Showing NP-Card for A447 D (NP0024700)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:00:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A447 D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A447 D is found in Streptomyces cyaneus. A447 D was first documented in 1987 (Shimosaka, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024700 (A447 D)
Mrv1652306192119003D
169178 0 0 0 0 999 V2000
0.7821 3.4733 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 2.1304 0.0602 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.9908 2.3284 -3.9938 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.6575 2.5407 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 2.2002 -5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 0.8584 -5.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3882 1.9291 -5.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7993 -1.3727 0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2611 -0.9814 0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2464 -2.1447 0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6509 -1.6853 1.1916 N 0 0 2 0 0 0 0 0 0 0 0 0
7.1013 -0.7401 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5903 -2.8135 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 -2.9822 2.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3819 -2.1043 3.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 -2.1597 4.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9941 -3.3516 5.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3501 -1.5560 7.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1413 -2.4256 8.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1179 -3.8571 8.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -4.7092 8.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1271 -0.8700 6.0091 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6279 0.5722 6.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2079 -0.9410 5.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 -3.5663 1.6890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4400 -4.9635 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5390 0.1978 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1485 -0.4595 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0024700 (A447 D)
RDKit 3D
169178 0 0 0 0 0 0 0 0999 V2000
0.7821 3.4733 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 2.1304 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.9746 -0.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0815 1.4213 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 0.6452 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 -0.4947 -1.9547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2292 0.0517 -1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 0.4262 -3.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0324 1.2647 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 1.1402 -3.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9908 2.3284 -3.9938 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6575 2.5407 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 2.2002 -5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 0.8584 -5.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3882 1.9291 -5.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 2.2130 -6.8787 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8399 3.0330 -6.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 4.3246 -6.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1114 5.2948 -6.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 4.8315 -6.1198 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5505 6.2609 -6.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 6.7481 -4.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8031 8.2062 -4.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 8.8292 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 8.6136 -2.8838 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9617 6.6783 -4.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0024700 (A447 D)
Mrv1652306192119003D
169178 0 0 0 0 999 V2000
0.7821 3.4733 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 2.1304 0.0602 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.2572 -2.7835 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 0.1978 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1485 -0.4595 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6144 -2.4568 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3811 -3.4900 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5733 -3.3922 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3102 -3.8013 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3299 -2.2153 3.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6681 -3.3306 6.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -4.3027 4.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -3.9202 5.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 -3.7480 6.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 -1.6397 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7244 -2.0733 9.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -2.3874 9.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -4.2272 6.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 -5.5706 6.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3947 -5.7753 5.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 -6.3417 6.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 -1.0712 7.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 1.2631 6.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 0.8406 5.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.7345 6.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -3.6249 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0729 -4.9500 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 -5.3513 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -6.9485 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 -9.1101 3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 -9.4325 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
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67158 1 1 0 0 0
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19108 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024700
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C2=O)C(O[H])=C2C(=C1O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H86N2O21/c1-12-60(71)25-40(79-44-22-33(61(8)9)57(30(6)75-44)82-46-24-38(66)58(31(7)77-46)81-42-20-17-36(64)27(3)73-42)48-51(55(70)49-50(54(48)69)53(68)47-32(52(49)67)14-13-15-37(47)65)59(60)83-45-23-34(62(10)11)56(29(5)76-45)80-43-21-18-39(28(4)74-43)78-41-19-16-35(63)26(2)72-41/h13-15,26-31,33-34,36,38-46,56-59,64-66,69-71H,12,16-25H2,1-11H3/t26-,27-,28-,29-,30-,31-,33+,34+,36+,38+,39+,40-,41+,42+,43+,44+,45+,46+,56-,57-,58-,59+,60+/m0/s1
> <INCHI_KEY>
AJUSZXPINBTFNU-JGVURPKLSA-N
> <FORMULA>
C60H86N2O21
> <MOLECULAR_WEIGHT>
1171.341
> <EXACT_MASS>
1170.572307797
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
124.74229853545054
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7R,8R,10S)-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
6.188704868170604
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.787760658070175
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992836735989183
> <JCHEM_PKA_STRONGEST_BASIC>
8.366906003990193
> <JCHEM_POLAR_SURFACE_AREA>
289.8299999999999
> <JCHEM_REFRACTIVITY>
294.41490000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,10S)-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024700 (A447 D)
RDKit 3D
169178 0 0 0 0 0 0 0 0999 V2000
0.7821 3.4733 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 2.1304 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.9746 -0.1878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0815 1.4213 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 0.6452 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 -0.4947 -1.9547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2292 0.0517 -1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 0.4262 -3.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0324 1.2647 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 1.1402 -3.9669 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9908 2.3284 -3.9938 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6575 2.5407 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 2.2002 -5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 0.8584 -5.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3882 1.9291 -5.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 2.2130 -6.8787 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8399 3.0330 -6.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 4.3246 -6.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1114 5.2948 -6.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 4.8315 -6.1198 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5505 6.2609 -6.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 6.7481 -4.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8031 8.2062 -4.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5350 8.8292 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 8.6136 -2.8838 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.7025 7.1278 -3.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2231 6.8867 -2.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 6.6783 -4.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1588 4.3340 -7.4043 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2186 2.8971 -7.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -0.4712 -5.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3585 -1.6666 -5.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 -0.7544 -3.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -1.6364 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -2.8223 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -2.9736 -2.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 -3.8640 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 -3.6949 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -2.5096 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -2.2845 2.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -1.4979 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -0.3098 0.5637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9833 -0.6082 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7993 -1.3727 0.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2611 -0.9814 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 -2.1447 0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6509 -1.6853 1.1916 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1013 -0.7401 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5903 -2.8135 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 -2.9822 2.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3819 -2.1043 3.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 -2.1597 4.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9941 -3.3516 5.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -3.2959 5.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -1.8676 5.7334 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9695 -1.7564 6.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 -1.9209 6.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3501 -1.5560 7.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -2.4256 8.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 -3.8571 8.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -4.7092 8.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -4.1815 6.6487 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5191 -5.5467 6.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 -3.2413 5.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 -0.8700 6.0091 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6279 0.5722 6.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2079 -0.9410 5.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 -3.5663 1.6890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4400 -4.9635 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -2.7646 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -4.7651 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -4.5852 3.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 -6.0457 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -7.0844 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 -8.3037 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -8.4859 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -7.4501 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -7.7114 -1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 -6.2210 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -5.1189 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -5.2957 -1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7643 3.4373 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 4.2437 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 3.7918 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1837 1.8693 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 2.2788 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 0.8752 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 1.5297 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.3674 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -0.8893 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 0.9974 -3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 0.9586 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 2.3058 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7017 0.2580 -3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2286 1.6608 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3448 3.3932 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9398 2.7957 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6184 1.2891 -4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7030 3.0593 -5.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5885 2.2008 -6.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 0.7942 -6.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9683 1.2764 -7.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 3.2631 -7.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 2.4651 -6.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 4.1565 -5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0024700 (A447 D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.782 3.473 -0.540 0.00 0.00 C+0 HETATM 2 C UNK 0 1.190 2.130 0.060 0.00 0.00 C+0 HETATM 3 C UNK 0 0.185 0.975 -0.188 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.081 1.421 0.326 0.00 0.00 O+0 HETATM 5 C UNK 0 0.085 0.645 -1.688 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.903 -0.495 -1.955 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.229 0.052 -1.840 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.783 0.426 -3.101 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.032 1.265 -2.836 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.082 1.140 -3.967 0.00 0.00 C+0 HETATM 11 N UNK 0 -5.991 2.328 -3.994 0.00 0.00 N+0 HETATM 12 C UNK 0 -6.657 2.541 -2.702 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.022 2.200 -5.031 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.330 0.858 -5.303 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.388 1.929 -5.507 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.119 2.213 -6.879 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.840 3.033 -6.929 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.004 4.325 -6.126 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.111 5.295 -6.685 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.468 4.832 -6.120 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.551 6.261 -6.021 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.348 6.748 -4.697 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.803 8.206 -4.669 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.535 8.829 -3.307 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.082 8.614 -2.884 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.941 9.059 -1.539 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.702 7.128 -3.034 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.223 6.887 -2.754 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.962 6.678 -4.370 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.159 4.334 -7.404 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.586 4.859 -7.532 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.219 2.897 -7.477 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.536 -0.471 -5.165 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.359 -1.667 -5.633 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.145 -0.754 -3.808 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.890 -1.636 -0.959 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.609 -2.822 -1.232 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.216 -2.974 -2.450 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.699 -3.864 -0.292 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.103 -3.695 0.959 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.404 -2.510 1.253 0.00 0.00 C+0 HETATM 42 O UNK 0 0.147 -2.285 2.494 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.246 -1.498 0.289 0.00 0.00 C+0 HETATM 44 C UNK 0 0.666 -0.310 0.564 0.00 0.00 C+0 HETATM 45 O UNK 0 1.983 -0.608 0.064 0.00 0.00 O+0 HETATM 46 C UNK 0 2.799 -1.373 0.947 0.00 0.00 C+0 HETATM 47 C UNK 0 4.261 -0.981 0.680 0.00 0.00 C+0 HETATM 48 C UNK 0 5.246 -2.145 0.966 0.00 0.00 C+0 HETATM 49 N UNK 0 6.651 -1.685 1.192 0.00 0.00 N+0 HETATM 50 C UNK 0 7.101 -0.740 0.162 0.00 0.00 C+0 HETATM 51 C UNK 0 7.590 -2.813 1.227 0.00 0.00 C+0 HETATM 52 C UNK 0 4.659 -2.982 2.138 0.00 0.00 C+0 HETATM 53 O UNK 0 4.382 -2.104 3.244 0.00 0.00 O+0 HETATM 54 C UNK 0 5.304 -2.160 4.324 0.00 0.00 C+0 HETATM 55 C UNK 0 4.994 -3.352 5.228 0.00 0.00 C+0 HETATM 56 C UNK 0 3.548 -3.296 5.728 0.00 0.00 C+0 HETATM 57 C UNK 0 2.984 -1.868 5.733 0.00 0.00 C+0 HETATM 58 O UNK 0 1.970 -1.756 6.739 0.00 0.00 O+0 HETATM 59 C UNK 0 0.652 -1.921 6.213 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.350 -1.556 7.307 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.141 -2.426 8.541 0.00 0.00 C+0 HETATM 62 C UNK 0 0.118 -3.857 8.139 0.00 0.00 C+0 HETATM 63 O UNK 0 0.385 -4.709 8.987 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.067 -4.181 6.649 0.00 0.00 C+0 HETATM 65 C UNK 0 0.519 -5.547 6.311 0.00 0.00 C+0 HETATM 66 O UNK 0 0.458 -3.241 5.721 0.00 0.00 O+0 HETATM 67 C UNK 0 4.127 -0.870 6.009 0.00 0.00 C+0 HETATM 68 C UNK 0 3.628 0.572 6.012 0.00 0.00 C+0 HETATM 69 O UNK 0 5.208 -0.941 5.066 0.00 0.00 O+0 HETATM 70 C UNK 0 3.291 -3.566 1.689 0.00 0.00 C+0 HETATM 71 C UNK 0 3.440 -4.963 1.098 0.00 0.00 C+0 HETATM 72 O UNK 0 2.653 -2.765 0.680 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.198 -4.765 1.972 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.735 -4.585 3.094 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.838 -6.046 1.640 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.835 -7.084 2.583 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.442 -8.304 2.284 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.055 -8.486 1.046 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.059 -7.450 0.114 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.689 -7.711 -1.074 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.445 -6.221 0.402 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.450 -5.119 -0.580 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.097 -5.296 -1.608 0.00 0.00 O+0 HETATM 84 H UNK 0 0.764 3.437 -1.632 0.00 0.00 H+0 HETATM 85 H UNK 0 1.504 4.244 -0.250 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.203 3.792 -0.185 0.00 0.00 H+0 HETATM 87 H UNK 0 2.184 1.869 -0.323 0.00 0.00 H+0 HETATM 88 H UNK 0 1.294 2.279 1.143 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.784 0.875 -0.079 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.246 1.530 -2.244 0.00 0.00 H+0 HETATM 91 H UNK 0 1.072 0.367 -2.078 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.715 -0.889 -2.962 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.036 0.997 -3.666 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.492 0.959 -1.887 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.715 2.306 -2.690 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.702 0.258 -3.749 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.229 1.661 -2.385 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.345 3.393 -2.757 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.940 2.796 -1.916 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.618 1.289 -4.907 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.703 3.059 -5.007 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.588 2.201 -6.034 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.014 0.794 -6.155 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.968 1.276 -7.427 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.583 3.263 -7.971 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.999 2.465 -6.513 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.681 4.157 -5.092 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.303 6.120 -6.191 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.999 4.380 -5.271 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.938 6.156 -3.985 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.260 8.773 -5.437 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.866 8.279 -4.925 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.767 9.901 -3.323 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.207 8.390 -2.558 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.442 9.233 -3.525 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.991 9.159 -1.357 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.278 6.514 -2.329 0.00 0.00 H+0 HETATM 118 H UNK 0 0.028 5.834 -2.924 0.00 0.00 H+0 HETATM 119 H UNK 0 0.041 7.143 -1.724 0.00 0.00 H+0 HETATM 120 H UNK 0 0.404 7.472 -3.436 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.606 4.690 -8.284 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.076 4.428 -8.412 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.186 4.574 -6.663 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.607 5.949 -7.625 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.615 -0.427 -5.758 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.261 -1.789 -5.025 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.781 -2.592 -5.526 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.652 -1.561 -6.682 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.594 -2.123 -2.755 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.009 -3.072 3.066 0.00 0.00 H+0 HETATM 131 H UNK 0 0.689 -0.072 1.635 0.00 0.00 H+0 HETATM 132 H UNK 0 2.531 -1.146 1.986 0.00 0.00 H+0 HETATM 133 H UNK 0 4.490 -0.098 1.290 0.00 0.00 H+0 HETATM 134 H UNK 0 4.377 -0.662 -0.364 0.00 0.00 H+0 HETATM 135 H UNK 0 5.257 -2.784 0.071 0.00 0.00 H+0 HETATM 136 H UNK 0 6.539 0.198 0.204 0.00 0.00 H+0 HETATM 137 H UNK 0 8.149 -0.460 0.326 0.00 0.00 H+0 HETATM 138 H UNK 0 7.014 -1.160 -0.847 0.00 0.00 H+0 HETATM 139 H UNK 0 8.614 -2.457 1.388 0.00 0.00 H+0 HETATM 140 H UNK 0 7.381 -3.490 2.060 0.00 0.00 H+0 HETATM 141 H UNK 0 7.573 -3.392 0.296 0.00 0.00 H+0 HETATM 142 H UNK 0 5.310 -3.801 2.457 0.00 0.00 H+0 HETATM 143 H UNK 0 6.330 -2.215 3.948 0.00 0.00 H+0 HETATM 144 H UNK 0 5.668 -3.331 6.093 0.00 0.00 H+0 HETATM 145 H UNK 0 5.156 -4.303 4.710 0.00 0.00 H+0 HETATM 146 H UNK 0 2.920 -3.920 5.081 0.00 0.00 H+0 HETATM 147 H UNK 0 3.486 -3.748 6.725 0.00 0.00 H+0 HETATM 148 H UNK 0 2.558 -1.640 4.748 0.00 0.00 H+0 HETATM 149 H UNK 0 0.512 -1.227 5.376 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.237 -0.505 7.595 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.371 -1.695 6.931 0.00 0.00 H+0 HETATM 152 H UNK 0 0.724 -2.073 9.112 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.027 -2.387 9.182 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.150 -4.227 6.479 0.00 0.00 H+0 HETATM 155 H UNK 0 1.595 -5.571 6.518 0.00 0.00 H+0 HETATM 156 H UNK 0 0.395 -5.775 5.248 0.00 0.00 H+0 HETATM 157 H UNK 0 0.046 -6.342 6.896 0.00 0.00 H+0 HETATM 158 H UNK 0 4.548 -1.071 7.002 0.00 0.00 H+0 HETATM 159 H UNK 0 4.456 1.263 6.204 0.00 0.00 H+0 HETATM 160 H UNK 0 3.214 0.841 5.033 0.00 0.00 H+0 HETATM 161 H UNK 0 2.860 0.735 6.774 0.00 0.00 H+0 HETATM 162 H UNK 0 2.608 -3.625 2.545 0.00 0.00 H+0 HETATM 163 H UNK 0 3.872 -5.658 1.825 0.00 0.00 H+0 HETATM 164 H UNK 0 4.073 -4.950 0.205 0.00 0.00 H+0 HETATM 165 H UNK 0 2.464 -5.351 0.786 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.360 -6.949 3.553 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.439 -9.110 3.014 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.533 -9.432 0.806 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.651 -6.892 -1.621 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 3 1 87 88 CONECT 3 44 5 2 4 CONECT 4 3 89 CONECT 5 3 6 90 91 CONECT 6 36 5 7 92 CONECT 7 6 8 CONECT 8 9 35 7 93 CONECT 9 8 10 94 95 CONECT 10 9 14 11 96 CONECT 11 12 13 10 CONECT 12 11 97 98 99 CONECT 13 11 100 101 102 CONECT 14 10 33 15 103 CONECT 15 14 16 CONECT 16 17 32 15 104 CONECT 17 16 18 105 106 CONECT 18 17 20 19 107 CONECT 19 18 108 CONECT 20 18 30 21 109 CONECT 21 20 22 CONECT 22 23 29 21 110 CONECT 23 22 24 111 112 CONECT 24 23 25 113 114 CONECT 25 24 27 26 115 CONECT 26 25 116 CONECT 27 25 29 28 117 CONECT 28 27 118 119 120 CONECT 29 27 22 CONECT 30 20 32 31 121 CONECT 31 30 122 123 124 CONECT 32 30 16 CONECT 33 14 35 34 125 CONECT 34 33 126 127 128 CONECT 35 33 8 CONECT 36 37 43 6 CONECT 37 36 39 38 CONECT 38 37 129 CONECT 39 82 40 37 CONECT 40 73 39 41 CONECT 41 40 43 42 CONECT 42 41 130 CONECT 43 41 36 44 CONECT 44 43 3 45 131 CONECT 45 44 46 CONECT 46 47 72 45 132 CONECT 47 46 48 133 134 CONECT 48 47 52 49 135 CONECT 49 50 51 48 CONECT 50 49 136 137 138 CONECT 51 49 139 140 141 CONECT 52 48 70 53 142 CONECT 53 52 54 CONECT 54 55 69 53 143 CONECT 55 54 56 144 145 CONECT 56 55 57 146 147 CONECT 57 56 67 58 148 CONECT 58 57 59 CONECT 59 66 60 58 149 CONECT 60 59 61 150 151 CONECT 61 60 62 152 153 CONECT 62 63 61 64 CONECT 63 62 CONECT 64 62 66 65 154 CONECT 65 64 155 156 157 CONECT 66 59 64 CONECT 67 57 69 68 158 CONECT 68 67 159 160 161 CONECT 69 67 54 CONECT 70 52 72 71 162 CONECT 71 70 163 164 165 CONECT 72 70 46 CONECT 73 75 40 74 CONECT 74 73 CONECT 75 73 81 76 CONECT 76 77 75 166 CONECT 77 78 76 167 CONECT 78 79 77 168 CONECT 79 81 78 80 CONECT 80 79 169 CONECT 81 82 75 79 CONECT 82 81 39 83 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 22 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 28 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 31 CONECT 125 33 CONECT 126 34 CONECT 127 34 CONECT 128 34 CONECT 129 38 CONECT 130 42 CONECT 131 44 CONECT 132 46 CONECT 133 47 CONECT 134 47 CONECT 135 48 CONECT 136 50 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 64 CONECT 155 65 CONECT 156 65 CONECT 157 65 CONECT 158 67 CONECT 159 68 CONECT 160 68 CONECT 161 68 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 76 CONECT 167 77 CONECT 168 78 CONECT 169 80 MASTER 0 0 0 0 0 0 0 0 169 0 356 0 END SMILES for NP0024700 (A447 D)[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C2=O)C(O[H])=C2C(=C1O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0024700 (A447 D)InChI=1S/C60H86N2O21/c1-12-60(71)25-40(79-44-22-33(61(8)9)57(30(6)75-44)82-46-24-38(66)58(31(7)77-46)81-42-20-17-36(64)27(3)73-42)48-51(55(70)49-50(54(48)69)53(68)47-32(52(49)67)14-13-15-37(47)65)59(60)83-45-23-34(62(10)11)56(29(5)76-45)80-43-21-18-39(28(4)74-43)78-41-19-16-35(63)26(2)72-41/h13-15,26-31,33-34,36,38-46,56-59,64-66,69-71H,12,16-25H2,1-11H3/t26-,27-,28-,29-,30-,31-,33+,34+,36+,38+,39+,40-,41+,42+,43+,44+,45+,46+,56-,57-,58-,59+,60+/m0/s1 3D Structure for NP0024700 (A447 D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H86N2O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1171.3410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1170.57231 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7R,8R,10S)-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7R,8R,10S)-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-6-methyl-5-{[(2R,5R,6S)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C2=O)C(O[H])=C2C(=C1O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C(=O)C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H86N2O21/c1-12-60(71)25-40(79-44-22-33(61(8)9)57(30(6)75-44)82-46-24-38(66)58(31(7)77-46)81-42-20-17-36(64)27(3)73-42)48-51(55(70)49-50(54(48)69)53(68)47-32(52(49)67)14-13-15-37(47)65)59(60)83-45-23-34(62(10)11)56(29(5)76-45)80-43-21-18-39(28(4)74-43)78-41-19-16-35(63)26(2)72-41/h13-15,26-31,33-34,36,38-46,56-59,64-66,69-71H,12,16-25H2,1-11H3/t26-,27-,28-,29-,30-,31-,33+,34+,36+,38+,39+,40-,41+,42+,43+,44+,45+,46+,56-,57-,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AJUSZXPINBTFNU-JGVURPKLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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