Showing NP-Card for Deplelide A (NP0016850)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:43:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Deplelide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Deplelide A is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016850 (Deplelide A)
Mrv1652307042107233D
214219 0 0 0 0 999 V2000
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61169 1 0 0 0 0
61170 1 0 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
63173 1 0 0 0 0
63174 1 0 0 0 0
64175 1 6 0 0 0
65176 1 0 0 0 0
65177 1 0 0 0 0
65178 1 0 0 0 0
66179 1 1 0 0 0
67180 1 0 0 0 0
71181 1 0 0 0 0
73182 1 6 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 1 0 0 0
79186 1 0 0 0 0
80187 1 1 0 0 0
81188 1 0 0 0 0
82189 1 0 0 0 0
82190 1 0 0 0 0
83191 1 6 0 0 0
84192 1 0 0 0 0
85193 1 0 0 0 0
85194 1 0 0 0 0
86195 1 6 0 0 0
87196 1 0 0 0 0
88197 1 0 0 0 0
88198 1 0 0 0 0
89199 1 6 0 0 0
90200 1 0 0 0 0
91201 1 0 0 0 0
91202 1 0 0 0 0
92203 1 0 0 0 0
92204 1 0 0 0 0
93205 1 0 0 0 0
93206 1 0 0 0 0
94207 1 6 0 0 0
95208 1 0 0 0 0
96209 1 1 0 0 0
98210 1 6 0 0 0
99211 1 1 0 0 0
100212 1 0 0 0 0
100213 1 0 0 0 0
100214 1 0 0 0 0
M END
3D MOL for NP0016850 (Deplelide A)
RDKit 3D
214219 0 0 0 0 0 0 0 0999 V2000
6.1129 -2.9853 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -3.2892 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 -2.1918 -1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.0116 -2.1554 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.8065 0.6564 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.8211 1.6994 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0719 1.2926 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0408 2.2491 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8152 3.5938 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5410 3.9694 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5689 3.0393 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2678 5.3948 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1394 5.7927 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3415 6.3732 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5443 5.9745 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.3500 1.9853 1.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.1818 0.3673 1.0230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3333 0.5629 0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7040 1.7394 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 -3.3440 -3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -3.5963 -3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 -1.9617 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9274 -4.1741 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 -3.6714 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9349 -2.2055 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8657 -2.9608 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8761 -2.5405 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8692 -1.0898 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5020 -2.5447 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0681 -0.4281 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2732 2.0827 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6610 0.8392 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5816 1.3888 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0049 1.0999 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 -1.1726 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3127 0.2460 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0179 1.9131 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5656 3.3469 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1348 7.4164 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5794 6.6597 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3238 7.9371 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7249 7.2002 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3977 -4.1266 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4131 -5.5215 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6526 -4.3132 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8685 -4.5807 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5945 -6.4339 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8365 -6.6863 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6579 -6.5667 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6149 -0.5364 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -0.1187 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2201 -0.0988 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 1.1483 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 -1.2226 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -2.1583 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 1.2074 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 2.4878 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 1.5127 -2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 0.9904 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 2.0346 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -0.5199 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -0.6287 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 1.4537 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 0.3084 -3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 1.9353 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 1.9569 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -1.9556 -3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2303 1.4192 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2254 2.5504 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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7 28 1 0
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33 5 1 0
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1101 1 0
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30125 1 0
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40142 1 1
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56160 1 0
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62171 1 0
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63173 1 0
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67180 1 0
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90200 1 0
91201 1 0
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93206 1 0
94207 1 6
95208 1 0
96209 1 1
98210 1 6
99211 1 1
100212 1 0
100213 1 0
100214 1 0
M END
3D SDF for NP0016850 (Deplelide A)
Mrv1652307042107233D
214219 0 0 0 0 999 V2000
6.1129 -2.9853 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -3.2892 -1.8865 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8634 -2.1918 -1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9541 -2.5514 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 -2.9635 0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0116 -2.1554 1.5502 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4817 -2.5446 1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0016850
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(C([H])([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@@]2([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])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])([C@@]3([H])O[H])[S](=O)(=O)O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]3([H])O[C@@]3([H])[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H114O27S/c1-13-55(95-59-33-56(67(93-12)43(11)94-59)96-71(88)41(9)64(85)44-23-24-50-51(27-44)54(79)26-37(5)60(50)81)38(6)62(83)39(7)63(84)40(8)65-42(10)66-68(98-66)52(77)19-15-18-45(73)28-47(75)29-48(76)30-49-32-57(100(90,91)92)69(86)72(89,99-49)70(87)61(82)36(4)21-20-34(2)16-14-17-46(74)31-53(78)35(3)22-25-58(80)97-65/h22-27,34-36,38-43,45-49,52-53,55-57,59,61-69,73-78,82-86,89H,13-21,28-33H2,1-12H3,(H,90,91,92)/b25-22-/t34-,35+,36-,38+,39-,40+,41-,42-,43-,45+,46-,47+,48-,49-,52+,53-,55+,56-,57+,59+,61+,62+,63+,64+,65-,66+,67-,68+,69-,72-/m1/s1
> <INCHI_KEY>
CZESJZSNYKFZFV-QICOVCNXSA-N
> <FORMULA>
C72H114O27S
> <MOLECULAR_WEIGHT>
1443.74
> <EXACT_MASS>
1442.726819585
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
156.10010518294555
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3R,5S,7S,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid
> <ALOGPS_LOGP>
1.54
> <JCHEM_LOGP>
4.032882154666666
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.326960419152895
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9271834570334754
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9964391503066867
> <JCHEM_POLAR_SURFACE_AREA>
450.39000000000004
> <JCHEM_REFRACTIVITY>
363.1558
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,7S,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016850 (Deplelide A)
RDKit 3D
214219 0 0 0 0 0 0 0 0999 V2000
6.1129 -2.9853 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -3.2892 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 -2.1918 -1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9541 -2.5514 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 -2.9635 0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0116 -2.1554 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4817 -2.5446 1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4112 -1.6538 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1929 -0.9098 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9700 -1.1287 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2197 0.0747 1.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6287 1.1828 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8065 0.6564 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3797 -0.3724 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8211 1.6994 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0719 1.2926 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0408 2.2491 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8152 3.5938 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5410 3.9694 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5689 3.0393 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2678 5.3948 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1394 5.7927 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3415 6.3732 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5443 5.9745 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6095 6.9924 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8685 4.5836 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9931 4.1709 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6084 -3.9790 1.6326 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.4413 -5.1049 2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5677 -4.7495 0.8189 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6618 -6.2355 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2764 -4.2866 1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 -0.8083 -1.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1140 0.0847 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -0.7313 -1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1715 -1.5764 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 0.6696 -1.0923 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6009 1.4260 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 0.8994 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8694 0.4308 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 0.4885 -1.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5845 1.0683 -2.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 0.8196 -0.6667 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6483 -0.0121 -3.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2642 -2.6783 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5115 -3.0183 -1.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4322 -4.3651 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0226 -2.4922 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.2161 -1.5084 -1.5264 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8212 -2.0852 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.4166 0.9863 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3784 1.3284 -2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9310 1.8909 -0.4730 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0682 3.1801 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9860 2.0060 0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1667 3.2094 1.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
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-14.3500 1.9853 1.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0120 0.6488 2.7024 S 0 0 2 0 0 6 0 0 0 0 0 0
-14.2741 1.1442 4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
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-15.3113 2.0885 -0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7720 2.6257 1.7476 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0561 3.4220 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2416 4.5632 1.1875 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9989 5.5180 1.8782 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 4.2490 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 3.3169 1.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8438 3.9601 1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 2.2103 2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 1.6874 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 0.3166 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -0.3713 2.5622 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5949 -1.2004 3.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 0.4899 2.3006 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8663 1.5921 1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 0.3673 1.0230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3333 0.5629 0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7040 1.7394 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 -3.3440 -3.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -3.5963 -3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3579 -1.9617 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9274 -4.1741 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 -3.6714 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9349 -2.2055 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8657 -2.9608 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8761 -2.5405 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8692 -1.0898 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5020 -2.5447 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0681 -0.4281 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2732 2.0827 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6610 0.8392 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5816 1.3888 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0049 1.0999 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 -1.1726 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3127 0.2460 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0179 1.9131 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5656 3.3469 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1348 7.4164 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5794 6.6597 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3238 7.9371 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7249 7.2002 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3977 -4.1266 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8180 -5.9145 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4131 -5.5215 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6526 -4.3132 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8685 -4.5807 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5945 -6.4339 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8365 -6.6863 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6579 -6.5667 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6149 -0.5364 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -0.1187 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2201 -0.0988 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 1.1483 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 -1.2226 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -2.1583 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 1.2074 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 2.4878 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 1.5127 -2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 0.9904 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 2.0346 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -0.5199 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -0.6287 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 1.4537 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 0.3084 -3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 1.9353 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 1.9569 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -1.9556 -3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 -3.1936 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 -2.2749 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9805 -4.1955 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -5.0254 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -4.8214 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -4.0258 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 -3.6755 -3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3603 -2.3941 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 -2.9501 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 -0.7733 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016850 (Deplelide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.113 -2.985 -3.320 0.00 0.00 C+0 HETATM 2 C UNK 0 6.219 -3.289 -1.887 0.00 0.00 C+0 HETATM 3 C UNK 0 6.863 -2.192 -1.073 0.00 0.00 C+0 HETATM 4 O UNK 0 6.954 -2.551 0.274 0.00 0.00 O+0 HETATM 5 C UNK 0 8.217 -2.963 0.557 0.00 0.00 C+0 HETATM 6 C UNK 0 9.012 -2.155 1.550 0.00 0.00 C+0 HETATM 7 C UNK 0 10.482 -2.545 1.237 0.00 0.00 C+0 HETATM 8 O UNK 0 11.411 -1.654 1.718 0.00 0.00 O+0 HETATM 9 C UNK 0 12.193 -0.910 0.827 0.00 0.00 C+0 HETATM 10 O UNK 0 11.970 -1.129 -0.416 0.00 0.00 O+0 HETATM 11 C UNK 0 13.220 0.075 1.231 0.00 0.00 C+0 HETATM 12 C UNK 0 12.629 1.183 2.088 0.00 0.00 C+0 HETATM 13 C UNK 0 13.806 0.656 -0.056 0.00 0.00 C+0 HETATM 14 O UNK 0 14.380 -0.372 -0.824 0.00 0.00 O+0 HETATM 15 C UNK 0 14.821 1.699 0.190 0.00 0.00 C+0 HETATM 16 C UNK 0 16.072 1.293 0.606 0.00 0.00 C+0 HETATM 17 C UNK 0 17.041 2.249 0.824 0.00 0.00 C+0 HETATM 18 C UNK 0 16.815 3.594 0.645 0.00 0.00 C+0 HETATM 19 C UNK 0 15.541 3.969 0.225 0.00 0.00 C+0 HETATM 20 C UNK 0 14.569 3.039 0.004 0.00 0.00 C+0 HETATM 21 C UNK 0 15.268 5.395 0.022 0.00 0.00 C+0 HETATM 22 O UNK 0 14.139 5.793 -0.355 0.00 0.00 O+0 HETATM 23 C UNK 0 16.341 6.373 0.268 0.00 0.00 C+0 HETATM 24 C UNK 0 17.544 5.974 0.669 0.00 0.00 C+0 HETATM 25 C UNK 0 18.610 6.992 0.909 0.00 0.00 C+0 HETATM 26 C UNK 0 17.869 4.584 0.884 0.00 0.00 C+0 HETATM 27 O UNK 0 18.993 4.171 1.262 0.00 0.00 O+0 HETATM 28 C UNK 0 10.608 -3.979 1.633 0.00 0.00 C+0 HETATM 29 O UNK 0 11.844 -4.536 1.334 0.00 0.00 O+0 HETATM 30 C UNK 0 12.441 -5.105 2.460 0.00 0.00 C+0 HETATM 31 C UNK 0 9.568 -4.750 0.819 0.00 0.00 C+0 HETATM 32 C UNK 0 9.662 -6.236 1.037 0.00 0.00 C+0 HETATM 33 O UNK 0 8.276 -4.287 1.017 0.00 0.00 O+0 HETATM 34 C UNK 0 6.344 -0.808 -1.308 0.00 0.00 C+0 HETATM 35 C UNK 0 7.114 0.085 -0.350 0.00 0.00 C+0 HETATM 36 C UNK 0 4.851 -0.731 -1.093 0.00 0.00 C+0 HETATM 37 O UNK 0 4.172 -1.576 -1.960 0.00 0.00 O+0 HETATM 38 C UNK 0 4.322 0.670 -1.092 0.00 0.00 C+0 HETATM 39 C UNK 0 4.601 1.426 -2.359 0.00 0.00 C+0 HETATM 40 C UNK 0 2.939 0.899 -0.639 0.00 0.00 C+0 HETATM 41 O UNK 0 2.869 0.431 0.695 0.00 0.00 O+0 HETATM 42 C UNK 0 1.758 0.489 -1.358 0.00 0.00 C+0 HETATM 43 C UNK 0 1.585 1.068 -2.752 0.00 0.00 C+0 HETATM 44 C UNK 0 0.461 0.820 -0.667 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.667 0.386 -1.393 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.827 -0.450 -2.440 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.648 -0.012 -3.359 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.225 -1.744 -2.688 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.264 -2.678 -1.752 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.512 -3.018 -1.055 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.432 -4.365 -0.357 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.747 -3.033 -1.913 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.370 -3.005 -3.254 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.775 -2.008 -1.545 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.798 -1.958 -2.680 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.159 -1.754 -3.917 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.856 -0.926 -2.419 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.255 -1.433 -2.708 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.651 -2.339 -1.556 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.969 -3.031 -1.817 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.768 -4.503 -1.438 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.023 -2.492 -0.905 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.742 -1.285 -1.441 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.216 -1.508 -1.526 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.821 -2.085 -0.283 0.00 0.00 C+0 HETATM 66 C UNK 0 -12.991 -0.296 -1.936 0.00 0.00 C+0 HETATM 67 O UNK 0 -13.035 -0.257 -3.354 0.00 0.00 O+0 HETATM 68 C UNK 0 -12.417 0.986 -1.507 0.00 0.00 C+0 HETATM 69 O UNK 0 -11.378 1.328 -2.095 0.00 0.00 O+0 HETATM 70 C UNK 0 -12.931 1.891 -0.473 0.00 0.00 C+0 HETATM 71 O UNK 0 -13.068 3.180 -1.007 0.00 0.00 O+0 HETATM 72 O UNK 0 -11.986 2.006 0.548 0.00 0.00 O+0 HETATM 73 C UNK 0 -12.167 3.209 1.240 0.00 0.00 C+0 HETATM 74 C UNK 0 -13.517 3.188 1.874 0.00 0.00 C+0 HETATM 75 C UNK 0 -14.350 1.985 1.571 0.00 0.00 C+0 HETATM 76 S UNK 0 -14.012 0.649 2.702 0.00 0.00 S+0 HETATM 77 O UNK 0 -14.274 1.144 4.096 0.00 0.00 O+0 HETATM 78 O UNK 0 -12.569 0.248 2.627 0.00 0.00 O+0 HETATM 79 O UNK 0 -15.050 -0.633 2.412 0.00 0.00 O+0 HETATM 80 C UNK 0 -14.239 1.508 0.131 0.00 0.00 C+0 HETATM 81 O UNK 0 -15.311 2.088 -0.568 0.00 0.00 O+0 HETATM 82 C UNK 0 -11.043 3.275 2.264 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.772 2.626 1.748 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.962 2.373 2.827 0.00 0.00 O+0 HETATM 85 C UNK 0 -9.056 3.422 0.711 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.242 4.563 1.188 0.00 0.00 C+0 HETATM 87 O UNK 0 -8.999 5.518 1.878 0.00 0.00 O+0 HETATM 88 C UNK 0 -7.051 4.249 2.023 0.00 0.00 C+0 HETATM 89 C UNK 0 -6.051 3.317 1.416 0.00 0.00 C+0 HETATM 90 O UNK 0 -4.844 3.960 1.120 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.727 2.210 2.385 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.309 1.687 2.230 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.163 0.317 2.828 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.872 -0.371 2.562 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.595 -1.200 3.657 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.688 0.490 2.301 0.00 0.00 C+0 HETATM 97 O UNK 0 -1.866 1.592 1.488 0.00 0.00 O+0 HETATM 98 C UNK 0 -1.182 0.367 1.023 0.00 0.00 C+0 HETATM 99 C UNK 0 0.333 0.563 0.788 0.00 0.00 C+0 HETATM 100 C UNK 0 0.704 1.739 1.676 0.00 0.00 C+0 HETATM 101 H UNK 0 5.165 -3.344 -3.796 0.00 0.00 H+0 HETATM 102 H UNK 0 6.902 -3.596 -3.876 0.00 0.00 H+0 HETATM 103 H UNK 0 6.358 -1.962 -3.568 0.00 0.00 H+0 HETATM 104 H UNK 0 6.927 -4.174 -1.765 0.00 0.00 H+0 HETATM 105 H UNK 0 5.290 -3.671 -1.401 0.00 0.00 H+0 HETATM 106 H UNK 0 7.935 -2.205 -1.461 0.00 0.00 H+0 HETATM 107 H UNK 0 8.866 -2.961 -0.379 0.00 0.00 H+0 HETATM 108 H UNK 0 8.876 -2.541 2.599 0.00 0.00 H+0 HETATM 109 H UNK 0 8.869 -1.090 1.556 0.00 0.00 H+0 HETATM 110 H UNK 0 10.502 -2.545 0.097 0.00 0.00 H+0 HETATM 111 H UNK 0 14.068 -0.428 1.744 0.00 0.00 H+0 HETATM 112 H UNK 0 13.273 2.083 2.002 0.00 0.00 H+0 HETATM 113 H UNK 0 12.661 0.839 3.136 0.00 0.00 H+0 HETATM 114 H UNK 0 11.582 1.389 1.768 0.00 0.00 H+0 HETATM 115 H UNK 0 13.005 1.100 -0.684 0.00 0.00 H+0 HETATM 116 H UNK 0 14.400 -1.173 -0.263 0.00 0.00 H+0 HETATM 117 H UNK 0 16.313 0.246 0.766 0.00 0.00 H+0 HETATM 118 H UNK 0 18.018 1.913 1.147 0.00 0.00 H+0 HETATM 119 H UNK 0 13.566 3.347 -0.328 0.00 0.00 H+0 HETATM 120 H UNK 0 16.135 7.416 0.117 0.00 0.00 H+0 HETATM 121 H UNK 0 19.579 6.660 0.461 0.00 0.00 H+0 HETATM 122 H UNK 0 18.324 7.937 0.435 0.00 0.00 H+0 HETATM 123 H UNK 0 18.725 7.200 2.008 0.00 0.00 H+0 HETATM 124 H UNK 0 10.398 -4.127 2.715 0.00 0.00 H+0 HETATM 125 H UNK 0 11.818 -5.915 2.898 0.00 0.00 H+0 HETATM 126 H UNK 0 13.413 -5.521 2.145 0.00 0.00 H+0 HETATM 127 H UNK 0 12.653 -4.313 3.198 0.00 0.00 H+0 HETATM 128 H UNK 0 9.868 -4.581 -0.256 0.00 0.00 H+0 HETATM 129 H UNK 0 9.595 -6.434 2.106 0.00 0.00 H+0 HETATM 130 H UNK 0 8.836 -6.686 0.447 0.00 0.00 H+0 HETATM 131 H UNK 0 10.658 -6.567 0.663 0.00 0.00 H+0 HETATM 132 H UNK 0 6.615 -0.536 -2.361 0.00 0.00 H+0 HETATM 133 H UNK 0 6.867 -0.119 0.702 0.00 0.00 H+0 HETATM 134 H UNK 0 8.220 -0.099 -0.461 0.00 0.00 H+0 HETATM 135 H UNK 0 6.911 1.148 -0.549 0.00 0.00 H+0 HETATM 136 H UNK 0 4.732 -1.223 -0.082 0.00 0.00 H+0 HETATM 137 H UNK 0 3.517 -2.158 -1.551 0.00 0.00 H+0 HETATM 138 H UNK 0 4.946 1.207 -0.305 0.00 0.00 H+0 HETATM 139 H UNK 0 4.314 2.488 -2.301 0.00 0.00 H+0 HETATM 140 H UNK 0 5.734 1.513 -2.533 0.00 0.00 H+0 HETATM 141 H UNK 0 4.259 0.990 -3.285 0.00 0.00 H+0 HETATM 142 H UNK 0 2.874 2.035 -0.501 0.00 0.00 H+0 HETATM 143 H UNK 0 3.098 -0.520 0.777 0.00 0.00 H+0 HETATM 144 H UNK 0 1.743 -0.629 -1.481 0.00 0.00 H+0 HETATM 145 H UNK 0 0.534 1.454 -2.930 0.00 0.00 H+0 HETATM 146 H UNK 0 1.744 0.308 -3.537 0.00 0.00 H+0 HETATM 147 H UNK 0 2.192 1.935 -2.981 0.00 0.00 H+0 HETATM 148 H UNK 0 0.400 1.957 -0.761 0.00 0.00 H+0 HETATM 149 H UNK 0 0.272 -1.956 -3.663 0.00 0.00 H+0 HETATM 150 H UNK 0 0.685 -3.194 -1.525 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.679 -2.275 -0.254 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.981 -4.196 0.639 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.776 -5.025 -0.959 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.446 -4.821 -0.302 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.279 -4.026 -1.797 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.798 -3.676 -3.814 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.396 -1.027 -1.267 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.360 -2.394 -0.656 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.293 -2.950 -2.751 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.202 -0.773 -4.072 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.781 -0.502 -1.398 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.669 -0.069 -3.112 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.342 -1.915 -3.678 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.977 -0.580 -2.704 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.720 -1.685 -0.652 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.840 -3.061 -1.378 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.283 -2.978 -2.863 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.482 -4.512 -0.352 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.639 -5.124 -1.640 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.855 -4.907 -1.965 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.716 -3.321 -0.642 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.515 -2.226 0.070 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.444 -0.397 -0.847 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.361 -1.102 -2.482 0.00 0.00 H+0 HETATM 175 H UNK 0 -12.374 -2.283 -2.334 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.912 -1.880 -0.299 0.00 0.00 H+0 HETATM 177 H UNK 0 -12.727 -3.198 -0.237 0.00 0.00 H+0 HETATM 178 H UNK 0 -12.422 -1.644 0.647 0.00 0.00 H+0 HETATM 179 H UNK 0 -14.043 -0.454 -1.631 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.176 -0.564 -3.744 0.00 0.00 H+0 HETATM 181 H UNK 0 -13.882 3.612 -0.649 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.022 4.092 0.588 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.356 3.206 2.991 0.00 0.00 H+0 HETATM 184 H UNK 0 -14.073 4.149 1.680 0.00 0.00 H+0 HETATM 185 H UNK 0 -15.415 2.272 1.764 0.00 0.00 H+0 HETATM 186 H UNK 0 -14.540 -1.442 2.153 0.00 0.00 H+0 HETATM 187 H UNK 0 -14.445 0.419 0.147 0.00 0.00 H+0 HETATM 188 H UNK 0 -16.048 1.446 -0.713 0.00 0.00 H+0 HETATM 189 H UNK 0 -11.339 2.647 3.153 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.820 4.295 2.576 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.015 1.614 1.294 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.510 2.069 3.600 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.850 3.852 0.040 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.437 2.797 0.030 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.878 5.106 0.275 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.469 6.330 2.060 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.275 3.922 3.055 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.522 5.246 2.178 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.475 2.866 0.508 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.673 4.070 0.173 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.881 2.644 3.407 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.466 1.396 2.265 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.632 2.377 2.747 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.143 1.620 1.134 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.051 -0.319 2.572 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.258 0.455 3.946 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.059 -1.096 1.708 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.598 -1.294 3.793 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.995 0.598 3.189 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.749 0.021 0.145 0.00 0.00 H+0 HETATM 211 H UNK 0 0.779 -0.395 1.144 0.00 0.00 H+0 HETATM 212 H UNK 0 1.230 1.419 2.616 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.209 2.263 2.098 0.00 0.00 H+0 HETATM 214 H UNK 0 1.225 2.550 1.133 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 104 105 CONECT 3 2 4 34 106 CONECT 4 3 5 CONECT 5 4 6 33 107 CONECT 6 5 7 108 109 CONECT 7 6 8 28 110 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 111 CONECT 12 11 112 113 114 CONECT 13 11 14 15 115 CONECT 14 13 116 CONECT 15 13 16 20 CONECT 16 15 17 117 CONECT 17 16 18 118 CONECT 18 17 19 26 CONECT 19 18 20 21 CONECT 20 19 15 119 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 120 CONECT 24 23 25 26 CONECT 25 24 121 122 123 CONECT 26 24 27 18 CONECT 27 26 CONECT 28 7 29 31 124 CONECT 29 28 30 CONECT 30 29 125 126 127 CONECT 31 28 32 33 128 CONECT 32 31 129 130 131 CONECT 33 31 5 CONECT 34 3 35 36 132 CONECT 35 34 133 134 135 CONECT 36 34 37 38 136 CONECT 37 36 137 CONECT 38 36 39 40 138 CONECT 39 38 139 140 141 CONECT 40 38 41 42 142 CONECT 41 40 143 CONECT 42 40 43 44 144 CONECT 43 42 145 146 147 CONECT 44 42 45 99 148 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 149 CONECT 49 48 50 150 CONECT 50 49 51 52 151 CONECT 51 50 152 153 154 CONECT 52 50 53 54 155 CONECT 53 52 156 CONECT 54 52 55 157 158 CONECT 55 54 56 57 159 CONECT 56 55 160 CONECT 57 55 58 161 162 CONECT 58 57 59 163 164 CONECT 59 58 60 165 166 CONECT 60 59 61 62 167 CONECT 61 60 168 169 170 CONECT 62 60 63 171 172 CONECT 63 62 64 173 174 CONECT 64 63 65 66 175 CONECT 65 64 176 177 178 CONECT 66 64 67 68 179 CONECT 67 66 180 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 72 80 CONECT 71 70 181 CONECT 72 70 73 CONECT 73 72 74 82 182 CONECT 74 73 75 183 184 CONECT 75 74 76 80 185 CONECT 76 75 77 78 79 CONECT 77 76 CONECT 78 76 CONECT 79 76 186 CONECT 80 75 81 70 187 CONECT 81 80 188 CONECT 82 73 83 189 190 CONECT 83 82 84 85 191 CONECT 84 83 192 CONECT 85 83 86 193 194 CONECT 86 85 87 88 195 CONECT 87 86 196 CONECT 88 86 89 197 198 CONECT 89 88 90 91 199 CONECT 90 89 200 CONECT 91 89 92 201 202 CONECT 92 91 93 203 204 CONECT 93 92 94 205 206 CONECT 94 93 95 96 207 CONECT 95 94 208 CONECT 96 94 97 98 209 CONECT 97 96 98 CONECT 98 97 99 96 210 CONECT 99 98 100 44 211 CONECT 100 99 212 213 214 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 2 CONECT 106 3 CONECT 107 5 CONECT 108 6 CONECT 109 6 CONECT 110 7 CONECT 111 11 CONECT 112 12 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 14 CONECT 117 16 CONECT 118 17 CONECT 119 20 CONECT 120 23 CONECT 121 25 CONECT 122 25 CONECT 123 25 CONECT 124 28 CONECT 125 30 CONECT 126 30 CONECT 127 30 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 32 CONECT 132 34 CONECT 133 35 CONECT 134 35 CONECT 135 35 CONECT 136 36 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 39 CONECT 141 39 CONECT 142 40 CONECT 143 41 CONECT 144 42 CONECT 145 43 CONECT 146 43 CONECT 147 43 CONECT 148 44 CONECT 149 48 CONECT 150 49 CONECT 151 50 CONECT 152 51 CONECT 153 51 CONECT 154 51 CONECT 155 52 CONECT 156 53 CONECT 157 54 CONECT 158 54 CONECT 159 55 CONECT 160 56 CONECT 161 57 CONECT 162 57 CONECT 163 58 CONECT 164 58 CONECT 165 59 CONECT 166 59 CONECT 167 60 CONECT 168 61 CONECT 169 61 CONECT 170 61 CONECT 171 62 CONECT 172 62 CONECT 173 63 CONECT 174 63 CONECT 175 64 CONECT 176 65 CONECT 177 65 CONECT 178 65 CONECT 179 66 CONECT 180 67 CONECT 181 71 CONECT 182 73 CONECT 183 74 CONECT 184 74 CONECT 185 75 CONECT 186 79 CONECT 187 80 CONECT 188 81 CONECT 189 82 CONECT 190 82 CONECT 191 83 CONECT 192 84 CONECT 193 85 CONECT 194 85 CONECT 195 86 CONECT 196 87 CONECT 197 88 CONECT 198 88 CONECT 199 89 CONECT 200 90 CONECT 201 91 CONECT 202 91 CONECT 203 92 CONECT 204 92 CONECT 205 93 CONECT 206 93 CONECT 207 94 CONECT 208 95 CONECT 209 96 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 100 CONECT 214 100 MASTER 0 0 0 0 0 0 0 0 214 0 438 0 END SMILES for NP0016850 (Deplelide A)[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(C([H])([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@@]2([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])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])([C@@]3([H])O[H])[S](=O)(=O)O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]3([H])O[C@@]3([H])[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H] INCHI for NP0016850 (Deplelide A)InChI=1S/C72H114O27S/c1-13-55(95-59-33-56(67(93-12)43(11)94-59)96-71(88)41(9)64(85)44-23-24-50-51(27-44)54(79)26-37(5)60(50)81)38(6)62(83)39(7)63(84)40(8)65-42(10)66-68(98-66)52(77)19-15-18-45(73)28-47(75)29-48(76)30-49-32-57(100(90,91)92)69(86)72(89,99-49)70(87)61(82)36(4)21-20-34(2)16-14-17-46(74)31-53(78)35(3)22-25-58(80)97-65/h22-27,34-36,38-43,45-49,52-53,55-57,59,61-69,73-78,82-86,89H,13-21,28-33H2,1-12H3,(H,90,91,92)/b25-22-/t34-,35+,36-,38+,39-,40+,41-,42-,43-,45+,46-,47+,48-,49-,52+,53-,55+,56-,57+,59+,61+,62+,63+,64+,65-,66+,67-,68+,69-,72-/m1/s1 3D Structure for NP0016850 (Deplelide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H114O27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1443.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1442.72682 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3R,5S,7S,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3R,5S,7S,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@H]1C[C@@H](OC(=O)[C@H](C)[C@H](O)C2=CC3=C(C=C2)C(=O)C(C)=CC3=O)[C@H](OC)[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)CCC[C@@H](C)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@@H]([C@H]2O)S(O)(=O)=O)C[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)[C@@H]2O[C@H]2[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H114O27S/c1-13-55(95-59-33-56(67(93-12)43(11)94-59)96-71(88)41(9)64(85)44-23-24-50-51(27-44)54(79)26-37(5)60(50)81)38(6)62(83)39(7)63(84)40(8)65-42(10)66-68(98-66)52(77)19-15-18-45(73)28-47(75)29-48(76)30-49-32-57(100(90,91)92)69(86)72(89,99-49)70(87)61(82)36(4)21-20-34(2)16-14-17-46(74)31-53(78)35(3)22-25-58(80)97-65/h22-27,34-36,38-43,45-49,52-53,55-57,59,61-69,73-78,82-86,89H,13-21,28-33H2,1-12H3,(H,90,91,92)/b25-22-/t34-,35+,36-,38+,39-,40+,41-,42-,43-,45+,46-,47+,48-,49-,52?,53-,55+,56-,57+,59+,61+,62+,63+,64+,65-,66+,67-,68+,69-,72-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CZESJZSNYKFZFV-QICOVCNXSA-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 | NPA023851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439325 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
