Showing NP-Card for Fuscopeptin B (NP0023059)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:11:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023059 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fuscopeptin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fuscopeptin B is found in Pseudomonas fuscovaginae. It was first documented in 1996 (PMID: 8601458). Based on a literature review very few articles have been published on N-[(2E)-1-[2-({1-[(1-{[1-({1-[(1-{[1-({[(1-{[1-({1-[(1-{[(1Z)-1-{[6,9-bis(1-aminoethyl)-3-benzyl-5,8,11,14-tetrahydroxy-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanimidic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023059 (Fuscopeptin B)Mrv1652307042108133D 274276 0 0 0 0 999 V2000 1.2577 -1.9658 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -2.1595 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -1.3594 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -0.3308 3.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 1.0066 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 1.2632 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 2.1767 3.7007 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1934 3.2105 2.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 4.6063 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 5.1872 3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 5.3399 1.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2925 6.7526 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 5.4323 0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 5.3028 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 5.2120 -1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 5.2291 -1.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3014 4.4809 -2.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 3.2956 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 2.8895 -1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.4180 -3.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8133 1.0734 -3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 2.0970 -3.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.9772 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0249 -2.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 0.8473 -2.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9823 1.9237 -3.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 1.7876 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 0.7309 -4.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 2.6483 -5.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8039 1.8763 -6.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 1.7780 -7.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.3921 -6.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 1.0031 -8.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4349 -0.4084 -8.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 0.8340 -7.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.8024 -8.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 0.9448 -9.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.5896 -7.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3659 -0.9098 -8.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 1.3711 -8.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.3292 -7.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 2.4572 -6.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 3.1730 -7.9953 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4765 4.0076 -9.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 4.0360 -6.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 3.3974 -5.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 2.1320 -5.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 4.1663 -4.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6121 5.6217 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 3.5055 -3.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5123 -2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 2.1393 -2.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 1.8408 -1.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8921 2.4272 -0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3712 1.9212 1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5158 0.4583 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 2.3158 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 0.4309 -1.4945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -0.5800 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.2448 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 -2.0371 -1.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6990 -2.1820 -3.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6292 -2.7657 -3.9576 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3486 -2.4887 -3.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8714 -2.8579 -1.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -3.7706 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -4.1372 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -4.3814 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -5.1555 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -5.4971 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -4.1703 0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -4.2099 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -4.4136 3.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -4.0056 2.7349 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4798 -3.7807 4.2386 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7426 -2.6122 4.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8424 -3.6473 4.7744 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7391 -4.8168 4.6693 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4706 -6.0141 5.4626 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2699 -6.8399 5.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1145 -7.4858 3.9807 C 0 0 1 0 0 0 0 0 0 0 0 0 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3D SDF for NP0023059 (Fuscopeptin B)Mrv1652307042108133D 274276 0 0 0 0 999 V2000 1.2577 -1.9658 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -2.1595 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -1.3594 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -0.3308 3.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 1.0066 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 1.2632 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 2.1767 3.7007 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1934 3.2105 2.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 4.6063 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 5.1872 3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 5.3399 1.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2925 6.7526 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 5.4323 0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 5.3028 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 5.2120 -1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 5.2291 -1.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3014 4.4809 -2.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 3.2956 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 2.8895 -1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.4180 -3.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8133 1.0734 -3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 2.0970 -3.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.9772 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0249 -2.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 0.8473 -2.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9823 1.9237 -3.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 1.7876 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 0.7309 -4.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 2.6483 -5.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8039 1.8763 -6.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 1.7780 -7.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.3921 -6.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 1.0031 -8.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4349 -0.4084 -8.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 0.8340 -7.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.8024 -8.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 0.9448 -9.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.5896 -7.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3659 -0.9098 -8.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 1.3711 -8.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.3292 -7.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 2.4572 -6.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 3.1730 -7.9953 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4765 4.0076 -9.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 4.0360 -6.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 3.3974 -5.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 2.1320 -5.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 4.1663 -4.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6121 5.6217 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 3.5055 -3.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5123 -2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 2.1393 -2.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 1.8408 -1.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8921 2.4272 -0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3712 1.9212 1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5158 0.4583 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 2.3158 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 0.4309 -1.4945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -0.5800 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.2448 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 -2.0371 -1.6647 C 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[H]O[C@@]([H])(C([H])([H])C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C88H143N21O22/c1-22-25-26-27-31-35-57(110)40-63(111)99-59(24-3)87(129)109-37-32-36-62(109)80(122)101-60(38-42(4)5)79(121)96-51(17)73(115)94-49(15)71(113)93-50(16)72(114)95-52(18)75(117)103-65(43(6)7)81(123)91-41-64(112)92-48(14)74(116)104-66(44(8)9)82(124)97-53(19)76(118)105-67(45(10)11)83(125)100-58(23-2)78(120)108-70-55(21)131-88(130)61(39-56-33-29-28-30-34-56)102-84(126)68(46(12)89)107-85(127)69(47(13)90)106-77(119)54(20)98-86(70)128/h23-24,28-30,33-34,42-55,57,60-62,65-70,110H,22,25-27,31-32,35-41,89-90H2,1-21H3,(H,91,123)(H,92,112)(H,93,113)(H,94,115)(H,95,114)(H,96,121)(H,97,124)(H,98,128)(H,99,111)(H,100,125)(H,101,122)(H,102,126)(H,103,117)(H,104,116)(H,105,118)(H,106,119)(H,107,127)(H,108,120)/b58-23-,59-24+/t46-,47+,48-,49-,50-,51-,52+,53-,54-,55+,57-,60+,61+,62+,65+,66+,67-,68-,69-,70-/m1/s1 > <INCHI_KEY> DIHOLNUONFKUJS-VAKZLOQXSA-N > <FORMULA> C88H143N21O22 > <MOLECULAR_WEIGHT> 1847.237 > <EXACT_MASS> 1846.071655329 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_ATOM_COUNT> 274 > <JCHEM_AVERAGE_POLARIZABILITY> 195.3698929284084 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 21 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-N-[(2E)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12R,15R,16S)-6-[(1R)-1-aminoethyl]-9-[(1S)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide > <JCHEM_LOGP> -3.3140649806666658 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 10.838847164514975 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.354564641296795 > <JCHEM_PKA_STRONGEST_BASIC> 8.619074846923489 > <JCHEM_POLAR_SURFACE_AREA> 642.6799999999998 > <JCHEM_REFRACTIVITY> 478.01359999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 45 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3R)-N-[(2E)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12R,15R,16S)-6-[(1R)-1-aminoethyl]-9-[(1S)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023059 (Fuscopeptin B)RDKit 3D 274276 0 0 0 0 0 0 0 0999 V2000 1.2577 -1.9658 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -2.1595 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -1.3594 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -0.3308 3.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 1.0066 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 1.2632 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 2.1767 3.7007 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1934 3.2105 2.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 4.6063 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 5.1872 3.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 5.3399 1.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2925 6.7526 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 5.4323 0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 5.3028 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 5.2120 -1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 5.2291 -1.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3014 4.4809 -2.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 3.2956 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 2.8895 -1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.4180 -3.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8133 1.0734 -3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 2.0970 -3.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.9772 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0249 -2.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 0.8473 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 1.9237 -3.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 1.7876 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 0.7309 -4.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 2.6483 -5.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8039 1.8763 -6.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 1.7780 -7.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.3921 -6.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 1.0031 -8.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4349 -0.4084 -8.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 0.8340 -7.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.8024 -8.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 0.9448 -9.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.5896 -7.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3659 -0.9098 -8.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 1.3711 -8.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.3292 -7.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 2.4572 -6.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 3.1730 -7.9953 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4765 4.0076 -9.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 4.0360 -6.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 3.3974 -5.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 2.1320 -5.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 4.1663 -4.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6121 5.6217 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 3.5055 -3.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 2.5123 -2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 2.1393 -2.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 1.8408 -1.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8921 2.4272 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 1.9212 1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5158 0.4583 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 2.3158 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 0.4309 -1.4945 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -0.5800 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -0.2448 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 -2.0371 -1.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6990 -2.1820 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -2.7657 -3.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -2.4887 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 -2.8579 -1.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -3.7706 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -4.1372 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -4.3814 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -5.1555 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -5.4971 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -4.1703 0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -4.2099 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -4.4136 3.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -4.0056 2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4798 -3.7807 4.2386 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7426 -2.6122 4.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8424 -3.6473 4.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7391 -4.8168 4.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 -6.0141 5.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2699 -6.8399 5.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 -7.4858 3.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 -8.2783 3.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6943 -9.3885 4.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 3.0445 -5.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1421 3.8351 -4.6029 C 0 0 0 0 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0 0 0 0 0 0 0 0 -5.3246 1.1115 2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 2.0357 2.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 -0.2075 2.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 -1.2956 1.5137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7219 -1.1890 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -2.6736 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -2.2261 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -0.9012 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -2.9483 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -0.7030 3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 2.5364 4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 2.8370 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 4.8780 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 6.8577 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 7.4493 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 6.9038 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 5.5540 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 4.5371 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 4.8826 -3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 2.7759 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 1.1835 -3.9339 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PDB for NP0023059 (Fuscopeptin 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 1.258 -1.966 1.718 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.235 -2.159 1.855 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.941 -1.359 2.644 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.136 -0.331 3.324 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.420 1.007 3.155 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.461 1.263 2.394 0.00 0.00 O+0 HETATM 7 C UNK 0 0.299 2.177 3.701 0.00 0.00 C+0 HETATM 8 N UNK 0 0.193 3.211 2.724 0.00 0.00 N+0 HETATM 9 C UNK 0 0.381 4.606 2.804 0.00 0.00 C+0 HETATM 10 O UNK 0 0.727 5.187 3.828 0.00 0.00 O+0 HETATM 11 C UNK 0 0.151 5.340 1.504 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.293 6.753 1.903 0.00 0.00 C+0 HETATM 13 N UNK 0 1.453 5.432 0.822 0.00 0.00 N+0 HETATM 14 C UNK 0 1.496 5.303 -0.568 0.00 0.00 C+0 HETATM 15 O UNK 0 0.358 5.212 -1.165 0.00 0.00 O+0 HETATM 16 C UNK 0 2.745 5.229 -1.383 0.00 0.00 C+0 HETATM 17 N UNK 0 2.301 4.481 -2.618 0.00 0.00 N+0 HETATM 18 C UNK 0 1.589 3.296 -2.436 0.00 0.00 C+0 HETATM 19 O UNK 0 1.361 2.890 -1.198 0.00 0.00 O+0 HETATM 20 C UNK 0 1.033 2.418 -3.441 0.00 0.00 C+0 HETATM 21 C UNK 0 1.813 1.073 -3.399 0.00 0.00 C+0 HETATM 22 N UNK 0 -0.346 2.097 -3.149 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.853 0.977 -2.518 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.188 0.025 -2.051 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.360 0.847 -2.336 0.00 0.00 C+0 HETATM 26 N UNK 0 -2.982 1.924 -3.152 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.801 1.788 -4.531 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.155 0.731 -4.904 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.216 2.648 -5.662 0.00 0.00 C+0 HETATM 30 N UNK 0 -2.804 1.876 -6.898 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.445 1.778 -7.128 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.656 2.392 -6.327 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.804 1.003 -8.200 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.435 -0.408 -8.242 0.00 0.00 C+0 HETATM 35 N UNK 0 0.581 0.834 -7.860 0.00 0.00 N+0 HETATM 36 C UNK 0 1.747 0.802 -8.641 0.00 0.00 C+0 HETATM 37 O UNK 0 1.740 0.945 -9.875 0.00 0.00 O+0 HETATM 38 C UNK 0 3.029 0.590 -7.916 0.00 0.00 C+0 HETATM 39 C UNK 0 3.366 -0.910 -8.001 0.00 0.00 C+0 HETATM 40 N UNK 0 4.115 1.371 -8.430 0.00 0.00 N+0 HETATM 41 C UNK 0 4.677 2.329 -7.536 0.00 0.00 C+0 HETATM 42 O UNK 0 4.208 2.457 -6.395 0.00 0.00 O+0 HETATM 43 C UNK 0 5.854 3.173 -7.995 0.00 0.00 C+0 HETATM 44 C UNK 0 5.476 4.008 -9.157 0.00 0.00 C+0 HETATM 45 N UNK 0 6.138 4.036 -6.837 0.00 0.00 N+0 HETATM 46 C UNK 0 6.580 3.397 -5.663 0.00 0.00 C+0 HETATM 47 O UNK 0 6.711 2.132 -5.672 0.00 0.00 O+0 HETATM 48 C UNK 0 6.885 4.166 -4.406 0.00 0.00 C+0 HETATM 49 C UNK 0 6.612 5.622 -4.517 0.00 0.00 C+0 HETATM 50 N UNK 0 6.272 3.506 -3.272 0.00 0.00 N+0 HETATM 51 C UNK 0 6.932 2.512 -2.546 0.00 0.00 C+0 HETATM 52 O UNK 0 8.085 2.139 -2.840 0.00 0.00 O+0 HETATM 53 C UNK 0 6.263 1.841 -1.364 0.00 0.00 C+0 HETATM 54 C UNK 0 6.892 2.427 -0.144 0.00 0.00 C+0 HETATM 55 C UNK 0 6.371 1.921 1.160 0.00 0.00 C+0 HETATM 56 C UNK 0 6.516 0.458 1.392 0.00 0.00 C+0 HETATM 57 C UNK 0 4.929 2.316 1.429 0.00 0.00 C+0 HETATM 58 N UNK 0 6.665 0.431 -1.494 0.00 0.00 N+0 HETATM 59 C UNK 0 5.632 -0.580 -1.510 0.00 0.00 C+0 HETATM 60 O UNK 0 4.456 -0.245 -1.397 0.00 0.00 O+0 HETATM 61 C UNK 0 6.014 -2.037 -1.665 0.00 0.00 C+0 HETATM 62 C UNK 0 6.699 -2.182 -3.047 0.00 0.00 C+0 HETATM 63 C UNK 0 5.629 -2.766 -3.958 0.00 0.00 C+0 HETATM 64 C UNK 0 4.349 -2.489 -3.156 0.00 0.00 C+0 HETATM 65 N UNK 0 4.871 -2.858 -1.811 0.00 0.00 N+0 HETATM 66 C UNK 0 4.220 -3.771 -0.981 0.00 0.00 C+0 HETATM 67 O UNK 0 3.042 -4.137 -1.462 0.00 0.00 O+0 HETATM 68 C UNK 0 4.547 -4.381 0.259 0.00 0.00 C+0 HETATM 69 C UNK 0 3.697 -5.155 0.884 0.00 0.00 C+0 HETATM 70 C UNK 0 2.324 -5.497 0.421 0.00 0.00 C+0 HETATM 71 N UNK 0 5.831 -4.170 0.869 0.00 0.00 N+0 HETATM 72 C UNK 0 6.101 -4.210 2.242 0.00 0.00 C+0 HETATM 73 O UNK 0 5.217 -4.414 3.086 0.00 0.00 O+0 HETATM 74 C UNK 0 7.483 -4.006 2.735 0.00 0.00 C+0 HETATM 75 C UNK 0 7.480 -3.781 4.239 0.00 0.00 C+0 HETATM 76 O UNK 0 6.743 -2.612 4.516 0.00 0.00 O+0 HETATM 77 C UNK 0 8.842 -3.647 4.774 0.00 0.00 C+0 HETATM 78 C UNK 0 9.739 -4.817 4.669 0.00 0.00 C+0 HETATM 79 C UNK 0 9.471 -6.014 5.463 0.00 0.00 C+0 HETATM 80 C UNK 0 8.270 -6.840 5.320 0.00 0.00 C+0 HETATM 81 C UNK 0 8.114 -7.486 3.981 0.00 0.00 C+0 HETATM 82 C UNK 0 6.835 -8.278 3.837 0.00 0.00 C+0 HETATM 83 C UNK 0 6.694 -9.389 4.821 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.606 3.045 -5.781 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.142 3.835 -4.603 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.770 3.889 -7.049 0.00 0.00 C+0 HETATM 87 C UNK 0 3.310 6.489 -1.750 0.00 0.00 C+0 HETATM 88 C UNK 0 2.393 7.372 -2.591 0.00 0.00 C+0 HETATM 89 C UNK 0 3.688 7.334 -0.536 0.00 0.00 C+0 HETATM 90 C UNK 0 1.739 1.890 4.038 0.00 0.00 C+0 HETATM 91 C UNK 0 1.893 0.887 5.179 0.00 0.00 C+0 HETATM 92 C UNK 0 2.533 3.097 4.404 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.372 -1.430 2.796 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.892 -0.583 3.602 0.00 0.00 O+0 HETATM 95 N UNK 0 -3.154 -2.354 2.105 0.00 0.00 N+0 HETATM 96 C UNK 0 -4.582 -2.523 2.142 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.146 -2.882 3.457 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.663 -2.289 4.486 0.00 0.00 O+0 HETATM 99 N UNK 0 -6.174 -3.829 3.686 0.00 0.00 N+0 HETATM 100 C UNK 0 -7.416 -3.948 2.991 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.396 -4.855 3.760 0.00 0.00 C+0 HETATM 102 C UNK 0 -7.270 -4.583 1.665 0.00 0.00 C+0 HETATM 103 O UNK 0 -6.442 -5.518 1.519 0.00 0.00 O+0 HETATM 104 N UNK 0 -8.036 -4.177 0.541 0.00 0.00 N+0 HETATM 105 C UNK 0 -9.347 -3.594 0.627 0.00 0.00 C+0 HETATM 106 C UNK 0 -10.375 -4.592 0.138 0.00 0.00 C+0 HETATM 107 C UNK 0 -10.167 -5.013 -1.296 0.00 0.00 C+0 HETATM 108 N UNK 0 -11.731 -4.111 0.327 0.00 0.00 N+0 HETATM 109 C UNK 0 -9.454 -2.341 -0.158 0.00 0.00 C+0 HETATM 110 O UNK 0 -8.957 -2.405 -1.341 0.00 0.00 O+0 HETATM 111 N UNK 0 -10.015 -1.142 0.226 0.00 0.00 N+0 HETATM 112 C UNK 0 -9.661 -0.338 1.423 0.00 0.00 C+0 HETATM 113 C UNK 0 -10.977 0.288 1.913 0.00 0.00 C+0 HETATM 114 C UNK 0 -11.981 -0.804 2.258 0.00 0.00 C+0 HETATM 115 N UNK 0 -10.840 1.106 3.069 0.00 0.00 N+0 HETATM 116 C UNK 0 -8.789 0.768 0.958 0.00 0.00 C+0 HETATM 117 O UNK 0 -9.415 1.573 0.166 0.00 0.00 O+0 HETATM 118 N UNK 0 -7.450 1.055 1.231 0.00 0.00 N+0 HETATM 119 C UNK 0 -6.784 1.599 2.361 0.00 0.00 C+0 HETATM 120 C UNK 0 -7.274 1.184 3.721 0.00 0.00 C+0 HETATM 121 C UNK 0 -6.508 1.926 4.782 0.00 0.00 C+0 HETATM 122 C UNK 0 -5.304 1.500 5.309 0.00 0.00 C+0 HETATM 123 C UNK 0 -4.699 2.271 6.271 0.00 0.00 C+0 HETATM 124 C UNK 0 -5.279 3.463 6.719 0.00 0.00 C+0 HETATM 125 C UNK 0 -6.483 3.868 6.179 0.00 0.00 C+0 HETATM 126 C UNK 0 -7.090 3.099 5.216 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.325 1.111 2.229 0.00 0.00 C+0 HETATM 128 O UNK 0 -4.504 2.036 2.043 0.00 0.00 O+0 HETATM 129 O UNK 0 -5.043 -0.208 2.317 0.00 0.00 O+0 HETATM 130 C UNK 0 -5.283 -1.296 1.514 0.00 0.00 C+0 HETATM 131 C UNK 0 -4.722 -1.189 0.100 0.00 0.00 C+0 HETATM 132 H UNK 0 1.743 -2.674 2.416 0.00 0.00 H+0 HETATM 133 H UNK 0 1.564 -2.226 0.693 0.00 0.00 H+0 HETATM 134 H UNK 0 1.501 -0.901 1.962 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.707 -2.948 1.316 0.00 0.00 H+0 HETATM 136 H UNK 0 0.628 -0.703 3.892 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.189 2.536 4.674 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.060 2.837 1.727 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.614 4.878 0.906 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.398 6.858 1.781 0.00 0.00 H+0 HETATM 141 H UNK 0 0.272 7.449 1.236 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.048 6.904 2.970 0.00 0.00 H+0 HETATM 143 H UNK 0 2.318 5.554 1.377 0.00 0.00 H+0 HETATM 144 H UNK 0 3.423 4.537 -0.841 0.00 0.00 H+0 HETATM 145 H UNK 0 2.553 4.883 -3.506 0.00 0.00 H+0 HETATM 146 H UNK 0 1.199 2.776 -4.462 0.00 0.00 H+0 HETATM 147 H UNK 0 2.761 1.184 -3.934 0.00 0.00 H+0 HETATM 148 H UNK 0 1.963 0.848 -2.341 0.00 0.00 H+0 HETATM 149 H UNK 0 1.166 0.306 -3.864 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.025 2.864 -3.462 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.626 -0.137 -2.726 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.587 0.965 -1.284 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.478 2.656 -2.696 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.493 3.526 -5.630 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.525 1.483 -7.499 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.920 1.419 -9.192 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.480 -0.258 -7.964 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.327 -0.808 -9.253 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.877 -1.051 -7.512 0.00 0.00 H+0 HETATM 160 H UNK 0 0.728 0.715 -6.789 0.00 0.00 H+0 HETATM 161 H UNK 0 2.856 0.813 -6.840 0.00 0.00 H+0 HETATM 162 H UNK 0 2.936 -1.456 -7.147 0.00 0.00 H+0 HETATM 163 H UNK 0 2.910 -1.279 -8.925 0.00 0.00 H+0 HETATM 164 H UNK 0 4.475 -1.020 -7.985 0.00 0.00 H+0 HETATM 165 H UNK 0 4.467 1.261 -9.374 0.00 0.00 H+0 HETATM 166 H UNK 0 6.641 2.419 -8.166 0.00 0.00 H+0 HETATM 167 H UNK 0 5.369 3.407 -10.109 0.00 0.00 H+0 HETATM 168 H UNK 0 4.486 4.501 -9.024 0.00 0.00 H+0 HETATM 169 H UNK 0 6.231 4.817 -9.307 0.00 0.00 H+0 HETATM 170 H UNK 0 6.019 5.054 -6.888 0.00 0.00 H+0 HETATM 171 H UNK 0 8.021 4.033 -4.313 0.00 0.00 H+0 HETATM 172 H UNK 0 7.241 6.106 -5.280 0.00 0.00 H+0 HETATM 173 H UNK 0 5.522 5.800 -4.676 0.00 0.00 H+0 HETATM 174 H UNK 0 6.857 6.135 -3.561 0.00 0.00 H+0 HETATM 175 H UNK 0 5.283 3.814 -3.016 0.00 0.00 H+0 HETATM 176 H UNK 0 5.183 1.911 -1.396 0.00 0.00 H+0 HETATM 177 H UNK 0 7.995 2.177 -0.153 0.00 0.00 H+0 HETATM 178 H UNK 0 6.880 3.541 -0.138 0.00 0.00 H+0 HETATM 179 H UNK 0 6.986 2.454 1.954 0.00 0.00 H+0 HETATM 180 H UNK 0 6.854 0.296 2.449 0.00 0.00 H+0 HETATM 181 H UNK 0 5.539 -0.068 1.324 0.00 0.00 H+0 HETATM 182 H UNK 0 7.290 -0.047 0.777 0.00 0.00 H+0 HETATM 183 H UNK 0 4.858 2.559 2.520 0.00 0.00 H+0 HETATM 184 H UNK 0 4.633 3.246 0.884 0.00 0.00 H+0 HETATM 185 H UNK 0 4.217 1.486 1.271 0.00 0.00 H+0 HETATM 186 H UNK 0 7.638 0.114 -1.586 0.00 0.00 H+0 HETATM 187 H UNK 0 6.740 -2.280 -0.882 0.00 0.00 H+0 HETATM 188 H UNK 0 7.531 -2.894 -2.898 0.00 0.00 H+0 HETATM 189 H UNK 0 7.097 -1.241 -3.416 0.00 0.00 H+0 HETATM 190 H UNK 0 5.615 -2.327 -4.957 0.00 0.00 H+0 HETATM 191 H UNK 0 5.770 -3.860 -3.950 0.00 0.00 H+0 HETATM 192 H UNK 0 3.515 -3.143 -3.461 0.00 0.00 H+0 HETATM 193 H UNK 0 4.029 -1.463 -3.219 0.00 0.00 H+0 HETATM 194 H UNK 0 3.997 -5.636 1.829 0.00 0.00 H+0 HETATM 195 H UNK 0 2.333 -6.067 -0.507 0.00 0.00 H+0 HETATM 196 H UNK 0 1.759 -4.555 0.318 0.00 0.00 H+0 HETATM 197 H UNK 0 1.788 -6.059 1.244 0.00 0.00 H+0 HETATM 198 H UNK 0 6.681 -4.017 0.248 0.00 0.00 H+0 HETATM 199 H UNK 0 8.173 -4.780 2.452 0.00 0.00 H+0 HETATM 200 H UNK 0 7.894 -3.025 2.317 0.00 0.00 H+0 HETATM 201 H UNK 0 6.923 -4.591 4.756 0.00 0.00 H+0 HETATM 202 H UNK 0 5.846 -2.824 4.827 0.00 0.00 H+0 HETATM 203 H UNK 0 9.345 -2.726 4.296 0.00 0.00 H+0 HETATM 204 H UNK 0 8.790 -3.303 5.864 0.00 0.00 H+0 HETATM 205 H UNK 0 9.836 -5.162 3.585 0.00 0.00 H+0 HETATM 206 H UNK 0 10.790 -4.472 4.924 0.00 0.00 H+0 HETATM 207 H UNK 0 9.596 -5.772 6.584 0.00 0.00 H+0 HETATM 208 H UNK 0 10.366 -6.717 5.280 0.00 0.00 H+0 HETATM 209 H UNK 0 8.489 -7.766 6.018 0.00 0.00 H+0 HETATM 210 H UNK 0 7.330 -6.481 5.772 0.00 0.00 H+0 HETATM 211 H UNK 0 8.169 -6.800 3.148 0.00 0.00 H+0 HETATM 212 H UNK 0 8.982 -8.223 3.850 0.00 0.00 H+0 HETATM 213 H UNK 0 6.804 -8.690 2.801 0.00 0.00 H+0 HETATM 214 H UNK 0 5.951 -7.584 3.908 0.00 0.00 H+0 HETATM 215 H UNK 0 5.617 -9.725 4.868 0.00 0.00 H+0 HETATM 216 H UNK 0 6.947 -9.064 5.839 0.00 0.00 H+0 HETATM 217 H UNK 0 7.296 -10.279 4.531 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.274 2.153 -5.921 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.291 4.317 -4.088 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.811 4.614 -5.009 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.745 3.192 -3.928 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.308 3.328 -7.812 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.385 4.783 -6.785 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.757 4.221 -7.416 0.00 0.00 H+0 HETATM 225 H UNK 0 4.253 6.355 -2.350 0.00 0.00 H+0 HETATM 226 H UNK 0 2.163 6.858 -3.544 0.00 0.00 H+0 HETATM 227 H UNK 0 1.508 7.712 -2.026 0.00 0.00 H+0 HETATM 228 H UNK 0 3.018 8.271 -2.826 0.00 0.00 H+0 HETATM 229 H UNK 0 2.824 7.437 0.134 0.00 0.00 H+0 HETATM 230 H UNK 0 3.998 8.344 -0.936 0.00 0.00 H+0 HETATM 231 H UNK 0 4.578 6.894 -0.081 0.00 0.00 H+0 HETATM 232 H UNK 0 2.231 1.436 3.117 0.00 0.00 H+0 HETATM 233 H UNK 0 2.539 0.065 4.851 0.00 0.00 H+0 HETATM 234 H UNK 0 2.486 1.387 6.015 0.00 0.00 H+0 HETATM 235 H UNK 0 0.957 0.611 5.656 0.00 0.00 H+0 HETATM 236 H UNK 0 2.786 3.755 3.559 0.00 0.00 H+0 HETATM 237 H UNK 0 2.156 3.606 5.316 0.00 0.00 H+0 HETATM 238 H UNK 0 3.573 2.677 4.733 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.627 -3.038 1.477 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.799 -3.373 1.390 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.002 -4.536 4.470 0.00 0.00 H+0 HETATM 242 H UNK 0 -7.970 -3.007 2.864 0.00 0.00 H+0 HETATM 243 H UNK 0 -9.075 -5.342 3.027 0.00 0.00 H+0 HETATM 244 H UNK 0 -8.908 -4.237 4.515 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.836 -5.654 4.279 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.607 -4.315 -0.420 0.00 0.00 H+0 HETATM 247 H UNK 0 -9.578 -3.399 1.684 0.00 0.00 H+0 HETATM 248 H UNK 0 -10.274 -5.522 0.765 0.00 0.00 H+0 HETATM 249 H UNK 0 -10.616 -6.039 -1.389 0.00 0.00 H+0 HETATM 250 H UNK 0 -10.737 -4.383 -2.012 0.00 0.00 H+0 HETATM 251 H UNK 0 -9.102 -5.113 -1.562 0.00 0.00 H+0 HETATM 252 H UNK 0 -11.918 -3.215 -0.188 0.00 0.00 H+0 HETATM 253 H UNK 0 -12.421 -4.788 -0.066 0.00 0.00 H+0 HETATM 254 H UNK 0 -10.784 -0.709 -0.373 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.276 -0.969 2.202 0.00 0.00 H+0 HETATM 256 H UNK 0 -11.359 0.927 1.065 0.00 0.00 H+0 HETATM 257 H UNK 0 -11.389 -1.726 2.400 0.00 0.00 H+0 HETATM 258 H UNK 0 -12.617 -0.953 1.364 0.00 0.00 H+0 HETATM 259 H UNK 0 -12.579 -0.524 3.151 0.00 0.00 H+0 HETATM 260 H UNK 0 -10.529 0.535 3.888 0.00 0.00 H+0 HETATM 261 H UNK 0 -11.776 1.517 3.276 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.758 0.848 0.403 0.00 0.00 H+0 HETATM 263 H UNK 0 -6.812 2.701 2.336 0.00 0.00 H+0 HETATM 264 H UNK 0 -8.322 1.468 3.832 0.00 0.00 H+0 HETATM 265 H UNK 0 -7.105 0.108 3.936 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.888 0.585 4.960 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.743 1.937 6.676 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.759 4.032 7.482 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.957 4.784 6.510 0.00 0.00 H+0 HETATM 270 H UNK 0 -8.050 3.427 4.789 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.360 -1.549 1.384 0.00 0.00 H+0 HETATM 272 H UNK 0 -5.489 -0.898 -0.631 0.00 0.00 H+0 HETATM 273 H UNK 0 -4.256 -2.168 -0.143 0.00 0.00 H+0 HETATM 274 H UNK 0 -3.886 -0.454 0.152 0.00 0.00 H+0 CONECT 1 2 132 133 134 CONECT 2 1 3 135 CONECT 3 2 4 93 CONECT 4 3 5 136 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 90 137 CONECT 8 7 9 138 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 139 CONECT 12 11 140 141 142 CONECT 13 11 14 143 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 87 144 CONECT 17 16 18 145 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 146 CONECT 21 20 147 148 149 CONECT 22 20 23 150 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 151 152 CONECT 26 25 27 153 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 84 154 CONECT 30 29 31 155 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 156 CONECT 34 33 157 158 159 CONECT 35 33 36 160 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 161 CONECT 39 38 162 163 164 CONECT 40 38 41 165 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 166 CONECT 44 43 167 168 169 CONECT 45 43 46 170 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 171 CONECT 49 48 172 173 174 CONECT 50 48 51 175 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 176 CONECT 54 53 55 177 178 CONECT 55 54 56 57 179 CONECT 56 55 180 181 182 CONECT 57 55 183 184 185 CONECT 58 53 59 186 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 187 CONECT 62 61 63 188 189 CONECT 63 62 64 190 191 CONECT 64 63 65 192 193 CONECT 65 64 66 61 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 71 CONECT 69 68 70 194 CONECT 70 69 195 196 197 CONECT 71 68 72 198 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 199 200 CONECT 75 74 76 77 201 CONECT 76 75 202 CONECT 77 75 78 203 204 CONECT 78 77 79 205 206 CONECT 79 78 80 207 208 CONECT 80 79 81 209 210 CONECT 81 80 82 211 212 CONECT 82 81 83 213 214 CONECT 83 82 215 216 217 CONECT 84 29 85 86 218 CONECT 85 84 219 220 221 CONECT 86 84 222 223 224 CONECT 87 16 88 89 225 CONECT 88 87 226 227 228 CONECT 89 87 229 230 231 CONECT 90 7 91 92 232 CONECT 91 90 233 234 235 CONECT 92 90 236 237 238 CONECT 93 3 94 95 CONECT 94 93 CONECT 95 93 96 239 CONECT 96 95 97 130 240 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 241 CONECT 100 99 101 102 242 CONECT 101 100 243 244 245 CONECT 102 100 103 104 CONECT 103 102 CONECT 104 102 105 246 CONECT 105 104 106 109 247 CONECT 106 105 107 108 248 CONECT 107 106 249 250 251 CONECT 108 106 252 253 CONECT 109 105 110 111 CONECT 110 109 CONECT 111 109 112 254 CONECT 112 111 113 116 255 CONECT 113 112 114 115 256 CONECT 114 113 257 258 259 CONECT 115 113 260 261 CONECT 116 112 117 118 CONECT 117 116 CONECT 118 116 119 262 CONECT 119 118 120 127 263 CONECT 120 119 121 264 265 CONECT 121 120 122 126 CONECT 122 121 123 266 CONECT 123 122 124 267 CONECT 124 123 125 268 CONECT 125 124 126 269 CONECT 126 125 121 270 CONECT 127 119 128 129 CONECT 128 127 CONECT 129 127 130 CONECT 130 129 131 96 271 CONECT 131 130 272 273 274 CONECT 132 1 CONECT 133 1 CONECT 134 1 CONECT 135 2 CONECT 136 4 CONECT 137 7 CONECT 138 8 CONECT 139 11 CONECT 140 12 CONECT 141 12 CONECT 142 12 CONECT 143 13 CONECT 144 16 CONECT 145 17 CONECT 146 20 CONECT 147 21 CONECT 148 21 CONECT 149 21 CONECT 150 22 CONECT 151 25 CONECT 152 25 CONECT 153 26 CONECT 154 29 CONECT 155 30 CONECT 156 33 CONECT 157 34 CONECT 158 34 CONECT 159 34 CONECT 160 35 CONECT 161 38 CONECT 162 39 CONECT 163 39 CONECT 164 39 CONECT 165 40 CONECT 166 43 CONECT 167 44 CONECT 168 44 CONECT 169 44 CONECT 170 45 CONECT 171 48 CONECT 172 49 CONECT 173 49 CONECT 174 49 CONECT 175 50 CONECT 176 53 CONECT 177 54 CONECT 178 54 CONECT 179 55 CONECT 180 56 CONECT 181 56 CONECT 182 56 CONECT 183 57 CONECT 184 57 CONECT 185 57 CONECT 186 58 CONECT 187 61 CONECT 188 62 CONECT 189 62 CONECT 190 63 CONECT 191 63 CONECT 192 64 CONECT 193 64 CONECT 194 69 CONECT 195 70 CONECT 196 70 CONECT 197 70 CONECT 198 71 CONECT 199 74 CONECT 200 74 CONECT 201 75 CONECT 202 76 CONECT 203 77 CONECT 204 77 CONECT 205 78 CONECT 206 78 CONECT 207 79 CONECT 208 79 CONECT 209 80 CONECT 210 80 CONECT 211 81 CONECT 212 81 CONECT 213 82 CONECT 214 82 CONECT 215 83 CONECT 216 83 CONECT 217 83 CONECT 218 84 CONECT 219 85 CONECT 220 85 CONECT 221 85 CONECT 222 86 CONECT 223 86 CONECT 224 86 CONECT 225 87 CONECT 226 88 CONECT 227 88 CONECT 228 88 CONECT 229 89 CONECT 230 89 CONECT 231 89 CONECT 232 90 CONECT 233 91 CONECT 234 91 CONECT 235 91 CONECT 236 92 CONECT 237 92 CONECT 238 92 CONECT 239 95 CONECT 240 96 CONECT 241 99 CONECT 242 100 CONECT 243 101 CONECT 244 101 CONECT 245 101 CONECT 246 104 CONECT 247 105 CONECT 248 106 CONECT 249 107 CONECT 250 107 CONECT 251 107 CONECT 252 108 CONECT 253 108 CONECT 254 111 CONECT 255 112 CONECT 256 113 CONECT 257 114 CONECT 258 114 CONECT 259 114 CONECT 260 115 CONECT 261 115 CONECT 262 118 CONECT 263 119 CONECT 264 120 CONECT 265 120 CONECT 266 122 CONECT 267 123 CONECT 268 124 CONECT 269 125 CONECT 270 126 CONECT 271 130 CONECT 272 131 CONECT 273 131 CONECT 274 131 MASTER 0 0 0 0 0 0 0 0 274 0 552 0 END SMILES for NP0023059 (Fuscopeptin B)[H]O[C@@]([H])(C([H])([H])C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0023059 (Fuscopeptin B)InChI=1S/C88H143N21O22/c1-22-25-26-27-31-35-57(110)40-63(111)99-59(24-3)87(129)109-37-32-36-62(109)80(122)101-60(38-42(4)5)79(121)96-51(17)73(115)94-49(15)71(113)93-50(16)72(114)95-52(18)75(117)103-65(43(6)7)81(123)91-41-64(112)92-48(14)74(116)104-66(44(8)9)82(124)97-53(19)76(118)105-67(45(10)11)83(125)100-58(23-2)78(120)108-70-55(21)131-88(130)61(39-56-33-29-28-30-34-56)102-84(126)68(46(12)89)107-85(127)69(47(13)90)106-77(119)54(20)98-86(70)128/h23-24,28-30,33-34,42-55,57,60-62,65-70,110H,22,25-27,31-32,35-41,89-90H2,1-21H3,(H,91,123)(H,92,112)(H,93,113)(H,94,115)(H,95,114)(H,96,121)(H,97,124)(H,98,128)(H,99,111)(H,100,125)(H,101,122)(H,102,126)(H,103,117)(H,104,116)(H,105,118)(H,106,119)(H,107,127)(H,108,120)/b58-23-,59-24+/t46-,47+,48-,49-,50-,51-,52+,53-,54-,55+,57-,60+,61+,62+,65+,66+,67-,68-,69-,70-/m1/s1 3D Structure for NP0023059 (Fuscopeptin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C88H143N21O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1847.2370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1846.07166 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R)-N-[(2E)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12R,15R,16S)-6-[(1R)-1-aminoethyl]-9-[(1S)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R)-N-[(2E)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-[({[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12R,15R,16S)-6-[(1R)-1-aminoethyl]-9-[(1S)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCC(O)CC(=O)N\C(=C\C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC1C(C)OC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(NC(=O)C(C)NC1=O)C(C)N)C(C)N | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C88H143N21O22/c1-22-25-26-27-31-35-57(110)40-63(111)99-59(24-3)87(129)109-37-32-36-62(109)80(122)101-60(38-42(4)5)79(121)96-51(17)73(115)94-49(15)71(113)93-50(16)72(114)95-52(18)75(117)103-65(43(6)7)81(123)91-41-64(112)92-48(14)74(116)104-66(44(8)9)82(124)97-53(19)76(118)105-67(45(10)11)83(125)100-58(23-2)78(120)108-70-55(21)131-88(130)61(39-56-33-29-28-30-34-56)102-84(126)68(46(12)89)107-85(127)69(47(13)90)106-77(119)54(20)98-86(70)128/h23-24,28-30,33-34,42-55,57,60-62,65-70,110H,22,25-27,31-32,35-41,89-90H2,1-21H3,(H,91,123)(H,92,112)(H,93,113)(H,94,115)(H,95,114)(H,96,121)(H,97,124)(H,98,128)(H,99,111)(H,100,125)(H,101,122)(H,102,126)(H,103,117)(H,104,116)(H,105,118)(H,106,119)(H,107,127)(H,108,120)/b58-23-,59-24+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DIHOLNUONFKUJS-VAKZLOQXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018064 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444377 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588122 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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