Showing NP-Card for Langkolide (NP0010851)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:40:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Langkolide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Langkolide is found in Streptomyces sp. acta 3062. Langkolide was first documented in 2012 (PMID: 22642587). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010851 (Langkolide)
Mrv1652307012121343D
216222 0 0 0 0 999 V2000
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47161 1 0 0 0 0
48162 1 6 0 0 0
49163 1 0 0 0 0
51164 1 0 0 0 0
51165 1 0 0 0 0
51166 1 0 0 0 0
52167 1 0 0 0 0
54168 1 0 0 0 0
55169 1 0 0 0 0
58170 1 0 0 0 0
61171 1 0 0 0 0
62172 1 0 0 0 0
65173 1 1 0 0 0
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66175 1 0 0 0 0
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74181 1 0 0 0 0
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80189 1 0 0 0 0
80190 1 0 0 0 0
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83193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 0 0 0 0
85196 1 0 0 0 0
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98211 1 0 0 0 0
98212 1 0 0 0 0
99213 1 1 0 0 0
100214 1 0 0 0 0
101215 1 6 0 0 0
102216 1 0 0 0 0
M END
3D MOL for NP0010851 (Langkolide)
RDKit 3D
216222 0 0 0 0 0 0 0 0999 V2000
6.7358 -2.0345 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0846 -1.8041 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3820 0.6565 3.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5969 1.4566 3.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.3385 3.8969 3.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6383 4.1922 3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.4019 -3.0836 6.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -3.0236 7.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5928 -1.7397 7.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -3.4149 7.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5259 -3.9814 8.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 -1.1780 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -2.9645 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 -2.1825 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4768 -1.2538 4.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 0.7579 5.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 0.9836 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9829 2.0043 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8251 0.6631 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 2.2978 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2944 2.4339 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2390 4.5505 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6684 4.2936 4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 3.4087 4.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7701 5.1431 4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 3.3579 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 6.2091 4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 4.8302 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 3.5379 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 4.1517 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1333 1.8505 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4031 3.3742 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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97210 1 0
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99213 1 1
100214 1 0
101215 1 6
102216 1 0
M END
3D SDF for NP0010851 (Langkolide)
Mrv1652307012121343D
216222 0 0 0 0 999 V2000
6.7358 -2.0345 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
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NP0010851
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C(=C(/[H])C1=C([H])C([H])=C2C(=O)C([H])=C([H])C(=O)C2=C1[H])\C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3/b16-14-,24-17-,37-27+/t35-,36+,38-,39+,40-,41-,42-,43+,44-,45-,48+,49-,50-,51-,52-,57-,58+,59+,60-,61+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,75-/m0/s1
> <INCHI_KEY>
OKYZPPPUAQTHME-SMGFLUAWSA-N
> <FORMULA>
C75H114O27
> <MOLECULAR_WEIGHT>
1447.71
> <EXACT_MASS>
1446.754748411
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
153.92851381942205
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,6R)-6-{[(2S,3S,6R)-6-{[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17Z,19S,20S,22S,23Z,27R,28R,29S,30S,31S,32R)-3-(acetyloxy)-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3R,4E)-5-(5,8-dioxo-5,8-dihydronaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate
> <ALOGPS_LOGP>
1.93
> <JCHEM_LOGP>
2.3860537499999994
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.195546481614294
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.062891605092423
> <JCHEM_PKA_STRONGEST_BASIC>
-3.222233480024646
> <JCHEM_POLAR_SURFACE_AREA>
434.7100000000001
> <JCHEM_REFRACTIVITY>
371.1868999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6R)-6-{[(2S,3S,6R)-6-{[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17Z,19S,20S,22S,23Z,27R,28R,29S,30S,31S,32R)-3-(acetyloxy)-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3R,4E)-5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010851 (Langkolide)
RDKit 3D
216222 0 0 0 0 0 0 0 0999 V2000
6.7358 -2.0345 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0846 -1.8041 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1382 -2.2478 2.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 -1.0747 2.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 -0.8279 3.7456 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3820 0.6565 3.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5969 1.4566 3.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6079 0.5612 3.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3966 2.4784 2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 3.8969 3.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6383 4.1922 3.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 4.1937 4.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9564 4.3193 3.8446 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3942 5.2921 4.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 4.5497 2.4381 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4264 5.4690 2.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 4.1396 2.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0604 3.6025 0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5197 2.1616 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 3.6694 0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6818 4.5608 -1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5809 3.9856 -2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 4.8783 -1.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3853 5.5560 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 5.6095 -2.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9720 6.9400 -2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5761 6.0377 -5.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 4.8589 -5.5951 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1702 -4.8404 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2854 -7.3447 -5.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 -6.5163 -3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 -7.7959 -2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 -5.6533 -2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 -5.7856 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3250 -5.4788 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 -5.5627 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2864 -5.9430 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 -6.2461 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 -6.1627 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6035 -6.6588 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7123 -6.9423 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4266 -6.7333 3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2870 -6.4433 4.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -6.0286 3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 -5.7418 3.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 -0.3783 -4.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2797 0.5612 -3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 0.1616 -6.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 3.7978 -7.5291 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4405 2.9639 -8.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 4.2711 -6.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 2.4548 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 1.5274 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 0.8156 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 1.1601 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 1.2216 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 1.1089 0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9555 2.4970 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 0.3353 1.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3101 1.1486 2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 -0.9355 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -0.7173 3.0631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7020 0.4221 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -1.9596 3.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -2.1339 4.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 -1.5604 4.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -2.5056 4.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -3.9421 4.6068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3953 -4.7603 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -4.4045 5.8627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7558 -5.1753 6.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9010 -5.1633 5.6715 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9709 -6.2273 6.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 -4.3633 5.8523 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1830 -5.2927 6.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -3.7288 4.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 -2.9428 4.7770 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3603 -1.4766 4.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4019 -3.0836 6.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -3.0236 7.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5928 -1.7397 7.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -3.4149 7.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5259 -3.9814 8.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 -1.1780 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -2.9645 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 -2.1825 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4768 -1.2538 4.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 0.7579 5.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 0.9836 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9829 2.0043 4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8251 0.6631 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 2.2978 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2944 2.4339 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2390 4.5505 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6684 4.2936 4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 3.4087 4.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7701 5.1431 4.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 3.3579 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 6.2091 4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 4.8302 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 3.5379 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 4.1517 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1333 1.8505 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 2.0765 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 1.4739 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0561 4.2440 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 5.5121 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 3.3181 -2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 4.7940 -2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4031 3.3742 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 3.9176 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 4.9784 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 4.9542 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 7.5868 -3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 7.4623 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 6.9146 -3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 5.9454 -4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 3.8150 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 5.9323 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 8.2161 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 8.0960 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7870 4.8394 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 6.9067 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 6.2006 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 7.6848 -3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 4.1218 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 6.2818 -6.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 5.3017 -5.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 4.8007 -8.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0911 0.8955 -5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6395 -1.4635 -6.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010851 (Langkolide)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 6.736 -2.034 0.176 0.00 0.00 C+0 HETATM 2 C UNK 0 7.085 -1.804 1.594 0.00 0.00 C+0 HETATM 3 O UNK 0 8.138 -2.248 2.105 0.00 0.00 O+0 HETATM 4 O UNK 0 6.226 -1.075 2.394 0.00 0.00 O+0 HETATM 5 C UNK 0 6.516 -0.828 3.746 0.00 0.00 C+0 HETATM 6 C UNK 0 6.382 0.657 3.991 0.00 0.00 C+0 HETATM 7 C UNK 0 7.597 1.457 3.656 0.00 0.00 C+0 HETATM 8 O UNK 0 8.608 0.561 3.271 0.00 0.00 O+0 HETATM 9 C UNK 0 7.397 2.478 2.592 0.00 0.00 C+0 HETATM 10 C UNK 0 7.338 3.897 3.062 0.00 0.00 C+0 HETATM 11 O UNK 0 8.638 4.192 3.543 0.00 0.00 O+0 HETATM 12 C UNK 0 6.398 4.194 4.162 0.00 0.00 C+0 HETATM 13 C UNK 0 4.956 4.319 3.845 0.00 0.00 C+0 HETATM 14 O UNK 0 4.394 5.292 4.707 0.00 0.00 O+0 HETATM 15 C UNK 0 4.585 4.550 2.438 0.00 0.00 C+0 HETATM 16 O UNK 0 3.426 5.469 2.289 0.00 0.00 O+0 HETATM 17 C UNK 0 3.166 4.140 2.107 0.00 0.00 C+0 HETATM 18 C UNK 0 3.060 3.603 0.706 0.00 0.00 C+0 HETATM 19 C UNK 0 3.520 2.162 0.769 0.00 0.00 C+0 HETATM 20 C UNK 0 1.614 3.669 0.173 0.00 0.00 C+0 HETATM 21 C UNK 0 1.682 4.561 -1.050 0.00 0.00 C+0 HETATM 22 C UNK 0 2.581 3.986 -2.114 0.00 0.00 C+0 HETATM 23 C UNK 0 0.351 4.878 -1.621 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.385 5.556 -0.685 0.00 0.00 O+0 HETATM 25 C UNK 0 0.339 5.609 -2.927 0.00 0.00 C+0 HETATM 26 C UNK 0 0.972 6.940 -2.954 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.970 5.517 -3.642 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.277 4.164 -3.917 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.126 6.242 -3.084 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.985 7.739 -3.004 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.467 5.893 -3.691 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.559 6.740 -3.030 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.576 6.038 -5.039 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.134 4.859 -5.595 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.378 5.240 -6.315 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.841 4.227 -7.350 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.829 3.104 -7.476 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.033 2.272 -6.411 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.247 0.935 -6.765 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.650 0.465 -6.535 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.624 -1.066 -6.437 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.840 -1.441 -5.176 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.208 -2.665 -5.418 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.448 -3.837 -4.696 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.286 -3.766 -3.789 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.667 -5.021 -5.113 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.170 -4.840 -4.977 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.144 -6.322 -4.590 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.285 -7.345 -5.110 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.118 -6.516 -3.128 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.681 -7.796 -2.549 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.587 -5.653 -2.321 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.534 -5.786 -0.874 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.325 -5.479 -0.239 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.229 -5.563 1.125 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.286 -5.943 1.917 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.474 -6.246 1.316 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.584 -6.163 -0.082 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.604 -6.659 2.137 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.712 -6.942 1.583 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.427 -6.733 3.577 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.287 -6.443 4.174 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.141 -6.029 3.377 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.031 -5.742 3.900 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.773 -0.378 -4.956 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.280 0.561 -3.917 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.338 0.162 -6.128 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.491 3.798 -7.529 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.441 2.964 -8.217 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.141 4.271 -6.321 0.00 0.00 O+0 HETATM 71 O UNK 0 1.121 2.455 -0.154 0.00 0.00 O+0 HETATM 72 C UNK 0 0.885 1.527 -1.068 0.00 0.00 C+0 HETATM 73 O UNK 0 1.865 0.816 -1.485 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.371 1.160 -1.711 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.509 1.222 -1.034 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.651 1.109 0.395 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.956 2.497 0.971 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.676 0.335 1.190 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.310 1.149 2.287 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.240 -0.936 1.809 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.007 -0.717 3.063 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.702 0.422 3.771 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.041 -1.960 3.872 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.170 -2.134 4.852 0.00 0.00 C+0 HETATM 85 C UNK 0 0.162 -1.560 4.811 0.00 0.00 C+0 HETATM 86 C UNK 0 1.245 -2.506 4.353 0.00 0.00 C+0 HETATM 87 C UNK 0 0.965 -3.942 4.607 0.00 0.00 C+0 HETATM 88 C UNK 0 1.395 -4.760 3.382 0.00 0.00 C+0 HETATM 89 C UNK 0 1.627 -4.404 5.863 0.00 0.00 C+0 HETATM 90 O UNK 0 0.756 -5.175 6.669 0.00 0.00 O+0 HETATM 91 C UNK 0 2.901 -5.163 5.672 0.00 0.00 C+0 HETATM 92 O UNK 0 2.971 -6.227 6.601 0.00 0.00 O+0 HETATM 93 C UNK 0 4.148 -4.363 5.852 0.00 0.00 C+0 HETATM 94 O UNK 0 5.183 -5.293 6.119 0.00 0.00 O+0 HETATM 95 O UNK 0 4.508 -3.729 4.681 0.00 0.00 O+0 HETATM 96 C UNK 0 5.626 -2.943 4.777 0.00 0.00 C+0 HETATM 97 C UNK 0 5.360 -1.477 4.531 0.00 0.00 C+0 HETATM 98 C UNK 0 6.402 -3.084 6.053 0.00 0.00 C+0 HETATM 99 C UNK 0 5.555 -3.024 7.293 0.00 0.00 C+0 HETATM 100 O UNK 0 5.593 -1.740 7.872 0.00 0.00 O+0 HETATM 101 C UNK 0 4.110 -3.415 7.013 0.00 0.00 C+0 HETATM 102 O UNK 0 3.526 -3.981 8.123 0.00 0.00 O+0 HETATM 103 H UNK 0 7.025 -1.178 -0.440 0.00 0.00 H+0 HETATM 104 H UNK 0 7.242 -2.965 -0.172 0.00 0.00 H+0 HETATM 105 H UNK 0 5.647 -2.183 0.075 0.00 0.00 H+0 HETATM 106 H UNK 0 7.477 -1.254 4.078 0.00 0.00 H+0 HETATM 107 H UNK 0 6.179 0.758 5.099 0.00 0.00 H+0 HETATM 108 H UNK 0 5.496 0.984 3.406 0.00 0.00 H+0 HETATM 109 H UNK 0 7.983 2.004 4.557 0.00 0.00 H+0 HETATM 110 H UNK 0 8.825 0.663 2.292 0.00 0.00 H+0 HETATM 111 H UNK 0 6.542 2.298 1.928 0.00 0.00 H+0 HETATM 112 H UNK 0 8.294 2.434 1.902 0.00 0.00 H+0 HETATM 113 H UNK 0 7.239 4.551 2.178 0.00 0.00 H+0 HETATM 114 H UNK 0 8.668 4.294 4.511 0.00 0.00 H+0 HETATM 115 H UNK 0 6.557 3.409 4.960 0.00 0.00 H+0 HETATM 116 H UNK 0 6.770 5.143 4.656 0.00 0.00 H+0 HETATM 117 H UNK 0 4.449 3.358 4.165 0.00 0.00 H+0 HETATM 118 H UNK 0 4.552 6.209 4.334 0.00 0.00 H+0 HETATM 119 H UNK 0 5.300 4.830 1.661 0.00 0.00 H+0 HETATM 120 H UNK 0 2.683 3.538 2.921 0.00 0.00 H+0 HETATM 121 H UNK 0 3.772 4.152 0.071 0.00 0.00 H+0 HETATM 122 H UNK 0 4.133 1.851 -0.099 0.00 0.00 H+0 HETATM 123 H UNK 0 4.201 2.076 1.639 0.00 0.00 H+0 HETATM 124 H UNK 0 2.685 1.474 1.014 0.00 0.00 H+0 HETATM 125 H UNK 0 1.056 4.244 0.938 0.00 0.00 H+0 HETATM 126 H UNK 0 2.191 5.512 -0.676 0.00 0.00 H+0 HETATM 127 H UNK 0 1.925 3.318 -2.746 0.00 0.00 H+0 HETATM 128 H UNK 0 2.992 4.794 -2.765 0.00 0.00 H+0 HETATM 129 H UNK 0 3.403 3.374 -1.755 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.227 3.918 -1.803 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.971 4.978 -0.174 0.00 0.00 H+0 HETATM 132 H UNK 0 1.038 4.954 -3.597 0.00 0.00 H+0 HETATM 133 H UNK 0 0.475 7.587 -3.696 0.00 0.00 H+0 HETATM 134 H UNK 0 0.936 7.462 -1.974 0.00 0.00 H+0 HETATM 135 H UNK 0 2.050 6.915 -3.323 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.782 5.945 -4.672 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.679 3.815 -4.647 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.271 5.932 -1.974 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.972 8.216 -2.741 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.305 8.096 -2.214 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.767 8.160 -4.011 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.787 4.839 -3.417 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.320 6.907 -1.953 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.525 6.201 -3.036 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.744 7.685 -3.591 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.394 4.122 -4.774 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.322 6.282 -6.746 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.200 5.302 -5.550 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.952 4.801 -8.312 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.845 3.859 -7.101 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.953 2.621 -8.458 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.066 0.827 -7.893 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.091 0.896 -5.641 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.319 0.671 -7.400 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.640 -1.464 -6.369 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.112 -1.437 -7.331 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.497 -1.516 -4.310 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.834 -5.090 -6.253 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.650 -4.888 -5.981 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.877 -3.883 -4.522 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.758 -5.677 -4.375 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.147 -6.615 -5.006 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.648 -6.968 -5.756 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.441 -8.646 -3.243 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.768 -7.697 -2.418 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.207 -8.015 -1.595 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.114 -4.737 -2.696 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.453 -5.170 -0.806 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.307 -5.331 1.619 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.545 -6.399 -0.513 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.287 -7.044 4.179 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.135 -6.492 5.238 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.891 -0.935 -4.519 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.597 0.519 -3.021 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.297 1.625 -4.207 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.274 0.251 -3.515 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.639 4.688 -8.215 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.147 2.151 -7.524 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.778 2.586 -9.200 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.529 3.566 -8.408 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.457 0.832 -2.735 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.418 1.376 -1.635 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.637 0.564 0.560 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.506 3.075 0.179 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.677 2.432 1.814 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.082 3.002 1.367 0.00 0.00 H+0 HETATM 187 H UNK 0 0.227 -0.019 0.650 0.00 0.00 H+0 HETATM 188 H UNK 0 0.643 1.315 2.330 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.931 -1.349 1.016 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.451 -1.708 1.895 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.081 -0.555 2.739 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.467 0.925 4.097 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.792 -2.740 3.653 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.482 -2.729 5.699 0.00 0.00 H+0 HETATM 195 H UNK 0 0.306 -0.635 4.262 0.00 0.00 H+0 HETATM 196 H UNK 0 0.439 -1.310 5.881 0.00 0.00 H+0 HETATM 197 H UNK 0 1.426 -2.326 3.256 0.00 0.00 H+0 HETATM 198 H UNK 0 2.216 -2.203 4.831 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.130 -4.170 4.702 0.00 0.00 H+0 HETATM 200 H UNK 0 2.363 -4.457 2.989 0.00 0.00 H+0 HETATM 201 H UNK 0 1.265 -5.843 3.553 0.00 0.00 H+0 HETATM 202 H UNK 0 0.639 -4.494 2.589 0.00 0.00 H+0 HETATM 203 H UNK 0 1.828 -3.489 6.489 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.175 -4.833 6.483 0.00 0.00 H+0 HETATM 205 H UNK 0 2.968 -5.660 4.673 0.00 0.00 H+0 HETATM 206 H UNK 0 3.094 -7.096 6.180 0.00 0.00 H+0 HETATM 207 H UNK 0 4.888 -5.837 6.888 0.00 0.00 H+0 HETATM 208 H UNK 0 6.313 -3.280 3.947 0.00 0.00 H+0 HETATM 209 H UNK 0 5.222 -0.940 5.490 0.00 0.00 H+0 HETATM 210 H UNK 0 4.436 -1.387 3.927 0.00 0.00 H+0 HETATM 211 H UNK 0 7.098 -3.972 6.046 0.00 0.00 H+0 HETATM 212 H UNK 0 7.108 -2.205 6.104 0.00 0.00 H+0 HETATM 213 H UNK 0 5.999 -3.696 8.087 0.00 0.00 H+0 HETATM 214 H UNK 0 6.424 -1.327 7.526 0.00 0.00 H+0 HETATM 215 H UNK 0 3.592 -2.445 6.773 0.00 0.00 H+0 HETATM 216 H UNK 0 2.974 -3.309 8.591 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 97 106 CONECT 6 5 7 107 108 CONECT 7 6 8 9 109 CONECT 8 7 110 CONECT 9 7 10 111 112 CONECT 10 9 11 12 113 CONECT 11 10 114 CONECT 12 10 13 115 116 CONECT 13 12 14 15 117 CONECT 14 13 118 CONECT 15 13 16 17 119 CONECT 16 15 17 CONECT 17 16 18 15 120 CONECT 18 17 19 20 121 CONECT 19 18 122 123 124 CONECT 20 18 21 71 125 CONECT 21 20 22 23 126 CONECT 22 21 127 128 129 CONECT 23 21 24 25 130 CONECT 24 23 131 CONECT 25 23 26 27 132 CONECT 26 25 133 134 135 CONECT 27 25 28 29 136 CONECT 28 27 137 CONECT 29 27 30 31 138 CONECT 30 29 139 140 141 CONECT 31 29 32 33 142 CONECT 32 31 143 144 145 CONECT 33 31 34 CONECT 34 33 35 70 146 CONECT 35 34 36 147 148 CONECT 36 35 37 149 150 CONECT 37 36 38 68 151 CONECT 38 37 39 CONECT 39 38 40 67 152 CONECT 40 39 41 153 154 CONECT 41 40 42 155 156 CONECT 42 41 43 65 157 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 158 CONECT 47 46 159 160 161 CONECT 48 46 49 50 162 CONECT 49 48 163 CONECT 50 48 51 52 CONECT 51 50 164 165 166 CONECT 52 50 53 167 CONECT 53 52 54 58 CONECT 54 53 55 168 CONECT 55 54 56 169 CONECT 56 55 57 63 CONECT 57 56 58 59 CONECT 58 57 53 170 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 171 CONECT 62 61 63 172 CONECT 63 62 64 56 CONECT 64 63 CONECT 65 42 66 67 173 CONECT 66 65 174 175 176 CONECT 67 65 39 CONECT 68 37 69 70 177 CONECT 69 68 178 179 180 CONECT 70 68 34 CONECT 71 20 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 181 CONECT 75 74 76 182 CONECT 76 75 77 78 183 CONECT 77 76 184 185 186 CONECT 78 76 79 80 187 CONECT 79 78 188 CONECT 80 78 81 189 190 CONECT 81 80 82 83 191 CONECT 82 81 192 CONECT 83 81 84 193 CONECT 84 83 85 194 CONECT 85 84 86 195 196 CONECT 86 85 87 197 198 CONECT 87 86 88 89 199 CONECT 88 87 200 201 202 CONECT 89 87 90 91 203 CONECT 90 89 204 CONECT 91 89 92 93 205 CONECT 92 91 206 CONECT 93 91 94 95 101 CONECT 94 93 207 CONECT 95 93 96 CONECT 96 95 97 98 208 CONECT 97 96 5 209 210 CONECT 98 96 99 211 212 CONECT 99 98 100 101 213 CONECT 100 99 214 CONECT 101 99 102 93 215 CONECT 102 101 216 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 5 CONECT 107 6 CONECT 108 6 CONECT 109 7 CONECT 110 8 CONECT 111 9 CONECT 112 9 CONECT 113 10 CONECT 114 11 CONECT 115 12 CONECT 116 12 CONECT 117 13 CONECT 118 14 CONECT 119 15 CONECT 120 17 CONECT 121 18 CONECT 122 19 CONECT 123 19 CONECT 124 19 CONECT 125 20 CONECT 126 21 CONECT 127 22 CONECT 128 22 CONECT 129 22 CONECT 130 23 CONECT 131 24 CONECT 132 25 CONECT 133 26 CONECT 134 26 CONECT 135 26 CONECT 136 27 CONECT 137 28 CONECT 138 29 CONECT 139 30 CONECT 140 30 CONECT 141 30 CONECT 142 31 CONECT 143 32 CONECT 144 32 CONECT 145 32 CONECT 146 34 CONECT 147 35 CONECT 148 35 CONECT 149 36 CONECT 150 36 CONECT 151 37 CONECT 152 39 CONECT 153 40 CONECT 154 40 CONECT 155 41 CONECT 156 41 CONECT 157 42 CONECT 158 46 CONECT 159 47 CONECT 160 47 CONECT 161 47 CONECT 162 48 CONECT 163 49 CONECT 164 51 CONECT 165 51 CONECT 166 51 CONECT 167 52 CONECT 168 54 CONECT 169 55 CONECT 170 58 CONECT 171 61 CONECT 172 62 CONECT 173 65 CONECT 174 66 CONECT 175 66 CONECT 176 66 CONECT 177 68 CONECT 178 69 CONECT 179 69 CONECT 180 69 CONECT 181 74 CONECT 182 75 CONECT 183 76 CONECT 184 77 CONECT 185 77 CONECT 186 77 CONECT 187 78 CONECT 188 79 CONECT 189 80 CONECT 190 80 CONECT 191 81 CONECT 192 82 CONECT 193 83 CONECT 194 84 CONECT 195 85 CONECT 196 85 CONECT 197 86 CONECT 198 86 CONECT 199 87 CONECT 200 88 CONECT 201 88 CONECT 202 88 CONECT 203 89 CONECT 204 90 CONECT 205 91 CONECT 206 92 CONECT 207 94 CONECT 208 96 CONECT 209 97 CONECT 210 97 CONECT 211 98 CONECT 212 98 CONECT 213 99 CONECT 214 100 CONECT 215 101 CONECT 216 102 MASTER 0 0 0 0 0 0 0 0 216 0 444 0 END SMILES for NP0010851 (Langkolide)[H]O[C@@]([H])(C(=C(/[H])C1=C([H])C([H])=C2C(=O)C([H])=C([H])C(=O)C2=C1[H])\C([H])([H])[H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0010851 (Langkolide)InChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3/b16-14-,24-17-,37-27+/t35-,36+,38-,39+,40-,41-,42-,43+,44-,45-,48+,49-,50-,51-,52-,57-,58+,59+,60-,61+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,75-/m0/s1 3D Structure for NP0010851 (Langkolide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H114O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1447.7100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1446.75475 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,6R)-6-{[(2S,3S,6R)-6-{[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17Z,19S,20S,22S,23Z,27R,28R,29S,30S,31S,32R)-3-(acetyloxy)-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3R,4E)-5-(5,8-dioxo-5,8-dihydronaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,6R)-6-{[(2S,3S,6R)-6-{[(2R,3R,4R,5R,6S,7S)-7-[(1R,3S,5S,7S,9R,10S,12S,13S,14R,17Z,19S,20S,22S,23Z,27R,28R,29S,30S,31S,32R)-3-(acetyloxy)-5,7,9,20,22,28,29,30,31,32-decahydroxy-13,19,27-trimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0^{10,12}]tetratriaconta-17,23-dien-14-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3R,4E)-5-(5,8-dioxonaphthalen-2-yl)-3-hydroxy-2,4-dimethylpent-4-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](O[C@H]1CC[C@H](O[C@@H]2CC[C@@H](OC(=O)C(C)C(O)C(\C)=C\C3=CC4=C(C=C3)C(=O)C=CC4=O)[C@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@@H](O)C[C@H](O)\C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@H]1C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H114O27/c1-35-17-24-62(85)100-69(42(8)70-71(101-70)58(83)32-50(79)29-49(78)30-51(97-46(12)76)33-52-34-59(84)72(90)75(93,102-52)73(91)66(87)36(2)15-13-14-16-48(77)31-57(35)82)40(6)68(89)39(5)67(88)38(4)43(9)94-63-25-22-60(44(10)95-63)98-64-26-23-61(45(11)96-64)99-74(92)41(7)65(86)37(3)27-47-18-19-53-54(28-47)56(81)21-20-55(53)80/h14,16-21,24,27-28,35-36,38-45,48-52,57-61,63-73,77-79,82-84,86-91,93H,13,15,22-23,25-26,29-34H2,1-12H3/b16-14-,24-17-,37-27+/t35-,36+,38-,39+,40-,41?,42-,43+,44-,45-,48+,49-,50-,51-,52-,57-,58+,59+,60-,61+,63+,64+,65?,66+,67-,68-,69+,70-,71-,72-,73-,75-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKYZPPPUAQTHME-SMGFLUAWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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