Showing NP-Card for Lanthiopeptin (NP0013524)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:51:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013524 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lanthiopeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lanthiopeptin is found in Streptomyces and Streptomyces cinnamoneus. It was first documented in 1989 (PMID: 2544544). Based on a literature review very few articles have been published on (2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,41R,44R,47S,50S,53R,56R,65S)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-65-(carboxycarbonyl)-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-50-[2-(C-hydroxycarbonimidoyl)ethyl]-37-[(C-hydroxycarbonimidoyl)methyl]-41,70-dimethyl-8-oxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaen-31-yl]-2-hydroxyacetic acid (PMID: 28267306) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013524 (Lanthiopeptin)Mrv1652307042106573D 269276 0 0 0 0 999 V2000 1.6332 -6.3390 2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -5.9350 0.9635 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8470 -6.3618 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 -6.7254 -0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4761 -6.4561 -1.4921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -5.3444 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 -5.0081 -3.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -4.4185 -2.2401 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3355 -4.9645 -2.0238 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6599 -5.9827 -3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 -7.3322 -2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -8.2562 -3.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -7.8583 -5.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -6.5207 -5.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -5.6167 -4.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -3.1826 -1.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -2.3478 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.1506 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -2.7099 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5095 -2.4866 0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4582 -1.6110 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 -2.0896 -0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -0.2453 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4509 -0.1524 1.9238 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6162 -1.0355 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 -2.3246 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5967 -3.1492 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8740 -2.6859 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0187 -1.4138 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 -0.6128 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 0.8218 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 2.1798 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 3.0327 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 2.7987 -1.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6414 2.1059 -2.0298 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9018 2.5316 -1.3721 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6117 3.9486 -0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1474 4.1048 -1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4304 5.3197 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 6.3930 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 5.3312 -1.2477 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4252 6.6601 -1.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 7.0619 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 8.3145 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 6.2117 -0.6262 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7442 6.4166 0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4097 7.8355 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 8.2064 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 9.4969 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 10.4544 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 10.0749 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 8.7838 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 4.8366 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 3.6365 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 2.8787 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 3.0821 -0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3003 3.9447 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6590 4.3998 -2.1200 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1880 3.7543 -3.1369 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3606 4.6442 -3.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6109 3.8619 -3.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6814 4.7438 -4.3525 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8984 3.8950 -4.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7361 3.4835 -6.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 2.2842 -6.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 4.4867 -7.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 5.7109 -6.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 4.0985 -8.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 2.7434 -3.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 2.4622 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 2.1393 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 2.5002 -3.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9741 1.2391 -3.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3946 -0.0353 -3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 -0.9764 -2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1549 -0.4657 -4.1683 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6014 -1.5977 -5.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6102 -1.0185 -6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2324 -1.7921 -7.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 0.1925 -5.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -0.9426 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2.5521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3739 0.5019 2.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 1.2512 3.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.4610 3.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 0.7471 4.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7587 0.1439 5.8618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6176 -0.3651 6.9997 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7629 -0.9570 8.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -1.5163 9.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -0.9760 7.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -0.1093 4.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 0.2970 3.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -0.2989 2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6381 1.4283 3.9871 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7306 1.0061 4.9452 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1121 0.4150 6.2205 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1630 -0.0158 7.1882 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0206 1.0786 7.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0961 0.8782 8.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0478 0.0164 8.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1938 1.5940 9.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 1.0973 8.2064 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 9.4969 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 10.4544 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 10.0749 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 8.7838 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 4.8366 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 3.6365 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 2.8787 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 3.0821 -0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3003 3.9447 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6590 4.3998 -2.1200 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1880 3.7543 -3.1369 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3606 4.6442 -3.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6109 3.8619 -3.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6814 4.7438 -4.3525 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8984 3.8950 -4.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7361 3.4835 -6.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 2.2842 -6.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 4.4867 -7.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 5.7109 -6.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 4.0985 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126252 1 0 0 0 0 126253 1 0 0 0 0 127254 1 0 0 0 0 127255 1 0 0 0 0 129256 1 1 0 0 0 130257 1 0 0 0 0 130258 1 0 0 0 0 130259 1 0 0 0 0 133260 1 0 0 0 0 134261 1 1 0 0 0 135262 1 0 0 0 0 135263 1 0 0 0 0 137264 1 1 0 0 0 138265 1 0 0 0 0 138266 1 0 0 0 0 138267 1 0 0 0 0 141268 1 0 0 0 0 142269 1 0 0 0 0 M END > <DATABASE_ID> NP0013524 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])S[C@]4([H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C90H125N25O26S3/c1-43(2)66-85(135)110-59-41-142-40-58-80(130)109-60-42-144-45(4)68(87(137)106-55(76(126)111-66)34-48-22-12-7-13-23-48)112-77(127)54(33-47-20-10-6-11-21-47)105-83(133)61-26-17-31-115(61)65(119)38-99-73(123)53(32-46-18-8-5-9-19-46)104-79(129)57(107-81(60)131)36-96-29-15-14-24-50(70(120)88(138)139)101-86(136)67(113-78(128)56(35-63(93)117)100-64(118)37-98-84(134)69(114-82(59)132)71(121)89(140)141)44(3)143-39-49(91)72(122)102-51(25-16-30-97-90(94)95)74(124)103-52(75(125)108-58)27-28-62(92)116/h5-13,18-23,43-45,49-61,66-69,71,96,121H,14-17,24-42,91H2,1-4H3,(H2,92,116)(H2,93,117)(H,98,134)(H,99,123)(H,100,118)(H,101,136)(H,102,122)(H,103,124)(H,104,129)(H,105,133)(H,106,137)(H,107,131)(H,108,125)(H,109,130)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,138,139)(H,140,141)(H4,94,95,97)/t44-,45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,71-/m1/s1 > <INCHI_KEY> XVMBAMGBVVODFD-CKPAECAUSA-N > <FORMULA> C90H125N25O26S3 > <MOLECULAR_WEIGHT> 2069.32 > <EXACT_MASS> 2067.838972767 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_ATOM_COUNT> 269 > <JCHEM_AVERAGE_POLARIZABILITY> 211.1774425225678 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 27 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl]-2-hydroxyacetic acid > <JCHEM_LOGP> -14.592187334143043 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.169262806724771 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.5417200161412516 > <JCHEM_PKA_STRONGEST_BASIC> 11.820034272049902 > <JCHEM_POLAR_SURFACE_AREA> 813.04 > <JCHEM_REFRACTIVITY> 521.7599000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (R)-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl](hydroxy)acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013524 (Lanthiopeptin)RDKit 3D 269276 0 0 0 0 0 0 0 0999 V2000 1.6332 -6.3390 2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -5.9350 0.9635 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8470 -6.3618 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 -6.7254 -0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4761 -6.4561 -1.4921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -5.3444 -2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 -5.0081 -3.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -4.4185 -2.2401 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3355 -4.9645 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -5.9827 -3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 -7.3322 -2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -8.2562 -3.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -7.8583 -5.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -6.5207 -5.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -5.6167 -4.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -3.1826 -1.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -2.3478 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.1506 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -2.7099 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5095 -2.4866 0.6052 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4582 -1.6110 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 -2.0896 -0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -0.2453 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4509 -0.1524 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6162 -1.0355 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 -2.3246 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5967 -3.1492 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8740 -2.6859 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0187 -1.4138 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 -0.6128 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 0.8218 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 2.1798 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 3.0327 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 2.7987 -1.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6414 2.1059 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9018 2.5316 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6117 3.9486 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1474 4.1048 -1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4304 5.3197 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 6.3930 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 5.3312 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 6.6601 -1.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 7.0619 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 8.3145 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 6.2117 -0.6262 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7442 6.4166 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 7.8355 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 8.2064 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 9.4969 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 10.4544 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 10.0749 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 8.7838 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 4.8366 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 3.6365 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 2.8787 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 3.0821 -0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3003 3.9447 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 4.3998 -2.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 3.7543 -3.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 4.6442 -3.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 3.8619 -3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 4.7438 -4.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 3.8950 -4.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7361 3.4835 -6.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 2.2842 -6.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 4.4867 -7.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 5.7109 -6.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 4.0985 -8.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 2.7434 -3.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 2.4622 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 2.1393 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 2.5002 -3.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9741 1.2391 -3.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3946 -0.0353 -3.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 -0.9764 -2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1549 -0.4657 -4.1683 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6014 -1.5977 -5.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6102 -1.0185 -6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2324 -1.7921 -7.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 0.1925 -5.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -0.9426 -3.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 -1.8668 -3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 -2.7834 -2.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -1.9121 -4.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 -3.2305 -4.9542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -4.2501 -4.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -4.6958 -6.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -4.9408 -3.7493 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2278 -6.2493 -3.5733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5126 -7.1380 -2.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 -6.2282 -3.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -6.9610 -2.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -5.4330 -3.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -4.1509 -2.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -4.4577 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -3.9132 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -5.3404 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8414 -4.4856 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -3.2928 1.3694 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -1.5768 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -0.8667 2.5521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3739 0.5019 2.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 1.2512 3.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.4610 3.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 0.7471 4.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7587 0.1439 5.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -0.3651 6.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -0.9570 8.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -1.5163 9.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -0.9760 7.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -0.1093 4.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 0.2970 3.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -0.2989 2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6381 1.4283 3.9871 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7306 1.0061 4.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 0.4150 6.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1630 -0.0158 7.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0206 1.0786 7.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0961 0.8782 8.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0478 0.0164 8.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1938 1.5940 9.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 2.2468 2.8849 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2733 2.2480 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9927 3.3230 2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8594 1.1920 1.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1615 -0.0357 1.9808 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1435 1.6606 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0607 1.6510 -1.1391 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0160 2.9451 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-0.199 0.00 0.00 C+0 HETATM 5 N UNK 0 2.476 -6.456 -1.492 0.00 0.00 N+0 HETATM 6 C UNK 0 2.842 -5.344 -2.213 0.00 0.00 C+0 HETATM 7 O UNK 0 1.950 -5.008 -3.129 0.00 0.00 O+0 HETATM 8 C UNK 0 3.979 -4.418 -2.240 0.00 0.00 C+0 HETATM 9 C UNK 0 5.335 -4.965 -2.024 0.00 0.00 C+0 HETATM 10 C UNK 0 5.660 -5.983 -3.090 0.00 0.00 C+0 HETATM 11 C UNK 0 5.407 -7.332 -2.930 0.00 0.00 C+0 HETATM 12 C UNK 0 5.693 -8.256 -3.910 0.00 0.00 C+0 HETATM 13 C UNK 0 6.247 -7.858 -5.101 0.00 0.00 C+0 HETATM 14 C UNK 0 6.512 -6.521 -5.292 0.00 0.00 C+0 HETATM 15 C UNK 0 6.217 -5.617 -4.296 0.00 0.00 C+0 HETATM 16 N UNK 0 3.647 -3.183 -1.600 0.00 0.00 N+0 HETATM 17 C UNK 0 4.447 -2.348 -0.779 0.00 0.00 C+0 HETATM 18 O UNK 0 4.609 -1.151 -1.232 0.00 0.00 O+0 HETATM 19 C UNK 0 5.093 -2.710 0.508 0.00 0.00 C+0 HETATM 20 N UNK 0 6.510 -2.487 0.605 0.00 0.00 N+0 HETATM 21 C UNK 0 7.458 -1.611 0.155 0.00 0.00 C+0 HETATM 22 O UNK 0 8.188 -2.090 -0.833 0.00 0.00 O+0 HETATM 23 C UNK 0 7.893 -0.245 0.492 0.00 0.00 C+0 HETATM 24 C UNK 0 8.451 -0.152 1.924 0.00 0.00 C+0 HETATM 25 C UNK 0 9.616 -1.036 2.129 0.00 0.00 C+0 HETATM 26 C UNK 0 9.503 -2.325 2.612 0.00 0.00 C+0 HETATM 27 C UNK 0 10.597 -3.149 2.795 0.00 0.00 C+0 HETATM 28 C UNK 0 11.874 -2.686 2.488 0.00 0.00 C+0 HETATM 29 C UNK 0 12.019 -1.414 2.009 0.00 0.00 C+0 HETATM 30 C UNK 0 10.908 -0.613 1.837 0.00 0.00 C+0 HETATM 31 N UNK 0 6.977 0.822 0.318 0.00 0.00 N+0 HETATM 32 C UNK 0 7.153 2.180 -0.002 0.00 0.00 C+0 HETATM 33 O UNK 0 6.922 3.033 0.942 0.00 0.00 O+0 HETATM 34 C UNK 0 7.564 2.799 -1.274 0.00 0.00 C+0 HETATM 35 C UNK 0 8.641 2.106 -2.030 0.00 0.00 C+0 HETATM 36 C UNK 0 9.902 2.532 -1.372 0.00 0.00 C+0 HETATM 37 C UNK 0 9.612 3.949 -0.929 0.00 0.00 C+0 HETATM 38 N UNK 0 8.147 4.105 -1.030 0.00 0.00 N+0 HETATM 39 C UNK 0 7.430 5.320 -0.915 0.00 0.00 C+0 HETATM 40 O UNK 0 8.011 6.393 -0.533 0.00 0.00 O+0 HETATM 41 C UNK 0 5.987 5.331 -1.248 0.00 0.00 C+0 HETATM 42 N UNK 0 5.425 6.660 -1.383 0.00 0.00 N+0 HETATM 43 C UNK 0 4.130 7.062 -1.062 0.00 0.00 C+0 HETATM 44 O UNK 0 3.879 8.315 -1.149 0.00 0.00 O+0 HETATM 45 C UNK 0 2.989 6.212 -0.626 0.00 0.00 C+0 HETATM 46 C UNK 0 2.744 6.417 0.821 0.00 0.00 C+0 HETATM 47 C UNK 0 2.410 7.835 1.063 0.00 0.00 C+0 HETATM 48 C UNK 0 1.097 8.206 0.911 0.00 0.00 C+0 HETATM 49 C UNK 0 0.672 9.497 1.133 0.00 0.00 C+0 HETATM 50 C UNK 0 1.600 10.454 1.524 0.00 0.00 C+0 HETATM 51 C UNK 0 2.914 10.075 1.675 0.00 0.00 C+0 HETATM 52 C UNK 0 3.327 8.784 1.449 0.00 0.00 C+0 HETATM 53 N UNK 0 3.126 4.837 -1.057 0.00 0.00 N+0 HETATM 54 C UNK 0 2.740 3.636 -0.450 0.00 0.00 C+0 HETATM 55 O UNK 0 3.699 2.879 -0.056 0.00 0.00 O+0 HETATM 56 C UNK 0 1.403 3.082 -0.185 0.00 0.00 C+0 HETATM 57 C UNK 0 0.300 3.945 -0.820 0.00 0.00 C+0 HETATM 58 N UNK 0 0.659 4.400 -2.120 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.188 3.754 -3.137 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.361 4.644 -3.522 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.611 3.862 -3.740 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.681 4.744 -4.353 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.898 3.895 -4.724 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.736 3.483 -6.133 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.622 2.284 -6.436 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.707 4.487 -7.220 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.823 5.711 -6.956 0.00 0.00 O+0 HETATM 68 O UNK 0 -4.551 4.098 -8.537 0.00 0.00 O+0 HETATM 69 N UNK 0 -4.926 2.743 -3.835 0.00 0.00 N+0 HETATM 70 C UNK 0 -5.922 2.462 -2.895 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.526 2.139 -1.715 0.00 0.00 O+0 HETATM 72 C UNK 0 -7.367 2.500 -3.125 0.00 0.00 C+0 HETATM 73 N UNK 0 -7.974 1.239 -3.466 0.00 0.00 N+0 HETATM 74 C UNK 0 -7.395 -0.035 -3.483 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.983 -0.976 -2.834 0.00 0.00 O+0 HETATM 76 C UNK 0 -6.155 -0.466 -4.168 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.601 -1.598 -5.109 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.610 -1.018 -6.056 0.00 0.00 C+0 HETATM 79 N UNK 0 -8.232 -1.792 -7.057 0.00 0.00 N+0 HETATM 80 O UNK 0 -7.912 0.193 -5.955 0.00 0.00 O+0 HETATM 81 N UNK 0 -5.225 -0.943 -3.168 0.00 0.00 N+0 HETATM 82 C UNK 0 -4.195 -1.867 -3.315 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.121 -2.783 -2.423 0.00 0.00 O+0 HETATM 84 C UNK 0 -3.175 -1.912 -4.389 0.00 0.00 C+0 HETATM 85 N UNK 0 -3.113 -3.231 -4.954 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.180 -4.250 -4.878 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.784 -4.696 -6.040 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.540 -4.941 -3.749 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.228 -6.249 -3.573 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.513 -7.138 -2.770 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.654 -6.228 -3.252 0.00 0.00 C+0 HETATM 92 O UNK 0 -4.148 -6.961 -2.326 0.00 0.00 O+0 HETATM 93 O UNK 0 -4.567 -5.433 -3.907 0.00 0.00 O+0 HETATM 94 N UNK 0 -1.281 -4.151 -2.604 0.00 0.00 N+0 HETATM 95 C UNK 0 -0.850 -4.458 -1.318 0.00 0.00 C+0 HETATM 96 O UNK 0 0.243 -3.913 -0.883 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.449 -5.340 -0.304 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.841 -4.486 0.928 0.00 0.00 C+0 HETATM 99 S UNK 0 -0.591 -3.293 1.369 0.00 0.00 S+0 HETATM 100 C UNK 0 -1.077 -1.577 1.234 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.892 -0.867 2.552 0.00 0.00 C+0 HETATM 102 N UNK 0 -1.374 0.502 2.492 0.00 0.00 N+0 HETATM 103 C UNK 0 -1.755 1.251 3.643 0.00 0.00 C+0 HETATM 104 O UNK 0 -1.336 2.461 3.683 0.00 0.00 O+0 HETATM 105 C UNK 0 -2.575 0.747 4.761 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.759 0.144 5.862 0.00 0.00 C+0 HETATM 107 C UNK 0 -2.618 -0.365 7.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.763 -0.957 8.079 0.00 0.00 C+0 HETATM 109 N UNK 0 -2.316 -1.516 9.254 0.00 0.00 N+0 HETATM 110 O UNK 0 -0.499 -0.976 7.972 0.00 0.00 O+0 HETATM 111 N UNK 0 -3.662 -0.109 4.331 0.00 0.00 N+0 HETATM 112 C UNK 0 -4.773 0.297 3.573 0.00 0.00 C+0 HETATM 113 O UNK 0 -5.090 -0.299 2.480 0.00 0.00 O+0 HETATM 114 C UNK 0 -5.638 1.428 3.987 0.00 0.00 C+0 HETATM 115 C UNK 0 -6.731 1.006 4.945 0.00 0.00 C+0 HETATM 116 C UNK 0 -6.112 0.415 6.221 0.00 0.00 C+0 HETATM 117 C UNK 0 -7.163 -0.016 7.188 0.00 0.00 C+0 HETATM 118 N UNK 0 -8.021 1.079 7.603 0.00 0.00 N+0 HETATM 119 C UNK 0 -9.096 0.878 8.524 0.00 0.00 C+0 HETATM 120 N UNK 0 -10.048 0.016 8.267 0.00 0.00 N+0 HETATM 121 N UNK 0 -9.194 1.594 9.748 0.00 0.00 N+0 HETATM 122 N UNK 0 -6.087 2.247 2.885 0.00 0.00 N+0 HETATM 123 C UNK 0 -7.273 2.248 2.175 0.00 0.00 C+0 HETATM 124 O UNK 0 -7.993 3.323 2.252 0.00 0.00 O+0 HETATM 125 C UNK 0 -7.859 1.192 1.320 0.00 0.00 C+0 HETATM 126 N UNK 0 -8.162 -0.036 1.981 0.00 0.00 N+0 HETATM 127 C UNK 0 -9.143 1.661 0.660 0.00 0.00 C+0 HETATM 128 S UNK 0 -9.061 1.651 -1.139 0.00 0.00 S+0 HETATM 129 C UNK 0 -8.016 2.945 -1.805 0.00 0.00 C+0 HETATM 130 C UNK 0 -8.790 4.212 -2.087 0.00 0.00 C+0 HETATM 131 C UNK 0 0.463 -0.997 3.131 0.00 0.00 C+0 HETATM 132 O UNK 0 0.688 -2.203 3.550 0.00 0.00 O+0 HETATM 133 N UNK 0 1.463 -0.054 3.278 0.00 0.00 N+0 HETATM 134 C UNK 0 2.217 0.694 2.274 0.00 0.00 C+0 HETATM 135 C UNK 0 2.401 -0.043 0.985 0.00 0.00 C+0 HETATM 136 S UNK 0 2.611 -1.805 1.254 0.00 0.00 S+0 HETATM 137 C UNK 0 4.278 -2.320 1.713 0.00 0.00 C+0 HETATM 138 C UNK 0 4.952 -1.453 2.714 0.00 0.00 C+0 HETATM 139 C UNK 0 1.759 2.091 2.162 0.00 0.00 C+0 HETATM 140 O UNK 0 2.071 2.777 3.231 0.00 0.00 O+0 HETATM 141 N UNK 0 1.081 2.773 1.166 0.00 0.00 N+0 HETATM 142 N UNK 0 -0.657 -6.429 0.179 0.00 0.00 N+0 HETATM 143 C UNK 0 0.484 -7.080 -0.202 0.00 0.00 C+0 HETATM 144 O UNK 0 0.302 -8.295 -0.678 0.00 0.00 O+0 HETATM 145 H UNK 0 2.217 -5.946 3.133 0.00 0.00 H+0 HETATM 146 H UNK 0 1.612 -7.415 2.368 0.00 0.00 H+0 HETATM 147 H UNK 0 0.662 -5.817 2.309 0.00 0.00 H+0 HETATM 148 H UNK 0 2.278 -4.887 0.829 0.00 0.00 H+0 HETATM 149 H UNK 0 3.725 -7.283 1.999 0.00 0.00 H+0 HETATM 150 H UNK 0 4.413 -6.710 0.494 0.00 0.00 H+0 HETATM 151 H UNK 0 4.260 -5.583 1.974 0.00 0.00 H+0 HETATM 152 H UNK 0 2.489 -7.761 0.051 0.00 0.00 H+0 HETATM 153 H UNK 0 2.609 -7.394 -2.068 0.00 0.00 H+0 HETATM 154 H UNK 0 4.085 -4.053 -3.369 0.00 0.00 H+0 HETATM 155 H UNK 0 6.063 -4.144 -2.217 0.00 0.00 H+0 HETATM 156 H UNK 0 5.480 -5.474 -1.090 0.00 0.00 H+0 HETATM 157 H UNK 0 4.977 -7.677 -2.003 0.00 0.00 H+0 HETATM 158 H UNK 0 5.489 -9.302 -3.763 0.00 0.00 H+0 HETATM 159 H UNK 0 6.476 -8.584 -5.898 0.00 0.00 H+0 HETATM 160 H UNK 0 6.949 -6.228 -6.241 0.00 0.00 H+0 HETATM 161 H UNK 0 6.425 -4.557 -4.450 0.00 0.00 H+0 HETATM 162 H UNK 0 2.638 -2.857 -1.808 0.00 0.00 H+0 HETATM 163 H UNK 0 4.914 -3.858 0.493 0.00 0.00 H+0 HETATM 164 H UNK 0 6.934 -3.305 1.226 0.00 0.00 H+0 HETATM 165 H UNK 0 8.809 0.042 -0.096 0.00 0.00 H+0 HETATM 166 H UNK 0 8.751 0.874 2.157 0.00 0.00 H+0 HETATM 167 H UNK 0 7.650 -0.428 2.620 0.00 0.00 H+0 HETATM 168 H UNK 0 8.549 -2.722 2.867 0.00 0.00 H+0 HETATM 169 H UNK 0 10.527 -4.159 3.171 0.00 0.00 H+0 HETATM 170 H UNK 0 12.757 -3.293 2.612 0.00 0.00 H+0 HETATM 171 H UNK 0 13.029 -1.044 1.769 0.00 0.00 H+0 HETATM 172 H UNK 0 11.071 0.385 1.461 0.00 0.00 H+0 HETATM 173 H UNK 0 5.954 0.505 0.470 0.00 0.00 H+0 HETATM 174 H UNK 0 6.663 2.999 -1.929 0.00 0.00 H+0 HETATM 175 H UNK 0 8.643 2.564 -3.053 0.00 0.00 H+0 HETATM 176 H UNK 0 8.510 1.034 -2.205 0.00 0.00 H+0 HETATM 177 H UNK 0 10.138 1.942 -0.477 0.00 0.00 H+0 HETATM 178 H UNK 0 10.762 2.545 -2.101 0.00 0.00 H+0 HETATM 179 H UNK 0 10.108 4.646 -1.644 0.00 0.00 H+0 HETATM 180 H UNK 0 9.993 4.164 0.071 0.00 0.00 H+0 HETATM 181 H UNK 0 5.945 4.864 -2.277 0.00 0.00 H+0 HETATM 182 H UNK 0 5.487 4.753 -0.475 0.00 0.00 H+0 HETATM 183 H UNK 0 6.104 7.382 -1.776 0.00 0.00 H+0 HETATM 184 H UNK 0 2.077 6.635 -1.178 0.00 0.00 H+0 HETATM 185 H UNK 0 1.905 5.817 1.229 0.00 0.00 H+0 HETATM 186 H UNK 0 3.640 6.130 1.415 0.00 0.00 H+0 HETATM 187 H UNK 0 0.317 7.509 0.609 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.379 9.792 1.011 0.00 0.00 H+0 HETATM 189 H UNK 0 1.237 11.465 1.690 0.00 0.00 H+0 HETATM 190 H UNK 0 3.609 10.870 1.988 0.00 0.00 H+0 HETATM 191 H UNK 0 4.371 8.521 1.577 0.00 0.00 H+0 HETATM 192 H UNK 0 3.621 4.804 -2.020 0.00 0.00 H+0 HETATM 193 H UNK 0 1.341 2.139 -0.823 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.596 3.281 -0.850 0.00 0.00 H+0 HETATM 195 H UNK 0 0.115 4.763 -0.096 0.00 0.00 H+0 HETATM 196 H UNK 0 0.340 5.417 -2.167 0.00 0.00 H+0 HETATM 197 H UNK 0 0.456 3.602 -4.025 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.532 2.761 -2.778 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.496 5.349 -2.652 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.104 5.276 -4.391 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.387 3.082 -4.494 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.970 3.350 -2.829 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.287 5.176 -5.288 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.968 5.563 -3.659 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.793 4.487 -4.548 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.306 4.092 -9.209 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.098 2.085 -3.945 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.568 3.271 -3.914 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.009 1.324 -3.728 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.713 0.310 -4.825 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.106 -2.393 -4.562 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.762 -1.912 -5.734 0.00 0.00 H+0 HETATM 213 H UNK 0 -9.248 -1.867 -7.095 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.638 -2.281 -7.750 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.356 -0.527 -2.193 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.214 -1.442 -4.138 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.577 -1.194 -5.194 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.984 -3.430 -5.574 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.509 -5.271 -4.212 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.174 -6.738 -4.603 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.087 -7.925 -2.641 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.553 -5.465 -3.785 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.436 -3.096 -2.767 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.451 -5.730 -0.635 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.091 -5.212 1.729 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.774 -3.933 0.622 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.172 -1.540 1.018 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.598 -1.028 0.423 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.657 -1.375 3.232 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.428 0.926 1.528 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.075 1.647 5.228 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.198 -0.732 5.484 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.080 0.899 6.328 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.231 0.417 7.459 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.234 -1.234 6.635 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.278 -1.902 9.239 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.788 -1.550 10.147 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.568 -1.133 4.636 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.952 2.059 4.663 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.298 1.896 5.285 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.381 0.217 4.562 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.515 -0.473 5.875 0.00 0.00 H+0 HETATM 243 H UNK 0 -5.412 1.090 6.712 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.645 -0.363 8.110 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.758 -0.890 6.831 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.872 2.028 7.243 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.064 -0.550 7.397 0.00 0.00 H+0 HETATM 248 H UNK 0 -9.378 1.084 10.639 0.00 0.00 H+0 HETATM 249 H UNK 0 -9.090 2.628 9.801 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.328 2.979 2.595 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.191 0.922 0.451 0.00 0.00 H+0 HETATM 252 H UNK 0 -8.301 -0.769 1.268 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.987 -0.007 2.591 0.00 0.00 H+0 HETATM 254 H UNK 0 -10.023 1.061 0.953 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.354 2.699 1.002 0.00 0.00 H+0 HETATM 256 H UNK 0 -7.244 3.227 -1.052 0.00 0.00 H+0 HETATM 257 H UNK 0 -8.066 4.955 -2.515 0.00 0.00 H+0 HETATM 258 H UNK 0 -9.607 4.026 -2.802 0.00 0.00 H+0 HETATM 259 H UNK 0 -9.204 4.632 -1.126 0.00 0.00 H+0 HETATM 260 H UNK 0 1.782 0.202 4.275 0.00 0.00 H+0 HETATM 261 H UNK 0 3.298 0.812 2.655 0.00 0.00 H+0 HETATM 262 H UNK 0 3.224 0.409 0.441 0.00 0.00 H+0 HETATM 263 H UNK 0 1.486 0.093 0.383 0.00 0.00 H+0 HETATM 264 H UNK 0 4.074 -3.268 2.336 0.00 0.00 H+0 HETATM 265 H UNK 0 4.317 -1.461 3.630 0.00 0.00 H+0 HETATM 266 H UNK 0 5.273 -0.472 2.410 0.00 0.00 H+0 HETATM 267 H UNK 0 5.878 -2.009 3.036 0.00 0.00 H+0 HETATM 268 H UNK 0 0.110 3.158 1.479 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.124 -6.846 1.082 0.00 0.00 H+0 CONECT 1 2 145 146 147 CONECT 2 1 3 4 148 CONECT 3 2 149 150 151 CONECT 4 2 5 143 152 CONECT 5 4 6 153 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 16 154 CONECT 9 8 10 155 156 CONECT 10 9 11 15 CONECT 11 10 12 157 CONECT 12 11 13 158 CONECT 13 12 14 159 CONECT 14 13 15 160 CONECT 15 14 10 161 CONECT 16 8 17 162 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 137 163 CONECT 20 19 21 164 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 31 165 CONECT 24 23 25 166 167 CONECT 25 24 26 30 CONECT 26 25 27 168 CONECT 27 26 28 169 CONECT 28 27 29 170 CONECT 29 28 30 171 CONECT 30 29 25 172 CONECT 31 23 32 173 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 174 CONECT 35 34 36 175 176 CONECT 36 35 37 177 178 CONECT 37 36 38 179 180 CONECT 38 37 39 34 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 181 182 CONECT 42 41 43 183 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 53 184 CONECT 46 45 47 185 186 CONECT 47 46 48 52 CONECT 48 47 49 187 CONECT 49 48 50 188 CONECT 50 49 51 189 CONECT 51 50 52 190 CONECT 52 51 47 191 CONECT 53 45 54 192 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 141 193 CONECT 57 56 58 194 195 CONECT 58 57 59 196 CONECT 59 58 60 197 198 CONECT 60 59 61 199 200 CONECT 61 60 62 201 202 CONECT 62 61 63 203 204 CONECT 63 62 64 69 205 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 206 CONECT 69 63 70 207 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 129 208 CONECT 73 72 74 209 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 81 210 CONECT 77 76 78 211 212 CONECT 78 77 79 80 CONECT 79 78 213 214 CONECT 80 78 CONECT 81 76 82 215 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 216 217 CONECT 85 84 86 218 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 94 219 CONECT 89 88 90 91 220 CONECT 90 89 221 CONECT 91 89 92 93 CONECT 92 91 CONECT 93 91 222 CONECT 94 88 95 223 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 142 224 CONECT 98 97 99 225 226 CONECT 99 98 100 CONECT 100 99 101 227 228 CONECT 101 100 102 131 229 CONECT 102 101 103 230 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 111 231 CONECT 106 105 107 232 233 CONECT 107 106 108 234 235 CONECT 108 107 109 110 CONECT 109 108 236 237 CONECT 110 108 CONECT 111 105 112 238 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 122 239 CONECT 115 114 116 240 241 CONECT 116 115 117 242 243 CONECT 117 116 118 244 245 CONECT 118 117 119 246 CONECT 119 118 120 121 CONECT 120 119 247 CONECT 121 119 248 249 CONECT 122 114 123 250 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 126 127 251 CONECT 126 125 252 253 CONECT 127 125 128 254 255 CONECT 128 127 129 CONECT 129 128 130 72 256 CONECT 130 129 257 258 259 CONECT 131 101 132 133 CONECT 132 131 CONECT 133 131 134 260 CONECT 134 133 135 139 261 CONECT 135 134 136 262 263 CONECT 136 135 137 CONECT 137 136 138 19 264 CONECT 138 137 265 266 267 CONECT 139 134 140 141 CONECT 140 139 CONECT 141 139 56 268 CONECT 142 97 143 269 CONECT 143 142 144 4 CONECT 144 143 CONECT 145 1 CONECT 146 1 CONECT 147 1 CONECT 148 2 CONECT 149 3 CONECT 150 3 CONECT 151 3 CONECT 152 4 CONECT 153 5 CONECT 154 8 CONECT 155 9 CONECT 156 9 CONECT 157 11 CONECT 158 12 CONECT 159 13 CONECT 160 14 CONECT 161 15 CONECT 162 16 CONECT 163 19 CONECT 164 20 CONECT 165 23 CONECT 166 24 CONECT 167 24 CONECT 168 26 CONECT 169 27 CONECT 170 28 CONECT 171 29 CONECT 172 30 CONECT 173 31 CONECT 174 34 CONECT 175 35 CONECT 176 35 CONECT 177 36 CONECT 178 36 CONECT 179 37 CONECT 180 37 CONECT 181 41 CONECT 182 41 CONECT 183 42 CONECT 184 45 CONECT 185 46 CONECT 186 46 CONECT 187 48 CONECT 188 49 CONECT 189 50 CONECT 190 51 CONECT 191 52 CONECT 192 53 CONECT 193 56 CONECT 194 57 CONECT 195 57 CONECT 196 58 CONECT 197 59 CONECT 198 59 CONECT 199 60 CONECT 200 60 CONECT 201 61 CONECT 202 61 CONECT 203 62 CONECT 204 62 CONECT 205 63 CONECT 206 68 CONECT 207 69 CONECT 208 72 CONECT 209 73 CONECT 210 76 CONECT 211 77 CONECT 212 77 CONECT 213 79 CONECT 214 79 CONECT 215 81 CONECT 216 84 CONECT 217 84 CONECT 218 85 CONECT 219 88 CONECT 220 89 CONECT 221 90 CONECT 222 93 CONECT 223 94 CONECT 224 97 CONECT 225 98 CONECT 226 98 CONECT 227 100 CONECT 228 100 CONECT 229 101 CONECT 230 102 CONECT 231 105 CONECT 232 106 CONECT 233 106 CONECT 234 107 CONECT 235 107 CONECT 236 109 CONECT 237 109 CONECT 238 111 CONECT 239 114 CONECT 240 115 CONECT 241 115 CONECT 242 116 CONECT 243 116 CONECT 244 117 CONECT 245 117 CONECT 246 118 CONECT 247 120 CONECT 248 121 CONECT 249 121 CONECT 250 122 CONECT 251 125 CONECT 252 126 CONECT 253 126 CONECT 254 127 CONECT 255 127 CONECT 256 129 CONECT 257 130 CONECT 258 130 CONECT 259 130 CONECT 260 133 CONECT 261 134 CONECT 262 135 CONECT 263 135 CONECT 264 137 CONECT 265 138 CONECT 266 138 CONECT 267 138 CONECT 268 141 CONECT 269 142 MASTER 0 0 0 0 0 0 0 0 269 0 552 0 END SMILES for NP0013524 (Lanthiopeptin)[H]OC(=O)C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC3([H])[H])C([H])([H])S[C@]4([H])C([H])([H])[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0013524 (Lanthiopeptin)InChI=1S/C90H125N25O26S3/c1-43(2)66-85(135)110-59-41-142-40-58-80(130)109-60-42-144-45(4)68(87(137)106-55(76(126)111-66)34-48-22-12-7-13-23-48)112-77(127)54(33-47-20-10-6-11-21-47)105-83(133)61-26-17-31-115(61)65(119)38-99-73(123)53(32-46-18-8-5-9-19-46)104-79(129)57(107-81(60)131)36-96-29-15-14-24-50(70(120)88(138)139)101-86(136)67(113-78(128)56(35-63(93)117)100-64(118)37-98-84(134)69(114-82(59)132)71(121)89(140)141)44(3)143-39-49(91)72(122)102-51(25-16-30-97-90(94)95)74(124)103-52(75(125)108-58)27-28-62(92)116/h5-13,18-23,43-45,49-61,66-69,71,96,121H,14-17,24-42,91H2,1-4H3,(H2,92,116)(H2,93,117)(H,98,134)(H,99,123)(H,100,118)(H,101,136)(H,102,122)(H,103,124)(H,104,129)(H,105,133)(H,106,137)(H,107,131)(H,108,125)(H,109,130)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,138,139)(H,140,141)(H4,94,95,97)/t44-,45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,71-/m1/s1 3D Structure for NP0013524 (Lanthiopeptin) | 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Synonyms |
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Chemical Formula | C90H125N25O26S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2069.3200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2067.83897 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-(propan-2-yl)-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (R)-[(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-50-(2-carbamoylethyl)-37-(carbamoylmethyl)-65-(carboxycarbonyl)-25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-31-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)C4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CS[C@@H]4C)C(=O)N[C@@H](CSC2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H125N25O26S3/c1-43(2)66-85(135)110-59-41-142-40-58-80(130)109-60-42-144-45(4)68(87(137)106-55(76(126)111-66)34-48-22-12-7-13-23-48)112-77(127)54(33-47-20-10-6-11-21-47)105-83(133)61-26-17-31-115(61)65(119)38-99-73(123)53(32-46-18-8-5-9-19-46)104-79(129)57(107-81(60)131)36-96-29-15-14-24-50(70(120)88(138)139)101-86(136)67(113-78(128)56(35-63(93)117)100-64(118)37-98-84(134)69(114-82(59)132)71(121)89(140)141)44(3)143-39-49(91)72(122)102-51(25-16-30-97-90(94)95)74(124)103-52(75(125)108-58)27-28-62(92)116/h5-13,18-23,43-45,49-61,66-69,71,96,121H,14-17,24-42,91H2,1-4H3,(H2,92,116)(H2,93,117)(H,98,134)(H,99,123)(H,100,118)(H,101,136)(H,102,122)(H,103,124)(H,104,129)(H,105,133)(H,106,137)(H,107,131)(H,108,125)(H,109,130)(H,110,135)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,138,139)(H,140,141)(H4,94,95,97)/t44-,45?,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67?,68+,69+,71-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XVMBAMGBVVODFD-CKPAECAUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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NPAtlas ID | NPA020733 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442955 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588948 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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