Showing NP-Card for JU-2 (NP0004530)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:00:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004530 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | JU-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | JU-2 is found in Streptomyces kanamyceticus. JU-2 was first documented in 2001 (PMID: 12562027). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[({6-[(6-{3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)(hydroxy)phosphoryl]amino}-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004530 (JU-2)
Mrv1652307012117533D
213216 0 0 0 0 999 V2000
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41160 1 0 0 0 0
42161 1 0 0 0 0
42162 1 0 0 0 0
43163 1 0 0 0 0
43164 1 0 0 0 0
44165 1 0 0 0 0
44166 1 0 0 0 0
45167 1 0 0 0 0
45168 1 0 0 0 0
46169 1 0 0 0 0
46170 1 0 0 0 0
46171 1 0 0 0 0
47172 1 0 0 0 0
47173 1 0 0 0 0
49174 1 6 0 0 0
51175 1 6 0 0 0
52176 1 0 0 0 0
52177 1 0 0 0 0
53178 1 0 0 0 0
54179 1 1 0 0 0
56180 1 1 0 0 0
58181 1 6 0 0 0
59182 1 0 0 0 0
59183 1 0 0 0 0
63184 1 0 0 0 0
64185 1 0 0 0 0
65186 1 1 0 0 0
66187 1 0 0 0 0
66188 1 0 0 0 0
68189 1 0 0 0 0
69190 1 0 0 0 0
70191 1 0 0 0 0
71192 1 0 0 0 0
72193 1 0 0 0 0
75194 1 0 0 0 0
76195 1 6 0 0 0
77196 1 0 0 0 0
77197 1 0 0 0 0
79198 1 0 0 0 0
80199 1 0 0 0 0
81200 1 0 0 0 0
82201 1 0 0 0 0
83202 1 0 0 0 0
86203 1 0 0 0 0
87204 1 6 0 0 0
88205 1 0 0 0 0
89206 1 6 0 0 0
90207 1 0 0 0 0
91208 1 6 0 0 0
92209 1 0 0 0 0
93210 1 6 0 0 0
94211 1 0 0 0 0
95212 1 6 0 0 0
96213 1 0 0 0 0
M END
3D MOL for NP0004530 (JU-2)
RDKit 3D
213216 0 0 0 0 0 0 0 0999 V2000
-3.3302 2.5741 -9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 2.1419 -10.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1604 -1.4056 4.9181 P 0 0 2 0 0 5 0 0 0 0 0 0
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3.3060 1.9638 4.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 1.4067 4.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 0.6334 4.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5448 0.0884 4.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0507 0.3178 5.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 1.0702 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0971 1.6071 6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 2.0212 4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 1.6801 3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 3.1881 4.8323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 4.2903 4.6515 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9097 0.5922 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9395 1.1692 5.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 1.9280 3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2238 -5.6615 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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30139 1 0
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91208 1 6
92209 1 0
93210 1 6
94211 1 0
95212 1 6
96213 1 0
M END
3D SDF for NP0004530 (JU-2)
Mrv1652307012117533D
213216 0 0 0 0 999 V2000
-3.3302 2.5741 -9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 2.1419 -10.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0718 0.6728 -10.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7783 0.1401 -10.8746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3751 0.3674 -9.9483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6202 -0.1846 -10.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 0.5499 -10.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
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NP0004530
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NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[P@@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H117N2O20P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-41-47-62(77)89-52-57(92-63(78)48-42-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)53-90-72-68(83)66(81)69(60(51-76)93-72)95-73-67(82)65(80)64(79)61(94-73)54-91-96(87,88)75-58(49-55-43-37-35-38-44-55)70(84)74-59(71(85)86)50-56-45-39-36-40-46-56/h12,14,17-19,23,35-40,43-46,57-61,64-69,72-73,76,79-83H,3-11,13,15-16,20-22,24-34,41-42,47-54H2,1-2H3,(H,74,84)(H,85,86)(H2,75,87,88)/b14-12-,19-17-,23-18-/t57-,58-,59-,60-,61+,64-,65-,66-,67+,68+,69-,72+,73-/m0/s1
> <INCHI_KEY>
CVVKHNNBSZQKLZ-BVELFOHQSA-N
> <FORMULA>
C73H117N2O20P
> <MOLECULAR_WEIGHT>
1373.707
> <EXACT_MASS>
1372.793731173
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
150.83953393933257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2S)-2-[({[(3R,4S,5R,6S)-6-{[(3R,4S,5R,6R)-6-[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}(hydroxy)phosphoryl)amino]-3-phenylpropanamido]-3-phenylpropanoic acid
> <ALOGPS_LOGP>
6.97
> <JCHEM_LOGP>
13.280322216666665
> <ALOGPS_LOGS>
-6.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.957123264852054
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.456712815849004
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493435881345553
> <JCHEM_POLAR_SURFACE_AREA>
335.86
> <JCHEM_REFRACTIVITY>
367.10220000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-({[(3R,4S,5R,6S)-6-{[(3R,4S,5R,6R)-6-[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy(hydroxy)phosphoryl}amino)-3-phenylpropanamido]-3-phenylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004530 (JU-2)
RDKit 3D
213216 0 0 0 0 0 0 0 0999 V2000
-3.3302 2.5741 -9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 2.1419 -10.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 0.6728 -10.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7783 0.1401 -10.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 0.3674 -9.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 -0.1846 -10.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 0.5499 -10.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 2.0263 -10.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 2.3189 -9.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 3.0167 -8.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 3.5113 -8.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 2.9058 -7.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 3.0188 -5.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 2.4000 -4.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 0.9940 -4.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 -0.0862 -4.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -0.2028 -5.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 -1.2682 -5.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 -1.6147 -6.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -1.8372 -4.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -2.8021 -3.7498 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8440 -2.0270 -2.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -1.6320 -1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -0.8615 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 -0.5520 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 -0.4588 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -0.7780 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 -0.0020 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 -0.4954 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 -0.3463 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -0.9994 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 -0.8640 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.6289 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -1.4451 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8183 -1.7176 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 -1.6042 4.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7330 -1.7154 5.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 -0.8419 6.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7484 0.3773 6.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0370 1.6768 6.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0647 2.7549 6.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 4.1362 6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 4.4095 5.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 5.8352 5.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 6.8455 5.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 6.7223 3.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 -4.0144 -3.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -4.8822 -2.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 -5.6768 -2.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6126 -6.9837 -2.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 -7.2709 -0.7835 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1323 -8.3680 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 -8.4789 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -6.1852 0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5088 -5.9640 -0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 -5.1398 0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3934 -5.4659 1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 -4.2666 2.3339 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3086 -3.6367 3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 -2.3770 3.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -1.4056 4.9181 P 0 0 2 0 0 5 0 0 0 0 0 0
2.0068 -2.2272 5.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 -0.7415 5.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -0.1342 4.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 1.1199 4.8574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3060 1.9638 4.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 1.4067 4.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3378 0.6334 4.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5448 0.0884 4.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0507 0.3178 5.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 1.0702 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0971 1.6071 6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 2.0212 4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 1.6801 3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 3.1881 4.8323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 4.2903 4.6515 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5176 4.4187 4.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 4.1709 2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 3.0265 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 2.8854 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 3.8896 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 5.0755 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 5.1928 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 5.2831 5.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 5.1110 6.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 6.3700 5.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -4.2198 2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4239 -4.7862 2.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -4.9516 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3681 -6.2305 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 -5.0391 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2718 -4.1520 -1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 -4.8221 -0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0969 -4.2965 0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7268 -5.1188 -1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6450 -6.0000 -0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 3.2400 -8.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 1.7234 -8.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 3.1324 -10.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8831 2.7634 -10.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 2.3806 -9.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.1783 -9.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 0.4815 -10.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 0.7857 -11.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 -0.8863 -11.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 1.4584 -9.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -0.1826 -8.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 -1.2599 -10.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 0.0220 -11.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 2.5720 -10.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 2.3772 -11.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 2.0104 -9.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 3.2299 -7.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 3.5830 -9.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9508 4.6550 -7.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 3.3806 -7.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.8345 -7.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 2.7979 -5.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 4.1542 -5.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8844 2.6628 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 3.0855 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 0.9035 -5.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 0.8225 -4.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 -1.0623 -4.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 0.1041 -3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 -0.6253 -6.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 0.7046 -6.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -3.0441 -4.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 -2.4251 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -1.0070 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 0.5922 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -1.0816 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 -1.8645 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -0.4711 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 -0.0908 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 1.0687 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 -1.5273 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 0.1015 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -0.9819 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 0.6851 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -2.0852 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -0.5624 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 -1.3807 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 0.1365 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 -2.7282 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -1.4293 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 -2.1426 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 -0.3984 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -2.7701 3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 -1.0875 3.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6679 -0.7375 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7419 -2.4944 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -2.6238 5.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6929 -1.0615 7.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6904 0.4008 6.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0640 0.4651 5.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7572 1.7039 7.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 1.7512 5.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2687 2.6223 5.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 2.5337 6.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3842 4.8433 6.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3124 4.2501 7.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5459 4.2125 4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 3.7001 6.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 6.0036 5.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 6.0023 6.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8123 6.7775 6.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 7.8640 5.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 6.7402 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8534 5.8041 3.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8942 7.5857 3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 -3.7049 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -4.5809 -4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3134 -7.8742 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2109 -8.4256 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -9.4047 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -8.9118 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0561 -6.2086 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 -4.1419 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 -3.4760 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 -4.2395 4.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -3.4274 3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 -0.0423 6.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 -0.4490 4.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 1.1692 5.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 1.9280 3.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 3.0167 4.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 0.4431 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 -0.5056 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0060 -0.1204 5.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 1.2402 7.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 2.1860 6.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 3.2099 5.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0191 -3.3115 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 -4.2194 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2238 -5.6615 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
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28 29 1 0
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32 33 1 0
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35 36 1 0
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41 42 1 0
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43 44 1 0
44 45 1 0
45 46 1 0
21 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
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M END
PDB for NP0004530 (JU-2)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 -3.330 2.574 -9.377 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.006 2.142 -10.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.072 0.673 -10.276 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.778 0.140 -10.875 0.00 0.00 C+0 HETATM 5 C UNK 0 0.375 0.367 -9.948 0.00 0.00 C+0 HETATM 6 C UNK 0 1.620 -0.185 -10.468 0.00 0.00 C+0 HETATM 7 C UNK 0 2.678 0.550 -10.704 0.00 0.00 C+0 HETATM 8 C UNK 0 2.780 2.026 -10.493 0.00 0.00 C+0 HETATM 9 C UNK 0 3.726 2.319 -9.383 0.00 0.00 C+0 HETATM 10 C UNK 0 3.219 3.017 -8.344 0.00 0.00 C+0 HETATM 11 C UNK 0 1.849 3.511 -8.231 0.00 0.00 C+0 HETATM 12 C UNK 0 0.996 2.906 -7.172 0.00 0.00 C+0 HETATM 13 C UNK 0 1.451 3.019 -5.765 0.00 0.00 C+0 HETATM 14 C UNK 0 0.486 2.400 -4.809 0.00 0.00 C+0 HETATM 15 C UNK 0 0.107 0.994 -4.934 0.00 0.00 C+0 HETATM 16 C UNK 0 1.105 -0.086 -4.802 0.00 0.00 C+0 HETATM 17 C UNK 0 2.112 -0.203 -5.866 0.00 0.00 C+0 HETATM 18 C UNK 0 3.139 -1.268 -5.510 0.00 0.00 C+0 HETATM 19 O UNK 0 4.004 -1.615 -6.336 0.00 0.00 O+0 HETATM 20 O UNK 0 3.127 -1.837 -4.273 0.00 0.00 O+0 HETATM 21 C UNK 0 4.063 -2.802 -3.750 0.00 0.00 C+0 HETATM 22 C UNK 0 4.844 -2.027 -2.746 0.00 0.00 C+0 HETATM 23 O UNK 0 4.027 -1.632 -1.655 0.00 0.00 O+0 HETATM 24 C UNK 0 4.593 -0.862 -0.619 0.00 0.00 C+0 HETATM 25 O UNK 0 5.796 -0.552 -0.732 0.00 0.00 O+0 HETATM 26 C UNK 0 3.801 -0.459 0.526 0.00 0.00 C+0 HETATM 27 C UNK 0 2.325 -0.778 0.361 0.00 0.00 C+0 HETATM 28 C UNK 0 1.683 -0.002 -0.777 0.00 0.00 C+0 HETATM 29 C UNK 0 0.294 -0.495 -0.931 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.575 -0.346 0.296 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.896 -0.999 -0.019 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.841 -0.864 1.145 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.125 -1.629 0.845 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.180 -1.445 1.869 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.818 -1.718 3.287 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.067 -1.604 4.176 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.733 -1.715 5.597 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.025 -0.842 6.552 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.748 0.377 6.293 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.037 1.677 6.619 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.065 2.755 6.246 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.564 4.136 6.484 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.329 4.410 5.663 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.837 5.835 5.882 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.877 6.846 5.464 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.237 6.722 3.998 0.00 0.00 C+0 HETATM 47 C UNK 0 3.379 -4.014 -3.263 0.00 0.00 C+0 HETATM 48 O UNK 0 3.886 -4.882 -2.465 0.00 0.00 O+0 HETATM 49 C UNK 0 4.967 -5.677 -2.444 0.00 0.00 C+0 HETATM 50 O UNK 0 4.613 -6.984 -2.114 0.00 0.00 O+0 HETATM 51 C UNK 0 4.360 -7.271 -0.784 0.00 0.00 C+0 HETATM 52 C UNK 0 5.132 -8.368 -0.146 0.00 0.00 C+0 HETATM 53 O UNK 0 4.792 -8.479 1.235 0.00 0.00 O+0 HETATM 54 C UNK 0 3.834 -6.185 0.076 0.00 0.00 C+0 HETATM 55 O UNK 0 2.509 -5.964 -0.126 0.00 0.00 O+0 HETATM 56 C UNK 0 1.694 -5.140 0.450 0.00 0.00 C+0 HETATM 57 O UNK 0 1.393 -5.466 1.876 0.00 0.00 O+0 HETATM 58 C UNK 0 0.868 -4.267 2.334 0.00 0.00 C+0 HETATM 59 C UNK 0 1.309 -3.637 3.577 0.00 0.00 C+0 HETATM 60 O UNK 0 0.646 -2.377 3.681 0.00 0.00 O+0 HETATM 61 P UNK 0 1.160 -1.406 4.918 0.00 0.00 P+0 HETATM 62 O UNK 0 2.007 -2.227 5.857 0.00 0.00 O+0 HETATM 63 O UNK 0 -0.107 -0.742 5.814 0.00 0.00 O+0 HETATM 64 N UNK 0 2.204 -0.134 4.257 0.00 0.00 N+0 HETATM 65 C UNK 0 2.043 1.120 4.857 0.00 0.00 C+0 HETATM 66 C UNK 0 3.306 1.964 4.499 0.00 0.00 C+0 HETATM 67 C UNK 0 4.567 1.407 4.931 0.00 0.00 C+0 HETATM 68 C UNK 0 5.338 0.633 4.056 0.00 0.00 C+0 HETATM 69 C UNK 0 6.545 0.088 4.371 0.00 0.00 C+0 HETATM 70 C UNK 0 7.051 0.318 5.655 0.00 0.00 C+0 HETATM 71 C UNK 0 6.334 1.070 6.552 0.00 0.00 C+0 HETATM 72 C UNK 0 5.097 1.607 6.180 0.00 0.00 C+0 HETATM 73 C UNK 0 0.990 2.021 4.178 0.00 0.00 C+0 HETATM 74 O UNK 0 0.544 1.680 3.082 0.00 0.00 O+0 HETATM 75 N UNK 0 0.597 3.188 4.832 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.209 4.290 4.652 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.518 4.419 4.028 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.714 4.171 2.610 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.198 3.026 2.076 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.376 2.885 0.709 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.074 3.890 -0.201 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.571 5.075 0.345 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.405 5.193 1.686 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.155 5.283 5.813 0.00 0.00 C+0 HETATM 85 O UNK 0 0.649 5.111 6.759 0.00 0.00 O+0 HETATM 86 O UNK 0 -0.993 6.370 5.825 0.00 0.00 O+0 HETATM 87 C UNK 0 -0.611 -4.220 2.001 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.424 -4.786 2.954 0.00 0.00 O+0 HETATM 89 C UNK 0 -0.803 -4.952 0.688 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.368 -6.231 0.896 0.00 0.00 O+0 HETATM 91 C UNK 0 0.382 -5.039 -0.199 0.00 0.00 C+0 HETATM 92 O UNK 0 0.272 -4.152 -1.271 0.00 0.00 O+0 HETATM 93 C UNK 0 4.615 -4.822 -0.211 0.00 0.00 C+0 HETATM 94 O UNK 0 5.097 -4.297 0.944 0.00 0.00 O+0 HETATM 95 C UNK 0 5.727 -5.119 -1.188 0.00 0.00 C+0 HETATM 96 O UNK 0 6.645 -6.000 -0.696 0.00 0.00 O+0 HETATM 97 H UNK 0 -3.152 3.240 -8.476 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.893 1.723 -8.970 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.965 3.132 -10.079 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.883 2.763 -10.925 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.232 2.381 -9.255 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.274 0.178 -9.286 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.890 0.482 -10.963 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.565 0.786 -11.778 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.877 -0.886 -11.232 0.00 0.00 H+0 HETATM 106 H UNK 0 0.417 1.458 -9.758 0.00 0.00 H+0 HETATM 107 H UNK 0 0.147 -0.183 -8.992 0.00 0.00 H+0 HETATM 108 H UNK 0 1.661 -1.260 -10.661 0.00 0.00 H+0 HETATM 109 H UNK 0 3.573 0.022 -11.090 0.00 0.00 H+0 HETATM 110 H UNK 0 1.868 2.572 -10.535 0.00 0.00 H+0 HETATM 111 H UNK 0 3.362 2.377 -11.428 0.00 0.00 H+0 HETATM 112 H UNK 0 4.745 2.010 -9.378 0.00 0.00 H+0 HETATM 113 H UNK 0 3.892 3.230 -7.496 0.00 0.00 H+0 HETATM 114 H UNK 0 1.262 3.583 -9.147 0.00 0.00 H+0 HETATM 115 H UNK 0 1.951 4.655 -7.946 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.034 3.381 -7.289 0.00 0.00 H+0 HETATM 117 H UNK 0 0.803 1.835 -7.420 0.00 0.00 H+0 HETATM 118 H UNK 0 2.500 2.798 -5.636 0.00 0.00 H+0 HETATM 119 H UNK 0 1.396 4.154 -5.544 0.00 0.00 H+0 HETATM 120 H UNK 0 0.884 2.663 -3.782 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.442 3.086 -4.845 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.479 0.904 -5.913 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.737 0.823 -4.159 0.00 0.00 H+0 HETATM 124 H UNK 0 0.555 -1.062 -4.623 0.00 0.00 H+0 HETATM 125 H UNK 0 1.645 0.104 -3.826 0.00 0.00 H+0 HETATM 126 H UNK 0 1.588 -0.625 -6.782 0.00 0.00 H+0 HETATM 127 H UNK 0 2.564 0.705 -6.170 0.00 0.00 H+0 HETATM 128 H UNK 0 4.786 -3.044 -4.593 0.00 0.00 H+0 HETATM 129 H UNK 0 5.782 -2.425 -2.404 0.00 0.00 H+0 HETATM 130 H UNK 0 5.061 -1.007 -3.277 0.00 0.00 H+0 HETATM 131 H UNK 0 3.910 0.592 0.852 0.00 0.00 H+0 HETATM 132 H UNK 0 4.113 -1.082 1.426 0.00 0.00 H+0 HETATM 133 H UNK 0 2.232 -1.865 0.181 0.00 0.00 H+0 HETATM 134 H UNK 0 1.818 -0.471 1.289 0.00 0.00 H+0 HETATM 135 H UNK 0 2.318 -0.091 -1.644 0.00 0.00 H+0 HETATM 136 H UNK 0 1.672 1.069 -0.451 0.00 0.00 H+0 HETATM 137 H UNK 0 0.261 -1.527 -1.256 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.160 0.102 -1.774 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.123 -0.982 1.106 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.660 0.685 0.594 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.693 -2.085 -0.203 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.358 -0.562 -0.940 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.429 -1.381 2.063 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.068 0.137 1.450 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.854 -2.728 0.856 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.454 -1.429 -0.185 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.025 -2.143 1.599 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.607 -0.398 1.762 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.494 -2.770 3.394 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.034 -1.087 3.716 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.668 -0.738 3.906 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.742 -2.494 3.946 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.176 -2.624 5.919 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.693 -1.062 7.587 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.690 0.401 6.951 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.064 0.465 5.242 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.757 1.704 7.666 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.141 1.751 5.996 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.269 2.622 5.145 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.008 2.534 6.807 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.384 4.843 6.203 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.312 4.250 7.576 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.546 4.213 4.605 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.556 3.700 6.031 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.907 6.004 5.313 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.658 6.002 6.976 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.812 6.777 6.034 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.423 7.864 5.611 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.328 6.740 3.359 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.853 5.804 3.883 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.894 7.586 3.765 0.00 0.00 H+0 HETATM 172 H UNK 0 2.311 -3.705 -2.908 0.00 0.00 H+0 HETATM 173 H UNK 0 3.071 -4.581 -4.239 0.00 0.00 H+0 HETATM 174 H UNK 0 5.633 -5.574 -3.279 0.00 0.00 H+0 HETATM 175 H UNK 0 3.313 -7.874 -0.977 0.00 0.00 H+0 HETATM 176 H UNK 0 6.211 -8.426 -0.306 0.00 0.00 H+0 HETATM 177 H UNK 0 4.785 -9.405 -0.528 0.00 0.00 H+0 HETATM 178 H UNK 0 3.903 -8.912 1.343 0.00 0.00 H+0 HETATM 179 H UNK 0 4.056 -6.209 1.140 0.00 0.00 H+0 HETATM 180 H UNK 0 2.217 -4.142 0.669 0.00 0.00 H+0 HETATM 181 H UNK 0 1.261 -3.476 1.533 0.00 0.00 H+0 HETATM 182 H UNK 0 1.073 -4.239 4.470 0.00 0.00 H+0 HETATM 183 H UNK 0 2.388 -3.427 3.580 0.00 0.00 H+0 HETATM 184 H UNK 0 0.302 -0.042 6.408 0.00 0.00 H+0 HETATM 185 H UNK 0 3.182 -0.449 4.313 0.00 0.00 H+0 HETATM 186 H UNK 0 1.940 1.169 5.947 0.00 0.00 H+0 HETATM 187 H UNK 0 3.290 1.928 3.369 0.00 0.00 H+0 HETATM 188 H UNK 0 3.117 3.017 4.775 0.00 0.00 H+0 HETATM 189 H UNK 0 4.961 0.443 3.058 0.00 0.00 H+0 HETATM 190 H UNK 0 7.090 -0.506 3.656 0.00 0.00 H+0 HETATM 191 H UNK 0 8.006 -0.120 5.868 0.00 0.00 H+0 HETATM 192 H UNK 0 6.739 1.240 7.529 0.00 0.00 H+0 HETATM 193 H UNK 0 4.585 2.186 6.932 0.00 0.00 H+0 HETATM 194 H UNK 0 1.137 3.210 5.848 0.00 0.00 H+0 HETATM 195 H UNK 0 0.448 4.928 3.852 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.285 3.892 4.663 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.832 5.519 4.172 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.460 2.191 2.706 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.759 1.986 0.233 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.199 3.809 -1.260 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.309 5.910 -0.323 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.023 6.095 2.105 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.939 7.181 5.237 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.922 -3.165 1.848 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.305 -4.319 2.987 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.624 -4.394 0.138 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.356 -6.119 1.040 0.00 0.00 H+0 HETATM 208 H UNK 0 0.245 -6.074 -0.783 0.00 0.00 H+0 HETATM 209 H UNK 0 0.251 -4.597 -2.162 0.00 0.00 H+0 HETATM 210 H UNK 0 3.907 -4.131 -0.689 0.00 0.00 H+0 HETATM 211 H UNK 0 5.019 -3.312 1.051 0.00 0.00 H+0 HETATM 212 H UNK 0 6.237 -4.219 -1.456 0.00 0.00 H+0 HETATM 213 H UNK 0 7.224 -5.662 -0.003 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 1 3 100 101 CONECT 3 2 4 102 103 CONECT 4 3 5 104 105 CONECT 5 4 6 106 107 CONECT 6 5 7 108 CONECT 7 6 8 109 CONECT 8 7 9 110 111 CONECT 9 8 10 112 CONECT 10 9 11 113 CONECT 11 10 12 114 115 CONECT 12 11 13 116 117 CONECT 13 12 14 118 119 CONECT 14 13 15 120 121 CONECT 15 14 16 122 123 CONECT 16 15 17 124 125 CONECT 17 16 18 126 127 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 47 128 CONECT 22 21 23 129 130 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 131 132 CONECT 27 26 28 133 134 CONECT 28 27 29 135 136 CONECT 29 28 30 137 138 CONECT 30 29 31 139 140 CONECT 31 30 32 141 142 CONECT 32 31 33 143 144 CONECT 33 32 34 145 146 CONECT 34 33 35 147 148 CONECT 35 34 36 149 150 CONECT 36 35 37 151 152 CONECT 37 36 38 153 CONECT 38 37 39 154 CONECT 39 38 40 155 156 CONECT 40 39 41 157 158 CONECT 41 40 42 159 160 CONECT 42 41 43 161 162 CONECT 43 42 44 163 164 CONECT 44 43 45 165 166 CONECT 45 44 46 167 168 CONECT 46 45 169 170 171 CONECT 47 21 48 172 173 CONECT 48 47 49 CONECT 49 48 50 95 174 CONECT 50 49 51 CONECT 51 50 52 54 175 CONECT 52 51 53 176 177 CONECT 53 52 178 CONECT 54 51 55 93 179 CONECT 55 54 56 CONECT 56 55 57 91 180 CONECT 57 56 58 CONECT 58 57 59 87 181 CONECT 59 58 60 182 183 CONECT 60 59 61 CONECT 61 60 62 63 64 CONECT 62 61 CONECT 63 61 184 CONECT 64 61 65 185 CONECT 65 64 66 73 186 CONECT 66 65 67 187 188 CONECT 67 66 68 72 CONECT 68 67 69 189 CONECT 69 68 70 190 CONECT 70 69 71 191 CONECT 71 70 72 192 CONECT 72 71 67 193 CONECT 73 65 74 75 CONECT 74 73 CONECT 75 73 76 194 CONECT 76 75 77 84 195 CONECT 77 76 78 196 197 CONECT 78 77 79 83 CONECT 79 78 80 198 CONECT 80 79 81 199 CONECT 81 80 82 200 CONECT 82 81 83 201 CONECT 83 82 78 202 CONECT 84 76 85 86 CONECT 85 84 CONECT 86 84 203 CONECT 87 58 88 89 204 CONECT 88 87 205 CONECT 89 87 90 91 206 CONECT 90 89 207 CONECT 91 89 92 56 208 CONECT 92 91 209 CONECT 93 54 94 95 210 CONECT 94 93 211 CONECT 95 93 96 49 212 CONECT 96 95 213 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 2 CONECT 101 2 CONECT 102 3 CONECT 103 3 CONECT 104 4 CONECT 105 4 CONECT 106 5 CONECT 107 5 CONECT 108 6 CONECT 109 7 CONECT 110 8 CONECT 111 8 CONECT 112 9 CONECT 113 10 CONECT 114 11 CONECT 115 11 CONECT 116 12 CONECT 117 12 CONECT 118 13 CONECT 119 13 CONECT 120 14 CONECT 121 14 CONECT 122 15 CONECT 123 15 CONECT 124 16 CONECT 125 16 CONECT 126 17 CONECT 127 17 CONECT 128 21 CONECT 129 22 CONECT 130 22 CONECT 131 26 CONECT 132 26 CONECT 133 27 CONECT 134 27 CONECT 135 28 CONECT 136 28 CONECT 137 29 CONECT 138 29 CONECT 139 30 CONECT 140 30 CONECT 141 31 CONECT 142 31 CONECT 143 32 CONECT 144 32 CONECT 145 33 CONECT 146 33 CONECT 147 34 CONECT 148 34 CONECT 149 35 CONECT 150 35 CONECT 151 36 CONECT 152 36 CONECT 153 37 CONECT 154 38 CONECT 155 39 CONECT 156 39 CONECT 157 40 CONECT 158 40 CONECT 159 41 CONECT 160 41 CONECT 161 42 CONECT 162 42 CONECT 163 43 CONECT 164 43 CONECT 165 44 CONECT 166 44 CONECT 167 45 CONECT 168 45 CONECT 169 46 CONECT 170 46 CONECT 171 46 CONECT 172 47 CONECT 173 47 CONECT 174 49 CONECT 175 51 CONECT 176 52 CONECT 177 52 CONECT 178 53 CONECT 179 54 CONECT 180 56 CONECT 181 58 CONECT 182 59 CONECT 183 59 CONECT 184 63 CONECT 185 64 CONECT 186 65 CONECT 187 66 CONECT 188 66 CONECT 189 68 CONECT 190 69 CONECT 191 70 CONECT 192 71 CONECT 193 72 CONECT 194 75 CONECT 195 76 CONECT 196 77 CONECT 197 77 CONECT 198 79 CONECT 199 80 CONECT 200 81 CONECT 201 82 CONECT 202 83 CONECT 203 86 CONECT 204 87 CONECT 205 88 CONECT 206 89 CONECT 207 90 CONECT 208 91 CONECT 209 92 CONECT 210 93 CONECT 211 94 CONECT 212 95 CONECT 213 96 MASTER 0 0 0 0 0 0 0 0 213 0 432 0 END SMILES for NP0004530 (JU-2)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[P@@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0004530 (JU-2)InChI=1S/C73H117N2O20P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-41-47-62(77)89-52-57(92-63(78)48-42-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)53-90-72-68(83)66(81)69(60(51-76)93-72)95-73-67(82)65(80)64(79)61(94-73)54-91-96(87,88)75-58(49-55-43-37-35-38-44-55)70(84)74-59(71(85)86)50-56-45-39-36-40-46-56/h12,14,17-19,23,35-40,43-46,57-61,64-69,72-73,76,79-83H,3-11,13,15-16,20-22,24-34,41-42,47-54H2,1-2H3,(H,74,84)(H,85,86)(H2,75,87,88)/b14-12-,19-17-,23-18-/t57-,58-,59-,60-,61+,64-,65-,66-,67+,68+,69-,72+,73-/m0/s1 3D Structure for NP0004530 (JU-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H117N2O20P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1373.7070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1372.79373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2S)-2-[({[(3R,4S,5R,6S)-6-{[(3R,4S,5R,6R)-6-[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}(hydroxy)phosphoryl)amino]-3-phenylpropanamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2S)-2-({[(3R,4S,5R,6S)-6-{[(3R,4S,5R,6R)-6-[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy(hydroxy)phosphoryl}amino)-3-phenylpropanamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(OC2OC(COP(O)(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)C(O)C2O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H117N2O20P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-41-47-62(77)89-52-57(92-63(78)48-42-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)53-90-72-68(83)66(81)69(60(51-76)93-72)95-73-67(82)65(80)64(79)61(94-73)54-91-96(87,88)75-58(49-55-43-37-35-38-44-55)70(84)74-59(71(85)86)50-56-45-39-36-40-46-56/h12,14,17-19,23,35-40,43-46,57-61,64-69,72-73,76,79-83H,3-11,13,15-16,20-22,24-34,41-42,47-54H2,1-2H3,(H,74,84)(H,85,86)(H2,75,87,88)/b14-12-,19-17-,23-18-/t57?,58-,59-,60?,61?,64?,65?,66?,67?,68?,69?,72?,73?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CVVKHNNBSZQKLZ-BVELFOHQSA-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 | NPA007869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585294 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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