Showing NP-Card for Chloropolysporin B (NP0021148)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:26:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chloropolysporin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chloropolysporin B is found in Faenia interjecta SANK 60983 and Saccharopolyspora. It was first documented in 1987 (PMID: 3446221). Based on a literature review very few articles have been published on (1S,2S,18R,19R,22S,25R,28S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-5,15-dichloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-{[(2S)-1-hydroxy-2-(methylamino)-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)ethylidene]amino}-48-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8(48),9,11,14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021148 (Chloropolysporin B)Mrv1652307042107573D 217230 0 0 0 0 999 V2000 -9.3444 -1.7858 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7846 -2.0611 0.6987 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.2295 -1.1227 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7884 -1.2483 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2231 -1.7462 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 -0.8920 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -1.1256 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7562 -0.0086 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 0.6229 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.5886 -1.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.1815 -0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3403 0.4178 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -0.6106 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -0.4862 -3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 0.7194 -4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.8405 -5.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 1.7510 -3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 3.2732 -4.6257 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 1.5931 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 1.0614 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 1.3051 1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 1.6339 0.5863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 1.0833 0.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5688 2.0053 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 2.1417 2.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 2.6701 1.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 2.3744 0.9853 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0715 1.7053 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 0.6632 2.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 2.0467 1.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 1.8166 1.5527 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5373 3.0664 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7510 3.7325 2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0355 3.6016 0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 3.8043 -1.1674 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2226 3.2710 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 2.8319 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7177 3.2529 -3.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 5.2800 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3448 5.9947 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 7.3271 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3245 8.0941 -2.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 7.9276 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 7.1895 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 7.8242 -1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9503 5.8626 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 5.1039 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.2512 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 3.4913 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 3.6349 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 4.4826 -2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 5.2222 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 6.0785 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 0.6357 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4278 0.1510 1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 0.1965 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6197 0.9891 0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7823 0.6042 -0.3808 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9474 1.3893 -0.1865 N 0 0 2 0 0 0 0 0 0 0 0 0 13.1141 -0.8622 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0173 -0.9653 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 -1.6401 0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7648 -1.8806 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7570 -1.0553 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1034 -0.4801 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 -0.5182 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -1.4204 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -2.2576 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -2.2575 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 -3.3266 3.3111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -1.3440 1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -3.0665 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -2.3376 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -0.9906 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -0.3686 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.1102 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -2.4500 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -3.0782 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -4.4586 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -4.9393 3.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3317 -5.7838 2.5489 O 0 0 0 0 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-6.8212 -5.4386 -1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 -6.3954 -1.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5488 -7.7172 -0.9261 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1750 -7.4569 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 -6.6166 -3.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7421 -7.6492 -3.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1256 -5.3305 -3.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1585 -5.3991 -4.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4374 -4.2045 -2.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3944 -2.9785 -3.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8195 0.2002 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1815 0.2370 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8353 1.4047 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1850 2.6601 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9107 3.7779 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6809 5.1224 0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6084 5.6581 1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2064 6.9796 1.8969 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8462 7.1163 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2125 7.8527 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5982 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H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 1.2969 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 3.5645 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 1.6003 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 2.8118 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3281 1.5154 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0528 3.9297 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 3.2966 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 4.0428 -4.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3483 5.5426 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7832 8.5751 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 8.9942 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 8.7814 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 4.2669 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 3.0522 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 4.5622 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 6.1757 -3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 1.0232 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 0.6610 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 2.0542 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9765 0.9344 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4432 0.7140 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63171 1 0 0 0 0 66172 1 0 0 0 0 67173 1 0 0 0 0 71174 1 0 0 0 0 74175 1 0 0 0 0 76176 1 0 0 0 0 80177 1 1 0 0 0 82178 1 1 0 0 0 83179 1 0 0 0 0 83180 1 0 0 0 0 84181 1 0 0 0 0 85182 1 1 0 0 0 86183 1 0 0 0 0 87184 1 1 0 0 0 88185 1 0 0 0 0 89186 1 6 0 0 0 90187 1 0 0 0 0 93188 1 0 0 0 0 94189 1 0 0 0 0 96190 1 0 0 0 0 99191 1 6 0 0 0 101192 1 6 0 0 0 103193 1 6 0 0 0 104194 1 0 0 0 0 104195 1 0 0 0 0 105196 1 0 0 0 0 106197 1 1 0 0 0 107198 1 0 0 0 0 108199 1 6 0 0 0 109200 1 0 0 0 0 110201 1 1 0 0 0 111202 1 0 0 0 0 113203 1 0 0 0 0 114204 1 0 0 0 0 117205 1 6 0 0 0 119206 1 1 0 0 0 120207 1 0 0 0 0 120208 1 0 0 0 0 120209 1 0 0 0 0 121210 1 1 0 0 0 122211 1 0 0 0 0 123212 1 6 0 0 0 124213 1 0 0 0 0 125214 1 1 0 0 0 126215 1 0 0 0 0 127216 1 0 0 0 0 128217 1 0 0 0 0 M END > <DATABASE_ID> NP0021148 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 > <INCHI_IDENTIFIER> InChI=1S/C83H89Cl3N8O34/c1-27-61(101)42(87)24-52(119-27)126-71-32-8-14-46(40(85)18-32)122-48-20-34-21-49(73(48)128-83-70(110)67(107)64(104)51(26-96)125-83)123-47-15-9-33(19-41(47)86)72(127-82-69(109)66(106)63(103)50(25-95)124-82)60(93-74(111)54(88-3)29-4-10-36(11-5-29)121-81-68(108)65(105)62(102)28(2)120-81)78(115)90-56(31-7-13-44(99)39(84)17-31)75(112)91-57(34)77(114)89-55-30-6-12-43(98)37(16-30)53-38(22-35(97)23-45(53)100)58(80(117)118)92-79(116)59(71)94-76(55)113/h4-23,27-28,42,50-52,54-72,81-83,88,95-110H,24-26,87H2,1-3H3,(H,89,114)(H,90,115)(H,91,112)(H,92,116)(H,93,111)(H,94,113)(H,117,118)/t27-,28+,42-,50-,51-,52+,54+,55+,56+,57-,58+,59+,60-,61+,62-,63-,64+,65+,66-,67+,68-,69+,70-,71+,72-,81+,82-,83+/m1/s1 > <INCHI_KEY> PCGBWZQZOMMXGB-ZUKGUJQESA-N > <FORMULA> C83H89Cl3N8O34 > <MOLECULAR_WEIGHT> 1849.0 > <EXACT_MASS> 1846.4546751 > <JCHEM_ACCEPTOR_COUNT> 34 > <JCHEM_ATOM_COUNT> 217 > <JCHEM_AVERAGE_POLARIZABILITY> 182.89687593517547 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,18R,19R,22S,25R,28S,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(methylamino)-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid > <ALOGPS_LOGP> 1.96 > <JCHEM_LOGP> -4.374873180711721 > <ALOGPS_LOGS> -3.85 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 7.962308633193005 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.987603967028076 > <JCHEM_PKA_STRONGEST_BASIC> 9.619517397459445 > <JCHEM_POLAR_SURFACE_AREA> 665.9300000000004 > <JCHEM_REFRACTIVITY> 431.94769999999966 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.62e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,18R,19R,22S,25R,28S,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(methylamino)-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021148 (Chloropolysporin B)RDKit 3D 217230 0 0 0 0 0 0 0 0999 V2000 -9.3444 -1.7858 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7846 -2.0611 0.6987 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2295 -1.1227 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7884 -1.2483 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2231 -1.7462 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 -0.8920 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -1.1256 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7562 -0.0086 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 0.6229 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.5886 -1.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 0.1815 -0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3403 0.4178 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -0.6106 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -0.4862 -3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 0.7194 -4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.8405 -5.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 1.7510 -3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 3.2732 -4.6257 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 1.5931 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 1.0614 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 1.3051 1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 1.6339 0.5863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 1.0833 0.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5688 2.0053 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 2.1417 2.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 2.6701 1.7227 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 2.3744 0.9853 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0715 1.7053 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 0.6632 2.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 2.0467 1.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 1.8166 1.5527 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5373 3.0664 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7510 3.7325 2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0355 3.6016 0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 3.8043 -1.1674 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2226 3.2710 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3630 2.8319 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7177 3.2529 -3.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 5.2800 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3448 5.9947 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 7.3271 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3245 8.0941 -2.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 7.9276 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 7.1895 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 7.8242 -1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9503 5.8626 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 5.1039 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.2512 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 3.4913 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 3.6349 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 4.4826 -2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 5.2222 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 6.0785 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 0.6357 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4278 0.1510 1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 0.1965 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6197 0.9891 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7823 0.6042 -0.3808 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9474 1.3893 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1141 -0.8622 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0173 -0.9653 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 -1.6401 0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7648 -1.8806 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7570 -1.0553 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1034 -0.4801 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 -0.5182 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -1.4204 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -2.2576 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -2.2575 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 -3.3266 3.3111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -1.3440 1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -3.0665 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -2.3376 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -0.9906 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -0.3686 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -1.1102 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -2.4500 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -3.0782 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -4.4586 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -4.9393 3.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3317 -5.7838 2.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -6.4114 3.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1895 -7.2126 2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 -7.7747 4.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -7.4394 4.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3916 -8.0956 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -6.5827 4.8984 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0823 -7.3639 5.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -5.6537 3.9346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7560 -4.6856 4.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -3.3904 2.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -3.3507 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -2.3890 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -2.1491 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 -2.9318 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -3.9118 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -4.1487 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -5.5820 -0.0521 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 -2.5243 -1.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4138 -3.2004 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -4.3613 -1.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8212 -5.4386 -1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 -6.3954 -1.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5488 -7.7172 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1750 -7.4569 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 -6.6166 -3.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7421 -7.6492 -3.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1256 -5.3305 -3.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1585 -5.3991 -4.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4374 -4.2045 -2.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3944 -2.9785 -3.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8195 0.2002 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1815 0.2370 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8353 1.4047 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1850 2.6601 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9107 3.7779 0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6809 5.1224 0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6084 5.6581 1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2064 6.9796 1.8969 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8462 7.1163 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2125 7.8527 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5982 9.0850 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6056 7.2635 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.7294 7.9706 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 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0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 2.8118 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3281 1.5154 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0528 3.9297 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 3.2966 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8512 4.0428 -4.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3483 5.5426 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7832 8.5751 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 8.9942 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 8.7814 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 4.2669 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 3.0522 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 4.5622 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 6.1757 -3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 1.0232 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 0.6610 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 2.0542 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9765 0.9344 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4432 0.7140 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8317 2.3438 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8031 1.0013 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 3133 1 6 6134 1 0 7135 1 6 10136 1 0 11137 1 1 13138 1 0 14139 1 0 16140 1 0 19141 1 0 22142 1 0 23143 1 6 26144 1 0 27145 1 6 30146 1 0 31147 1 1 34148 1 0 35149 1 1 38150 1 0 40151 1 0 42152 1 0 43153 1 0 45154 1 0 48155 1 0 50156 1 0 51157 1 0 53158 1 0 54159 1 6 56160 1 6 57161 1 0 57162 1 0 58163 1 6 59164 1 0 59165 1 0 60166 1 6 61167 1 0 62168 1 6 63169 1 0 63170 1 0 63171 1 0 66172 1 0 67173 1 0 71174 1 0 74175 1 0 76176 1 0 80177 1 1 82178 1 1 83179 1 0 83180 1 0 84181 1 0 85182 1 1 86183 1 0 87184 1 1 88185 1 0 89186 1 6 90187 1 0 93188 1 0 94189 1 0 96190 1 0 99191 1 6 101192 1 6 103193 1 6 104194 1 0 104195 1 0 105196 1 0 106197 1 1 107198 1 0 108199 1 6 109200 1 0 110201 1 1 111202 1 0 113203 1 0 114204 1 0 117205 1 6 119206 1 1 120207 1 0 120208 1 0 120209 1 0 121210 1 1 122211 1 0 123212 1 6 124213 1 0 125214 1 1 126215 1 0 127216 1 0 128217 1 0 M END PDB for NP0021148 (Chloropolysporin B)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 -9.344 -1.786 2.025 0.00 0.00 C+0 HETATM 2 N UNK 0 -9.785 -2.061 0.699 0.00 0.00 N+0 HETATM 3 C UNK 0 -9.229 -1.123 -0.307 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.788 -1.248 -0.358 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.223 -1.746 0.675 0.00 0.00 O+0 HETATM 6 N UNK 0 -6.942 -0.892 -1.439 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.468 -1.126 -1.443 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.756 -0.009 -0.873 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.478 0.623 0.036 0.00 0.00 O+0 HETATM 10 N UNK 0 -3.509 0.589 -1.027 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.146 0.182 -0.729 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.340 0.418 -1.967 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.564 -0.611 -2.446 0.00 0.00 C+0 HETATM 14 C UNK 0 0.215 -0.486 -3.571 0.00 0.00 C+0 HETATM 15 C UNK 0 0.228 0.719 -4.257 0.00 0.00 C+0 HETATM 16 O UNK 0 1.032 0.841 -5.411 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.532 1.751 -3.801 0.00 0.00 C+0 HETATM 18 Cl UNK 0 -0.549 3.273 -4.626 0.00 0.00 Cl+0 HETATM 19 C UNK 0 -1.314 1.593 -2.655 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.674 1.061 0.404 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.569 1.305 1.310 0.00 0.00 O+0 HETATM 22 N UNK 0 -0.424 1.634 0.586 0.00 0.00 N+0 HETATM 23 C UNK 0 0.895 1.083 0.794 0.00 0.00 C+0 HETATM 24 C UNK 0 1.569 2.005 1.780 0.00 0.00 C+0 HETATM 25 O UNK 0 0.787 2.142 2.831 0.00 0.00 O+0 HETATM 26 N UNK 0 2.788 2.670 1.723 0.00 0.00 N+0 HETATM 27 C UNK 0 3.974 2.374 0.985 0.00 0.00 C+0 HETATM 28 C UNK 0 5.072 1.705 1.780 0.00 0.00 C+0 HETATM 29 O UNK 0 4.603 0.663 2.333 0.00 0.00 O+0 HETATM 30 N UNK 0 6.409 2.047 1.984 0.00 0.00 N+0 HETATM 31 C UNK 0 7.767 1.817 1.553 0.00 0.00 C+0 HETATM 32 C UNK 0 8.537 3.066 1.289 0.00 0.00 C+0 HETATM 33 O UNK 0 8.751 3.732 2.396 0.00 0.00 O+0 HETATM 34 N UNK 0 9.036 3.602 0.091 0.00 0.00 N+0 HETATM 35 C UNK 0 8.414 3.804 -1.167 0.00 0.00 C+0 HETATM 36 C UNK 0 9.223 3.271 -2.311 0.00 0.00 C+0 HETATM 37 O UNK 0 10.363 2.832 -2.102 0.00 0.00 O+0 HETATM 38 O UNK 0 8.718 3.253 -3.601 0.00 0.00 O+0 HETATM 39 C UNK 0 8.252 5.280 -1.434 0.00 0.00 C+0 HETATM 40 C UNK 0 9.345 5.995 -1.800 0.00 0.00 C+0 HETATM 41 C UNK 0 9.226 7.327 -2.145 0.00 0.00 C+0 HETATM 42 O UNK 0 10.325 8.094 -2.526 0.00 0.00 O+0 HETATM 43 C UNK 0 7.998 7.928 -2.115 0.00 0.00 C+0 HETATM 44 C UNK 0 6.906 7.189 -1.737 0.00 0.00 C+0 HETATM 45 O UNK 0 5.677 7.824 -1.709 0.00 0.00 O+0 HETATM 46 C UNK 0 6.950 5.863 -1.384 0.00 0.00 C+0 HETATM 47 C UNK 0 5.729 5.104 -1.014 0.00 0.00 C+0 HETATM 48 C UNK 0 5.535 4.251 0.052 0.00 0.00 C+0 HETATM 49 C UNK 0 4.389 3.491 0.074 0.00 0.00 C+0 HETATM 50 C UNK 0 3.454 3.635 -0.987 0.00 0.00 C+0 HETATM 51 C UNK 0 3.618 4.483 -2.047 0.00 0.00 C+0 HETATM 52 C UNK 0 4.771 5.222 -2.058 0.00 0.00 C+0 HETATM 53 O UNK 0 4.920 6.079 -3.145 0.00 0.00 O+0 HETATM 54 C UNK 0 8.169 0.636 0.770 0.00 0.00 C+0 HETATM 55 O UNK 0 9.428 0.151 1.186 0.00 0.00 O+0 HETATM 56 C UNK 0 10.399 0.197 0.218 0.00 0.00 C+0 HETATM 57 C UNK 0 11.620 0.989 0.520 0.00 0.00 C+0 HETATM 58 C UNK 0 12.782 0.604 -0.381 0.00 0.00 C+0 HETATM 59 N UNK 0 13.947 1.389 -0.187 0.00 0.00 N+0 HETATM 60 C UNK 0 13.114 -0.862 -0.176 0.00 0.00 C+0 HETATM 61 O UNK 0 14.017 -0.965 0.881 0.00 0.00 O+0 HETATM 62 C UNK 0 11.870 -1.640 0.214 0.00 0.00 C+0 HETATM 63 C UNK 0 11.765 -1.881 1.704 0.00 0.00 C+0 HETATM 64 O UNK 0 10.757 -1.055 -0.250 0.00 0.00 O+0 HETATM 65 C UNK 0 7.103 -0.480 0.699 0.00 0.00 C+0 HETATM 66 C UNK 0 6.206 -0.518 -0.337 0.00 0.00 C+0 HETATM 67 C UNK 0 5.116 -1.420 -0.254 0.00 0.00 C+0 HETATM 68 C UNK 0 4.916 -2.258 0.825 0.00 0.00 C+0 HETATM 69 C UNK 0 5.773 -2.257 1.818 0.00 0.00 C+0 HETATM 70 Cl UNK 0 5.848 -3.327 3.311 0.00 0.00 Cl+0 HETATM 71 C UNK 0 6.902 -1.344 1.764 0.00 0.00 C+0 HETATM 72 O UNK 0 3.700 -3.067 0.802 0.00 0.00 O+0 HETATM 73 C UNK 0 2.460 -2.338 1.085 0.00 0.00 C+0 HETATM 74 C UNK 0 2.264 -0.991 0.846 0.00 0.00 C+0 HETATM 75 C UNK 0 1.054 -0.369 1.169 0.00 0.00 C+0 HETATM 76 C UNK 0 0.014 -1.110 1.743 0.00 0.00 C+0 HETATM 77 C UNK 0 0.239 -2.450 1.943 0.00 0.00 C+0 HETATM 78 C UNK 0 1.423 -3.078 1.641 0.00 0.00 C+0 HETATM 79 O UNK 0 1.644 -4.459 1.866 0.00 0.00 O+0 HETATM 80 C UNK 0 2.348 -4.939 3.021 0.00 0.00 C+0 HETATM 81 O UNK 0 3.332 -5.784 2.549 0.00 0.00 O+0 HETATM 82 C UNK 0 4.041 -6.411 3.532 0.00 0.00 C+0 HETATM 83 C UNK 0 5.189 -7.213 2.987 0.00 0.00 C+0 HETATM 84 O UNK 0 5.838 -7.775 4.094 0.00 0.00 O+0 HETATM 85 C UNK 0 3.063 -7.439 4.146 0.00 0.00 C+0 HETATM 86 O UNK 0 2.392 -8.096 3.138 0.00 0.00 O+0 HETATM 87 C UNK 0 2.065 -6.583 4.898 0.00 0.00 C+0 HETATM 88 O UNK 0 1.082 -7.364 5.486 0.00 0.00 O+0 HETATM 89 C UNK 0 1.390 -5.654 3.935 0.00 0.00 C+0 HETATM 90 O UNK 0 0.756 -4.686 4.771 0.00 0.00 O+0 HETATM 91 O UNK 0 -0.799 -3.390 2.466 0.00 0.00 O+0 HETATM 92 C UNK 0 -1.993 -3.351 1.564 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.895 -2.389 1.880 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.059 -2.149 1.063 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.204 -2.932 -0.037 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.291 -3.912 -0.310 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.113 -4.149 0.529 0.00 0.00 C+0 HETATM 98 Cl UNK 0 -1.149 -5.582 -0.052 0.00 0.00 Cl+0 HETATM 99 C UNK 0 -5.205 -2.524 -1.122 0.00 0.00 C+0 HETATM 100 O UNK 0 -6.414 -3.200 -1.058 0.00 0.00 O+0 HETATM 101 C UNK 0 -6.459 -4.361 -1.829 0.00 0.00 C+0 HETATM 102 O UNK 0 -6.821 -5.439 -1.054 0.00 0.00 O+0 HETATM 103 C UNK 0 -7.505 -6.395 -1.706 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.549 -7.717 -0.926 0.00 0.00 C+0 HETATM 105 O UNK 0 -8.175 -7.457 0.287 0.00 0.00 O+0 HETATM 106 C UNK 0 -7.066 -6.617 -3.130 0.00 0.00 C+0 HETATM 107 O UNK 0 -7.742 -7.649 -3.762 0.00 0.00 O+0 HETATM 108 C UNK 0 -7.126 -5.330 -3.927 0.00 0.00 C+0 HETATM 109 O UNK 0 -8.159 -5.399 -4.840 0.00 0.00 O+0 HETATM 110 C UNK 0 -7.437 -4.205 -2.945 0.00 0.00 C+0 HETATM 111 O UNK 0 -7.394 -2.978 -3.603 0.00 0.00 O+0 HETATM 112 C UNK 0 -9.819 0.200 -0.092 0.00 0.00 C+0 HETATM 113 C UNK 0 -11.181 0.237 0.227 0.00 0.00 C+0 HETATM 114 C UNK 0 -11.835 1.405 0.464 0.00 0.00 C+0 HETATM 115 C UNK 0 -11.185 2.660 0.404 0.00 0.00 C+0 HETATM 116 O UNK 0 -11.911 3.778 0.658 0.00 0.00 O+0 HETATM 117 C UNK 0 -11.681 5.122 0.645 0.00 0.00 C+0 HETATM 118 O UNK 0 -11.608 5.658 1.956 0.00 0.00 O+0 HETATM 119 C UNK 0 -11.206 6.980 1.897 0.00 0.00 C+0 HETATM 120 C UNK 0 -9.846 7.116 1.210 0.00 0.00 C+0 HETATM 121 C UNK 0 -12.213 7.853 1.186 0.00 0.00 C+0 HETATM 122 O UNK 0 -11.598 9.085 0.945 0.00 0.00 O+0 HETATM 123 C UNK 0 -12.606 7.263 -0.148 0.00 0.00 C+0 HETATM 124 O UNK 0 -13.729 7.971 -0.590 0.00 0.00 O+0 HETATM 125 C UNK 0 -12.906 5.816 0.016 0.00 0.00 C+0 HETATM 126 O UNK 0 -13.258 5.190 -1.172 0.00 0.00 O+0 HETATM 127 C UNK 0 -9.860 2.622 0.091 0.00 0.00 C+0 HETATM 128 C UNK 0 -9.191 1.409 -0.153 0.00 0.00 C+0 HETATM 129 H UNK 0 -10.212 -1.804 2.745 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.711 -2.637 2.357 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.783 -0.844 2.148 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.489 -3.004 0.343 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.636 -1.501 -1.289 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.417 -0.448 -2.255 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.282 -1.054 -2.582 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.467 1.617 -1.441 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.134 -0.873 -0.458 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.565 -1.548 -1.922 0.00 0.00 H+0 HETATM 139 H UNK 0 0.839 -1.284 -3.978 0.00 0.00 H+0 HETATM 140 H UNK 0 1.018 1.738 -5.895 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.900 2.432 -2.305 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.362 2.729 0.581 0.00 0.00 H+0 HETATM 143 H UNK 0 1.271 1.297 -0.269 0.00 0.00 H+0 HETATM 144 H UNK 0 2.878 3.564 2.323 0.00 0.00 H+0 HETATM 145 H UNK 0 3.523 1.600 0.274 0.00 0.00 H+0 HETATM 146 H UNK 0 6.565 2.812 2.831 0.00 0.00 H+0 HETATM 147 H UNK 0 8.328 1.515 2.582 0.00 0.00 H+0 HETATM 148 H UNK 0 10.053 3.930 0.096 0.00 0.00 H+0 HETATM 149 H UNK 0 7.425 3.297 -1.270 0.00 0.00 H+0 HETATM 150 H UNK 0 8.851 4.043 -4.187 0.00 0.00 H+0 HETATM 151 H UNK 0 10.348 5.543 -1.827 0.00 0.00 H+0 HETATM 152 H UNK 0 10.783 8.575 -1.738 0.00 0.00 H+0 HETATM 153 H UNK 0 7.874 8.994 -2.389 0.00 0.00 H+0 HETATM 154 H UNK 0 5.502 8.781 -1.949 0.00 0.00 H+0 HETATM 155 H UNK 0 6.221 4.267 0.962 0.00 0.00 H+0 HETATM 156 H UNK 0 2.519 3.052 -0.989 0.00 0.00 H+0 HETATM 157 H UNK 0 2.872 4.562 -2.832 0.00 0.00 H+0 HETATM 158 H UNK 0 4.254 6.176 -3.864 0.00 0.00 H+0 HETATM 159 H UNK 0 8.401 1.023 -0.234 0.00 0.00 H+0 HETATM 160 H UNK 0 9.872 0.661 -0.686 0.00 0.00 H+0 HETATM 161 H UNK 0 11.412 2.054 0.310 0.00 0.00 H+0 HETATM 162 H UNK 0 11.976 0.934 1.565 0.00 0.00 H+0 HETATM 163 H UNK 0 12.443 0.714 -1.430 0.00 0.00 H+0 HETATM 164 H UNK 0 13.832 2.344 -0.638 0.00 0.00 H+0 HETATM 165 H UNK 0 14.803 1.001 -0.628 0.00 0.00 H+0 HETATM 166 H UNK 0 13.602 -1.270 -1.077 0.00 0.00 H+0 HETATM 167 H UNK 0 14.817 -1.493 0.650 0.00 0.00 H+0 HETATM 168 H UNK 0 11.954 -2.644 -0.316 0.00 0.00 H+0 HETATM 169 H UNK 0 11.285 -2.890 1.834 0.00 0.00 H+0 HETATM 170 H UNK 0 11.063 -1.171 2.200 0.00 0.00 H+0 HETATM 171 H UNK 0 12.745 -1.893 2.203 0.00 0.00 H+0 HETATM 172 H UNK 0 6.147 0.062 -1.319 0.00 0.00 H+0 HETATM 173 H UNK 0 4.557 -1.348 -1.219 0.00 0.00 H+0 HETATM 174 H UNK 0 7.460 -1.536 2.706 0.00 0.00 H+0 HETATM 175 H UNK 0 3.114 -0.427 0.327 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.925 -0.624 2.172 0.00 0.00 H+0 HETATM 177 H UNK 0 2.738 -4.066 3.594 0.00 0.00 H+0 HETATM 178 H UNK 0 4.350 -5.717 4.320 0.00 0.00 H+0 HETATM 179 H UNK 0 4.819 -8.089 2.382 0.00 0.00 H+0 HETATM 180 H UNK 0 5.918 -6.606 2.418 0.00 0.00 H+0 HETATM 181 H UNK 0 5.850 -8.766 4.068 0.00 0.00 H+0 HETATM 182 H UNK 0 3.578 -8.159 4.795 0.00 0.00 H+0 HETATM 183 H UNK 0 2.743 -8.990 2.954 0.00 0.00 H+0 HETATM 184 H UNK 0 2.647 -6.040 5.675 0.00 0.00 H+0 HETATM 185 H UNK 0 0.665 -7.949 4.811 0.00 0.00 H+0 HETATM 186 H UNK 0 0.628 -6.232 3.368 0.00 0.00 H+0 HETATM 187 H UNK 0 1.503 -4.208 5.215 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.963 -1.690 2.752 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.700 -1.365 1.547 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.211 -4.744 -1.057 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.792 -2.971 -2.130 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.433 -4.592 -2.237 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.591 -6.098 -1.763 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.535 -8.146 -0.776 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.183 -8.451 -1.461 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.471 -6.517 0.322 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.981 -6.902 -3.102 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.154 -8.434 -3.840 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.180 -5.110 -4.448 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.806 -5.843 -5.669 0.00 0.00 H+0 HETATM 201 H UNK 0 -8.487 -4.328 -2.633 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.255 -3.177 -4.567 0.00 0.00 H+0 HETATM 203 H UNK 0 -11.715 -0.675 0.279 0.00 0.00 H+0 HETATM 204 H UNK 0 -12.892 1.440 0.718 0.00 0.00 H+0 HETATM 205 H UNK 0 -10.747 5.381 0.142 0.00 0.00 H+0 HETATM 206 H UNK 0 -11.084 7.376 2.924 0.00 0.00 H+0 HETATM 207 H UNK 0 -9.322 7.966 1.695 0.00 0.00 H+0 HETATM 208 H UNK 0 -9.936 7.383 0.139 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.283 6.191 1.393 0.00 0.00 H+0 HETATM 210 H UNK 0 -13.081 8.047 1.825 0.00 0.00 H+0 HETATM 211 H UNK 0 -11.574 9.325 -0.012 0.00 0.00 H+0 HETATM 212 H UNK 0 -11.775 7.376 -0.860 0.00 0.00 H+0 HETATM 213 H UNK 0 -14.362 7.957 0.163 0.00 0.00 H+0 HETATM 214 H UNK 0 -13.701 5.714 0.807 0.00 0.00 H+0 HETATM 215 H UNK 0 -14.169 5.482 -1.411 0.00 0.00 H+0 HETATM 216 H UNK 0 -9.316 3.576 0.039 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.138 1.499 -0.400 0.00 0.00 H+0 CONECT 1 2 129 130 131 CONECT 2 1 3 132 CONECT 3 2 4 112 133 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 134 CONECT 7 6 8 99 135 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 136 CONECT 11 10 12 20 137 CONECT 12 11 13 19 CONECT 13 12 14 138 CONECT 14 13 15 139 CONECT 15 14 16 17 CONECT 16 15 140 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 12 141 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 142 CONECT 23 22 24 75 143 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 144 CONECT 27 26 28 49 145 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 146 CONECT 31 30 32 54 147 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 148 CONECT 35 34 36 39 149 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 150 CONECT 39 35 40 46 CONECT 40 39 41 151 CONECT 41 40 42 43 CONECT 42 41 152 CONECT 43 41 44 153 CONECT 44 43 45 46 CONECT 45 44 154 CONECT 46 44 47 39 CONECT 47 46 48 52 CONECT 48 47 49 155 CONECT 49 48 50 27 CONECT 50 49 51 156 CONECT 51 50 52 157 CONECT 52 51 53 47 CONECT 53 52 158 CONECT 54 31 55 65 159 CONECT 55 54 56 CONECT 56 55 57 64 160 CONECT 57 56 58 161 162 CONECT 58 57 59 60 163 CONECT 59 58 164 165 CONECT 60 58 61 62 166 CONECT 61 60 167 CONECT 62 60 63 64 168 CONECT 63 62 169 170 171 CONECT 64 62 56 CONECT 65 54 66 71 CONECT 66 65 67 172 CONECT 67 66 68 173 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 174 CONECT 72 68 73 CONECT 73 72 74 78 CONECT 74 73 75 175 CONECT 75 74 76 23 CONECT 76 75 77 176 CONECT 77 76 78 91 CONECT 78 77 79 73 CONECT 79 78 80 CONECT 80 79 81 89 177 CONECT 81 80 82 CONECT 82 81 83 85 178 CONECT 83 82 84 179 180 CONECT 84 83 181 CONECT 85 82 86 87 182 CONECT 86 85 183 CONECT 87 85 88 89 184 CONECT 88 87 185 CONECT 89 87 90 80 186 CONECT 90 89 187 CONECT 91 77 92 CONECT 92 91 93 97 CONECT 93 92 94 188 CONECT 94 93 95 189 CONECT 95 94 96 99 CONECT 96 95 97 190 CONECT 97 96 98 92 CONECT 98 97 CONECT 99 95 100 7 191 CONECT 100 99 101 CONECT 101 100 102 110 192 CONECT 102 101 103 CONECT 103 102 104 106 193 CONECT 104 103 105 194 195 CONECT 105 104 196 CONECT 106 103 107 108 197 CONECT 107 106 198 CONECT 108 106 109 110 199 CONECT 109 108 200 CONECT 110 108 111 101 201 CONECT 111 110 202 CONECT 112 3 113 128 CONECT 113 112 114 203 CONECT 114 113 115 204 CONECT 115 114 116 127 CONECT 116 115 117 CONECT 117 116 118 125 205 CONECT 118 117 119 CONECT 119 118 120 121 206 CONECT 120 119 207 208 209 CONECT 121 119 122 123 210 CONECT 122 121 211 CONECT 123 121 124 125 212 CONECT 124 123 213 CONECT 125 123 126 117 214 CONECT 126 125 215 CONECT 127 115 128 216 CONECT 128 127 112 217 CONECT 129 1 CONECT 130 1 CONECT 131 1 CONECT 132 2 CONECT 133 3 CONECT 134 6 CONECT 135 7 CONECT 136 10 CONECT 137 11 CONECT 138 13 CONECT 139 14 CONECT 140 16 CONECT 141 19 CONECT 142 22 CONECT 143 23 CONECT 144 26 CONECT 145 27 CONECT 146 30 CONECT 147 31 CONECT 148 34 CONECT 149 35 CONECT 150 38 CONECT 151 40 CONECT 152 42 CONECT 153 43 CONECT 154 45 CONECT 155 48 CONECT 156 50 CONECT 157 51 CONECT 158 53 CONECT 159 54 CONECT 160 56 CONECT 161 57 CONECT 162 57 CONECT 163 58 CONECT 164 59 CONECT 165 59 CONECT 166 60 CONECT 167 61 CONECT 168 62 CONECT 169 63 CONECT 170 63 CONECT 171 63 CONECT 172 66 CONECT 173 67 CONECT 174 71 CONECT 175 74 CONECT 176 76 CONECT 177 80 CONECT 178 82 CONECT 179 83 CONECT 180 83 CONECT 181 84 CONECT 182 85 CONECT 183 86 CONECT 184 87 CONECT 185 88 CONECT 186 89 CONECT 187 90 CONECT 188 93 CONECT 189 94 CONECT 190 96 CONECT 191 99 CONECT 192 101 CONECT 193 103 CONECT 194 104 CONECT 195 104 CONECT 196 105 CONECT 197 106 CONECT 198 107 CONECT 199 108 CONECT 200 109 CONECT 201 110 CONECT 202 111 CONECT 203 113 CONECT 204 114 CONECT 205 117 CONECT 206 119 CONECT 207 120 CONECT 208 120 CONECT 209 120 CONECT 210 121 CONECT 211 122 CONECT 212 123 CONECT 213 124 CONECT 214 125 CONECT 215 126 CONECT 216 127 CONECT 217 128 MASTER 0 0 0 0 0 0 0 0 217 0 460 0 END SMILES for NP0021148 (Chloropolysporin B)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C4=C([H])C([H])=C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C2([H])[H])=C5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(Cl)=C4[H])C2=C([H])C([H])=C(O[H])C(Cl)=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0021148 (Chloropolysporin B)InChI=1S/C83H89Cl3N8O34/c1-27-61(101)42(87)24-52(119-27)126-71-32-8-14-46(40(85)18-32)122-48-20-34-21-49(73(48)128-83-70(110)67(107)64(104)51(26-96)125-83)123-47-15-9-33(19-41(47)86)72(127-82-69(109)66(106)63(103)50(25-95)124-82)60(93-74(111)54(88-3)29-4-10-36(11-5-29)121-81-68(108)65(105)62(102)28(2)120-81)78(115)90-56(31-7-13-44(99)39(84)17-31)75(112)91-57(34)77(114)89-55-30-6-12-43(98)37(16-30)53-38(22-35(97)23-45(53)100)58(80(117)118)92-79(116)59(71)94-76(55)113/h4-23,27-28,42,50-52,54-72,81-83,88,95-110H,24-26,87H2,1-3H3,(H,89,114)(H,90,115)(H,91,112)(H,92,116)(H,93,111)(H,94,113)(H,117,118)/t27-,28+,42-,50-,51-,52+,54+,55+,56+,57-,58+,59+,60-,61+,62-,63-,64+,65+,66-,67+,68-,69+,70-,71+,72-,81+,82-,83+/m1/s1 3D Structure for NP0021148 (Chloropolysporin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C83H89Cl3N8O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1849.0000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1846.45468 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,18R,19R,22S,25R,28S,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(methylamino)-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,18R,19R,22S,25R,28S,40S)-2-{[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[(2S)-2-(methylamino)-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)acetamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN[C@H](C(=O)N[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C2=CC(Cl)=C(OC3=CC4=CC(OC5=C(Cl)C=C(C=C5)[C@H](O[C@H]5C[C@@H](N)[C@@H](O)[C@@H](C)O5)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)C1=CC(Cl)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1C(NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C=C2)C1=CC=C(O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@H]2O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C83H89Cl3N8O34/c1-27-61(101)42(87)24-52(119-27)126-71-32-8-14-46(40(85)18-32)122-48-20-34-21-49(73(48)128-83-70(110)67(107)64(104)51(26-96)125-83)123-47-15-9-33(19-41(47)86)72(127-82-69(109)66(106)63(103)50(25-95)124-82)60(93-74(111)54(88-3)29-4-10-36(11-5-29)121-81-68(108)65(105)62(102)28(2)120-81)78(115)90-56(31-7-13-44(99)39(84)17-31)75(112)91-57(34)77(114)89-55-30-6-12-43(98)37(16-30)53-38(22-35(97)23-45(53)100)58(80(117)118)92-79(116)59(71)94-76(55)113/h4-23,27-28,42,50-52,54-72,81-83,88,95-110H,24-26,87H2,1-3H3,(H,89,114)(H,90,115)(H,91,112)(H,92,116)(H,93,111)(H,94,113)(H,117,118)/t27-,28+,42-,50-,51-,52+,54+,55+,56+,57-,58?,59+,60-,61+,62-,63-,64+,65+,66-,67+,68-,69+,70-,71+,72-,81+,82-,83+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PCGBWZQZOMMXGB-ZUKGUJQESA-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 | NPA021362 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589296 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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