CONECT 212 103 CONECT 213 104 CONECT 214 104 CONECT 215 104 CONECT 216 107 CONECT 217 108 CONECT 218 109 CONECT 219 109 CONECT 220 111 CONECT 221 112 CONECT 222 114 CONECT 223 115 CONECT 224 116 CONECT 225 117 CONECT 226 121 MASTER 0 0 0 0 0 0 0 0 226 0 468 0 END SMILES for NP0004739 (Microviridin J)[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])(N([H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(OC(=O)C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([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])C2=C([H])C([H])=C([H])C([H])=C2N1[H] INCHI for NP0004739 (Microviridin J)InChI=1S/C80H105N19O22/c1-5-40(2)65(86-42(4)101)76(115)96-59(38-100)73(112)98-66-41(3)121-64(105)36-56-72(111)92-55(34-45-37-85-50-17-9-7-15-48(45)50)71(110)90-54-26-28-63(104)120-39-60(74(113)93-56)97-75(114)61-20-13-31-99(61)78(117)57(32-43-21-23-47(102)24-22-43)94-68(107)51(88-67(106)52(91-77(66)116)19-12-30-84-80(81)82)18-10-11-29-83-62(103)27-25-53(89-69(54)108)70(109)95-58(79(118)119)35-46-33-44-14-6-8-16-49(44)87-46/h6-9,14-17,21-24,33,37,40-41,51-61,65-66,85,87,100,102H,5,10-13,18-20,25-32,34-36,38-39H2,1-4H3,(H,83,103)(H,86,101)(H,88,106)(H,89,108)(H,90,110)(H,91,116)(H,92,111)(H,93,113)(H,94,107)(H,95,109)(H,96,115)(H,97,114)(H,98,112)(H,118,119)(H4,81,82,84)/t40-,41-,51+,52-,53+,54-,55+,56-,57+,58+,59+,60+,61+,65-,66-/m1/s1 3D Structure for NP0004739 (Microviridin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H105N19O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1684.8310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1683.76816 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(4S,10S,13S,19R,22S,25R,29R,30R,33R,44S)-33-(3-carbamimidamidopropyl)-30-[(2S)-2-[(2R,3R)-2-acetamido-3-methylpentanamido]-3-hydroxypropanamido]-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-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-(1H-indol-2-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(4S,10S,13S,19R,22S,25R,29R,30R,33R,44S)-33-(3-carbamimidamidopropyl)-30-[(2S)-2-[(2R,3R)-2-acetamido-3-methylpentanamido]-3-hydroxypropanamido]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-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-(1H-indol-2-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)CC2NC(=O)[C@@H]3COC(=O)CC[C@@H](NC(=O)[C@H](CC4=CNC5=CC=CC=C45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)C(CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](CC1=CC2=CC=CC=C2N1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H105N19O22/c1-5-40(2)65(86-42(4)101)76(115)96-59(38-100)73(112)98-66-41(3)121-64(105)36-56-72(111)92-55(34-45-37-85-50-17-9-7-15-48(45)50)71(110)90-54-26-28-63(104)120-39-60(74(113)93-56)97-75(114)61-20-13-31-99(61)78(117)57(32-43-21-23-47(102)24-22-43)94-68(107)51(88-67(106)52(91-77(66)116)19-12-30-84-80(81)82)18-10-11-29-83-62(103)27-25-53(89-69(54)108)70(109)95-58(79(118)119)35-46-33-44-14-6-8-16-49(44)87-46/h6-9,14-17,21-24,33,37,40-41,51-61,65-66,85,87,100,102H,5,10-13,18-20,25-32,34-36,38-39H2,1-4H3,(H,83,103)(H,86,101)(H,88,106)(H,89,108)(H,90,110)(H,91,116)(H,92,111)(H,93,113)(H,94,107)(H,95,109)(H,96,115)(H,97,114)(H,98,112)(H,118,119)(H4,81,82,84)/t40?,41-,51+,52?,53+,54-,55+,56?,57+,58+,59+,60+,61+,65?,66-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UJWZCJCSZSBGRS-DCVOKETJSA-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 | NPA024658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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