Showing NP-Card for Paenialvin C (NP0018073)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:40:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018073 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Paenialvin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Paenialvin C is found in Paenibacillus alvei and Paenibacillus alvei DSM 29. It was first documented in 2018 (PMID: 29760411). Based on a literature review very few articles have been published on Paenialvin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018073 (Paenialvin C)Mrv1652307042107393D 296296 0 0 0 0 999 V2000 -10.2662 -3.9172 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8667 -3.6485 1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9253 -3.4614 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 -2.4206 0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1315 -2.4698 -1.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3519 -3.5656 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9236 -4.5651 -2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1416 -4.4818 -2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1856 -5.7257 -2.8943 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8650 -5.7000 -2.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1841 -5.7142 -4.4219 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4923 -6.8560 -4.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 -1.1238 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.0130 -1.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5582 -0.1029 -1.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2348 1.1928 -2.2634 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1406 1.3359 -3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1197 1.8993 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4833 1.3724 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0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 116122 1 0 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 68127 1 0 0 0 0 127128 1 0 0 0 0 127129 1 0 0 0 0 37130 1 0 0 0 0 130131 1 0 0 0 0 130132 1 0 0 0 0 125 89 1 0 0 0 0 1133 1 0 0 0 0 1134 1 0 0 0 0 1135 1 0 0 0 0 2136 1 1 0 0 0 3137 1 0 0 0 0 3138 1 0 0 0 0 3139 1 0 0 0 0 4140 1 0 0 0 0 4141 1 0 0 0 0 5142 1 6 0 0 0 6143 1 0 0 0 0 9144 1 6 0 0 0 10145 1 0 0 0 0 11146 1 0 0 0 0 11147 1 0 0 0 0 12148 1 0 0 0 0 15149 1 0 0 0 0 16150 1 1 0 0 0 17151 1 0 0 0 0 17152 1 0 0 0 0 17153 1 0 0 0 0 20154 1 0 0 0 0 21155 1 1 0 0 0 22156 1 0 0 0 0 22157 1 0 0 0 0 23158 1 6 0 0 0 24159 1 0 0 0 0 24160 1 0 0 0 0 24161 1 0 0 0 0 25162 1 0 0 0 0 25163 1 0 0 0 0 25164 1 0 0 0 0 28165 1 0 0 0 0 29166 1 1 0 0 0 30167 1 0 0 0 0 30168 1 0 0 0 0 31169 1 1 0 0 0 32170 1 0 0 0 0 32171 1 0 0 0 0 32172 1 0 0 0 0 33173 1 0 0 0 0 33174 1 0 0 0 0 33175 1 0 0 0 0 36176 1 0 0 0 0 37177 1 6 0 0 0 40178 1 0 0 0 0 41179 1 1 0 0 0 42180 1 0 0 0 0 42181 1 0 0 0 0 43182 1 0 0 0 0 43183 1 0 0 0 0 44184 1 0 0 0 0 44185 1 0 0 0 0 45186 1 0 0 0 0 47187 1 0 0 0 0 48188 1 0 0 0 0 48189 1 0 0 0 0 51190 1 0 0 0 0 52191 1 6 0 0 0 53192 1 0 0 0 0 53193 1 0 0 0 0 54194 1 1 0 0 0 55195 1 0 0 0 0 55196 1 0 0 0 0 55197 1 0 0 0 0 56198 1 0 0 0 0 56199 1 0 0 0 0 56200 1 0 0 0 0 59201 1 0 0 0 0 60202 1 6 0 0 0 61203 1 0 0 0 0 61204 1 0 0 0 0 62205 1 1 0 0 0 63206 1 0 0 0 0 63207 1 0 0 0 0 63208 1 0 0 0 0 64209 1 0 0 0 0 64210 1 0 0 0 0 64211 1 0 0 0 0 67212 1 0 0 0 0 68213 1 1 0 0 0 71214 1 0 0 0 0 72215 1 1 0 0 0 73216 1 0 0 0 0 73217 1 0 0 0 0 74218 1 0 0 0 0 74219 1 0 0 0 0 75220 1 0 0 0 0 75221 1 0 0 0 0 76222 1 0 0 0 0 76223 1 0 0 0 0 77224 1 0 0 0 0 77225 1 0 0 0 0 80226 1 0 0 0 0 81227 1 1 0 0 0 82228 1 0 0 0 0 82229 1 0 0 0 0 83230 1 6 0 0 0 84231 1 0 0 0 0 84232 1 0 0 0 0 84233 1 0 0 0 0 85234 1 0 0 0 0 85235 1 0 0 0 0 85236 1 0 0 0 0 88237 1 0 0 0 0 89238 1 1 0 0 0 92239 1 0 0 0 0 93240 1 6 0 0 0 94241 1 0 0 0 0 94242 1 0 0 0 0 95243 1 6 0 0 0 96244 1 0 0 0 0 96245 1 0 0 0 0 96246 1 0 0 0 0 97247 1 0 0 0 0 97248 1 0 0 0 0 97249 1 0 0 0 0 100250 1 0 0 0 0 101251 1 1 0 0 0 102252 1 0 0 0 0 102253 1 0 0 0 0 103254 1 0 0 0 0 106255 1 0 0 0 0 107256 1 6 0 0 0 108257 1 0 0 0 0 108258 1 0 0 0 0 109259 1 0 0 0 0 109260 1 0 0 0 0 110261 1 0 0 0 0 110262 1 0 0 0 0 111263 1 0 0 0 0 111264 1 0 0 0 0 112265 1 0 0 0 0 112266 1 0 0 0 0 115267 1 0 0 0 0 116268 1 1 0 0 0 117269 1 0 0 0 0 117270 1 0 0 0 0 118271 1 0 0 0 0 118272 1 0 0 0 0 119273 1 0 0 0 0 119274 1 0 0 0 0 120275 1 0 0 0 0 120276 1 0 0 0 0 121277 1 0 0 0 0 121278 1 0 0 0 0 125279 1 6 0 0 0 126280 1 0 0 0 0 126281 1 0 0 0 0 126282 1 0 0 0 0 127283 1 6 0 0 0 128284 1 0 0 0 0 128285 1 0 0 0 0 128286 1 0 0 0 0 129287 1 0 0 0 0 129288 1 0 0 0 0 129289 1 0 0 0 0 130290 1 6 0 0 0 131291 1 0 0 0 0 131292 1 0 0 0 0 131293 1 0 0 0 0 132294 1 0 0 0 0 132295 1 0 0 0 0 132296 1 0 0 0 0 M END > <DATABASE_ID> NP0018073 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(O[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])(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@]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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([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])N([H])[H])C([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([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])(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] > <INCHI_IDENTIFIER> InChI=1S/C89H164N22O21/c1-45(2)36-60(106-84(127)68(114)44-113)76(119)96-54(19)72(115)101-61(37-46(3)4)77(120)104-64(40-49(9)10)80(123)110-70(53(17)18)86(129)99-58(31-27-35-95-89(93)94)75(118)102-62(38-47(5)6)78(121)105-65(41-50(11)12)81(124)109-69(52(15)16)85(128)98-57(29-22-25-33-91)74(117)103-66(42-51(13)14)82(125)111-71-55(20)132-88(131)59(30-23-26-34-92)100-73(116)56(28-21-24-32-90)97-83(126)67(43-112)108-79(122)63(39-48(7)8)107-87(71)130/h45-71,112-114H,21-44,90-92H2,1-20H3,(H,96,119)(H,97,126)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,118)(H,103,117)(H,104,120)(H,105,121)(H,106,127)(H,107,130)(H,108,122)(H,109,124)(H,110,123)(H,111,125)(H4,93,94,95)/t54-,55-,56+,57+,58-,59+,60+,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+/m1/s1 > <INCHI_KEY> KEBYERZOFUUDMO-ZDRLJBJWSA-N > <FORMULA> C89H164N22O21 > <MOLECULAR_WEIGHT> 1878.424 > <EXACT_MASS> 1877.244140389 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 296 > <JCHEM_AVERAGE_POLARIZABILITY> 203.23564632321205 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-6-amino-N-[(1R)-1-{[(3S,6S,9R,12S,15S,16R)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-{2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido}pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide > <JCHEM_LOGP> -2.6639856157632917 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 4 > <JCHEM_PKA> 11.15140314942631 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.76755518294489 > <JCHEM_PKA_STRONGEST_BASIC> 12.162549693691535 > <JCHEM_POLAR_SURFACE_AREA> 692.5499999999998 > <JCHEM_REFRACTIVITY> 500.22469999999987 > <JCHEM_ROTATABLE_BOND_COUNT> 58 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-6-amino-N-[(1R)-1-{[(3S,6S,9R,12S,15S,16R)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-{2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido}pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018073 (Paenialvin C)RDKit 3D 296296 0 0 0 0 0 0 0 0999 V2000 -10.2662 -3.9172 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8667 -3.6485 1.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9253 -3.4614 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 -2.4206 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1315 -2.4698 -1.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3519 -3.5656 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9236 -4.5651 -2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1416 -4.4818 -2.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1856 -5.7257 -2.8943 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8650 -5.7000 -2.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1841 -5.7142 -4.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4923 -6.8560 -4.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 -1.1238 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.0130 -1.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5582 -0.1029 -1.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2348 1.1928 -2.2634 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1406 1.3359 -3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1197 1.8993 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4833 1.3724 -0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7986 3.2224 -2.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 4.0629 -1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4677 5.2616 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4392 4.8896 0.2292 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7820 4.1900 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0447 6.1859 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 4.4516 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 3.8757 -3.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 5.3758 -2.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 5.9292 -2.5377 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7571 7.2135 -3.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 8.3718 -2.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6906 8.1432 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 9.5003 -3.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 5.0118 -3.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 4.4570 -4.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 4.8664 -3.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1033 -3.8882 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8049 3.9153 -3.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 4.6207 -1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 3.1805 -3.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 3.2958 -1.9586 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2111 4.0251 -2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 3.3434 -3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 4.1561 -3.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8563 3.5278 -5.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 3.4025 -6.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8382 2.2886 -6.7415 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4031 4.4736 -7.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 2.1199 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 1.0096 -1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 2.2129 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 1.1723 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0845 0.8456 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 1.9003 1.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0059 2.4752 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 3.0448 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 1.2391 2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 2.1870 2.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 0.2844 3.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 0.3188 4.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4691 0.4494 5.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 0.4907 6.8944 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2497 1.6811 7.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.6847 7.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -1.0570 4.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -1.9608 4.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -1.3190 5.5624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -2.5482 5.8815 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3309 -2.5520 5.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -1.5850 6.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -3.4708 4.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -3.5361 4.6748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4929 -2.3345 5.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -2.3029 5.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 -1.1150 5.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -1.1129 5.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3788 -0.9636 4.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -3.6503 3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -3.5987 2.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -3.8053 2.6668 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -3.8350 1.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3987 -5.1992 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -5.5338 -0.7386 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4659 -4.9050 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -7.0214 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -2.6429 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -1.9230 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -2.0359 -0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -0.7739 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129288 1 0 129289 1 0 130290 1 6 131291 1 0 131292 1 0 131293 1 0 132294 1 0 132295 1 0 132296 1 0 M END PDB for NP0018073 (Paenialvin C)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 -10.266 -3.917 0.578 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.867 -3.648 1.043 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.925 -3.461 2.548 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.235 -2.421 0.464 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.132 -2.470 -1.040 0.00 0.00 C+0 HETATM 6 N UNK 0 -7.352 -3.566 -1.514 0.00 0.00 N+0 HETATM 7 C UNK 0 -7.924 -4.565 -2.357 0.00 0.00 C+0 HETATM 8 O UNK 0 -9.142 -4.482 -2.687 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.186 -5.726 -2.894 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.865 -5.700 -2.483 0.00 0.00 O+0 HETATM 11 C UNK 0 -7.184 -5.714 -4.422 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.492 -6.856 -4.817 0.00 0.00 O+0 HETATM 13 C UNK 0 -7.644 -1.124 -1.500 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.403 -1.013 -1.558 0.00 0.00 O+0 HETATM 15 N UNK 0 -8.558 -0.103 -1.833 0.00 0.00 N+0 HETATM 16 C UNK 0 -8.235 1.193 -2.263 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.141 1.336 -3.743 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.120 1.899 -1.600 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.483 1.372 -0.678 0.00 0.00 O+0 HETATM 20 N UNK 0 -6.799 3.222 -2.042 0.00 0.00 N+0 HETATM 21 C UNK 0 -5.801 4.063 -1.482 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.468 5.262 -0.879 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.439 4.890 0.229 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.782 4.190 1.372 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.045 6.186 0.763 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.676 4.452 -2.363 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.650 3.876 -3.489 0.00 0.00 O+0 HETATM 28 N UNK 0 -3.699 5.376 -2.009 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.540 5.929 -2.538 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.757 7.213 -3.269 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.312 8.372 -2.554 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.691 8.143 -1.998 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.465 9.500 -3.596 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.745 5.012 -3.466 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.362 4.457 -4.373 0.00 0.00 O+0 HETATM 36 N UNK 0 -0.375 4.866 -3.214 0.00 0.00 N+0 HETATM 37 C UNK 0 0.669 4.103 -3.888 0.00 0.00 C+0 HETATM 38 C UNK 0 1.805 3.915 -3.029 0.00 0.00 C+0 HETATM 39 O UNK 0 1.756 4.621 -1.886 0.00 0.00 O+0 HETATM 40 N UNK 0 3.010 3.180 -3.036 0.00 0.00 N+0 HETATM 41 C UNK 0 3.963 3.296 -1.959 0.00 0.00 C+0 HETATM 42 C UNK 0 5.211 4.025 -2.451 0.00 0.00 C+0 HETATM 43 C UNK 0 5.913 3.343 -3.577 0.00 0.00 C+0 HETATM 44 C UNK 0 7.130 4.156 -3.974 0.00 0.00 C+0 HETATM 45 N UNK 0 7.856 3.528 -5.064 0.00 0.00 N+0 HETATM 46 C UNK 0 7.353 3.402 -6.377 0.00 0.00 C+0 HETATM 47 N UNK 0 6.838 2.289 -6.742 0.00 0.00 N+0 HETATM 48 N UNK 0 7.403 4.474 -7.298 0.00 0.00 N+0 HETATM 49 C UNK 0 4.306 2.120 -1.172 0.00 0.00 C+0 HETATM 50 O UNK 0 3.820 1.010 -1.476 0.00 0.00 O+0 HETATM 51 N UNK 0 5.201 2.213 -0.046 0.00 0.00 N+0 HETATM 52 C UNK 0 5.638 1.172 0.796 0.00 0.00 C+0 HETATM 53 C UNK 0 7.085 0.846 0.718 0.00 0.00 C+0 HETATM 54 C UNK 0 8.068 1.900 1.048 0.00 0.00 C+0 HETATM 55 C UNK 0 8.006 2.475 2.428 0.00 0.00 C+0 HETATM 56 C UNK 0 8.134 3.045 0.075 0.00 0.00 C+0 HETATM 57 C UNK 0 5.220 1.239 2.219 0.00 0.00 C+0 HETATM 58 O UNK 0 4.455 2.187 2.618 0.00 0.00 O+0 HETATM 59 N UNK 0 5.627 0.284 3.181 0.00 0.00 N+0 HETATM 60 C UNK 0 5.194 0.319 4.591 0.00 0.00 C+0 HETATM 61 C UNK 0 6.469 0.449 5.414 0.00 0.00 C+0 HETATM 62 C UNK 0 6.135 0.491 6.894 0.00 0.00 C+0 HETATM 63 C UNK 0 5.250 1.681 7.160 0.00 0.00 C+0 HETATM 64 C UNK 0 7.412 0.685 7.689 0.00 0.00 C+0 HETATM 65 C UNK 0 4.630 -1.057 4.915 0.00 0.00 C+0 HETATM 66 O UNK 0 5.430 -1.961 4.480 0.00 0.00 O+0 HETATM 67 N UNK 0 3.434 -1.319 5.562 0.00 0.00 N+0 HETATM 68 C UNK 0 2.794 -2.548 5.882 0.00 0.00 C+0 HETATM 69 C UNK 0 1.331 -2.552 5.666 0.00 0.00 C+0 HETATM 70 O UNK 0 0.749 -1.585 6.248 0.00 0.00 O+0 HETATM 71 N UNK 0 0.605 -3.471 4.911 0.00 0.00 N+0 HETATM 72 C UNK 0 -0.819 -3.536 4.675 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.493 -2.334 5.359 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.971 -2.303 5.161 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.526 -1.115 5.983 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.056 -1.113 5.771 0.00 0.00 C+0 HETATM 77 N UNK 0 -5.379 -0.964 4.385 0.00 0.00 N+0 HETATM 78 C UNK 0 -1.154 -3.650 3.268 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.159 -3.599 2.411 0.00 0.00 O+0 HETATM 80 N UNK 0 -2.399 -3.805 2.667 0.00 0.00 N+0 HETATM 81 C UNK 0 -2.607 -3.835 1.166 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.399 -5.199 0.694 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.486 -5.534 -0.739 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.466 -4.905 -1.625 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.505 -7.021 -1.015 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.083 -2.643 0.563 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.325 -1.923 1.334 0.00 0.00 O+0 HETATM 88 N UNK 0 -2.209 -2.036 -0.711 0.00 0.00 N+0 HETATM 89 C UNK 0 -1.535 -0.774 -1.028 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.497 0.373 -1.105 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.541 0.164 -1.766 0.00 0.00 O+0 HETATM 92 N UNK 0 -2.247 1.638 -0.467 0.00 0.00 N+0 HETATM 93 C UNK 0 -1.174 1.869 0.462 0.00 0.00 C+0 HETATM 94 C UNK 0 -0.771 3.274 0.679 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.713 4.266 1.198 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.281 3.972 2.563 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.908 5.572 1.341 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.375 1.159 1.751 0.00 0.00 C+0 HETATM 99 O UNK 0 -2.643 1.028 2.003 0.00 0.00 O+0 HETATM 100 N UNK 0 -0.507 0.642 2.672 0.00 0.00 N+0 HETATM 101 C UNK 0 0.768 0.026 2.698 0.00 0.00 C+0 HETATM 102 C UNK 0 1.623 1.006 3.538 0.00 0.00 C+0 HETATM 103 O UNK 0 0.983 1.079 4.767 0.00 0.00 O+0 HETATM 104 C UNK 0 1.474 -0.309 1.452 0.00 0.00 C+0 HETATM 105 O UNK 0 1.946 0.821 0.970 0.00 0.00 O+0 HETATM 106 N UNK 0 1.744 -1.430 0.715 0.00 0.00 N+0 HETATM 107 C UNK 0 2.851 -2.373 0.558 0.00 0.00 C+0 HETATM 108 C UNK 0 3.440 -2.834 1.858 0.00 0.00 C+0 HETATM 109 C UNK 0 4.615 -3.692 1.696 0.00 0.00 C+0 HETATM 110 C UNK 0 4.543 -4.986 0.979 0.00 0.00 C+0 HETATM 111 C UNK 0 5.965 -5.652 1.007 0.00 0.00 C+0 HETATM 112 N UNK 0 5.922 -6.912 0.319 0.00 0.00 N+0 HETATM 113 C UNK 0 2.320 -3.595 -0.191 0.00 0.00 C+0 HETATM 114 O UNK 0 1.817 -4.531 0.473 0.00 0.00 O+0 HETATM 115 N UNK 0 2.352 -3.746 -1.580 0.00 0.00 N+0 HETATM 116 C UNK 0 2.193 -2.709 -2.575 0.00 0.00 C+0 HETATM 117 C UNK 0 3.176 -3.046 -3.694 0.00 0.00 C+0 HETATM 118 C UNK 0 4.547 -3.040 -3.009 0.00 0.00 C+0 HETATM 119 C UNK 0 5.650 -3.329 -3.970 0.00 0.00 C+0 HETATM 120 C UNK 0 7.013 -3.329 -3.257 0.00 0.00 C+0 HETATM 121 N UNK 0 7.282 -2.064 -2.632 0.00 0.00 N+0 HETATM 122 C UNK 0 0.837 -2.678 -3.155 0.00 0.00 C+0 HETATM 123 O UNK 0 0.746 -3.223 -4.319 0.00 0.00 O+0 HETATM 124 O UNK 0 -0.300 -2.164 -2.632 0.00 0.00 O+0 HETATM 125 C UNK 0 -0.685 -0.896 -2.248 0.00 0.00 C+0 HETATM 126 C UNK 0 0.488 0.068 -2.298 0.00 0.00 C+0 HETATM 127 C UNK 0 3.502 -3.830 5.574 0.00 0.00 C+0 HETATM 128 C UNK 0 4.822 -3.853 6.370 0.00 0.00 C+0 HETATM 129 C UNK 0 2.675 -4.983 6.171 0.00 0.00 C+0 HETATM 130 C UNK 0 0.232 3.187 -4.941 0.00 0.00 C+0 HETATM 131 C UNK 0 -0.727 2.093 -4.684 0.00 0.00 C+0 HETATM 132 C UNK 0 1.433 2.713 -5.767 0.00 0.00 C+0 HETATM 133 H UNK 0 -10.675 -3.133 -0.067 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.955 -4.149 1.428 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.242 -4.860 -0.032 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.208 -4.559 0.899 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.255 -4.362 3.090 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.954 -3.079 2.965 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.657 -2.653 2.771 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.233 -2.323 0.917 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.899 -1.570 0.729 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.170 -2.571 -1.428 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.359 -3.663 -1.256 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.633 -6.696 -2.573 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.571 -6.478 -1.957 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.585 -4.798 -4.702 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.195 -5.696 -4.831 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.322 -7.479 -4.054 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.595 -0.406 -1.721 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.170 1.837 -1.909 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.813 2.172 -4.066 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.540 0.399 -4.213 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.093 1.530 -4.035 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.381 3.583 -2.859 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.361 3.503 -0.599 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.740 5.952 -0.477 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.052 5.746 -1.683 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.248 4.278 -0.160 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.745 4.563 1.561 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.819 3.096 1.355 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.347 4.471 2.312 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.250 6.952 0.910 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.827 6.494 0.064 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.508 5.962 1.768 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.929 5.765 -0.963 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.838 6.107 -1.641 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.290 7.035 -4.241 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.720 7.544 -3.631 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.623 8.702 -1.741 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.611 8.033 -0.914 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.343 9.028 -2.227 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.123 7.234 -2.425 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.269 9.108 -4.281 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.793 10.411 -3.056 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.534 9.618 -4.155 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.011 5.426 -2.365 0.00 0.00 H+0 HETATM 177 H UNK 0 1.055 5.012 -4.604 0.00 0.00 H+0 HETATM 178 H UNK 0 3.219 2.545 -3.816 0.00 0.00 H+0 HETATM 179 H UNK 0 3.499 4.053 -1.240 0.00 0.00 H+0 HETATM 180 H UNK 0 5.921 4.202 -1.626 0.00 0.00 H+0 HETATM 181 H UNK 0 4.894 5.030 -2.817 0.00 0.00 H+0 HETATM 182 H UNK 0 5.288 3.261 -4.483 0.00 0.00 H+0 HETATM 183 H UNK 0 6.286 2.331 -3.352 0.00 0.00 H+0 HETATM 184 H UNK 0 6.879 5.174 -4.296 0.00 0.00 H+0 HETATM 185 H UNK 0 7.789 4.192 -3.083 0.00 0.00 H+0 HETATM 186 H UNK 0 8.829 3.127 -4.893 0.00 0.00 H+0 HETATM 187 H UNK 0 6.433 2.046 -7.657 0.00 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UNK 0 4.225 1.520 6.767 0.00 0.00 H+0 HETATM 208 H UNK 0 5.711 2.558 6.656 0.00 0.00 H+0 HETATM 209 H UNK 0 8.030 -0.257 7.633 0.00 0.00 H+0 HETATM 210 H UNK 0 8.028 1.521 7.302 0.00 0.00 H+0 HETATM 211 H UNK 0 7.157 0.909 8.743 0.00 0.00 H+0 HETATM 212 H UNK 0 2.893 -0.457 5.892 0.00 0.00 H+0 HETATM 213 H UNK 0 2.919 -2.552 7.057 0.00 0.00 H+0 HETATM 214 H UNK 0 1.142 -4.236 4.408 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.212 -4.384 5.269 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.086 -1.436 4.868 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.335 -2.397 6.449 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.205 -1.925 4.106 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.535 -3.165 5.465 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.127 -0.212 5.534 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.357 -1.258 7.057 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.496 -2.072 6.106 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.531 -0.286 6.325 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.322 -1.269 4.115 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.144 -0.049 3.963 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.267 -3.948 3.216 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.769 -3.678 1.120 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.467 -5.681 1.171 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.216 -5.839 1.204 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.486 -5.150 -1.097 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.714 -4.312 -1.067 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.862 -5.737 -2.100 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.879 -4.345 -2.475 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.464 -7.406 -1.131 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.950 -7.116 -2.046 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.147 -7.603 -0.351 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.799 -2.469 -1.424 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.880 -0.462 -0.196 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.887 2.404 -0.699 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.286 1.446 -0.078 0.00 0.00 H+0 HETATM 241 H UNK 0 0.116 3.229 1.388 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.273 3.663 -0.263 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.557 4.530 0.549 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.624 3.291 3.150 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.337 4.902 3.205 0.00 0.00 H+0 HETATM 246 H UNK 0 -3.343 3.632 2.521 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.253 5.755 0.468 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.535 6.406 1.645 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.214 5.356 2.192 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.878 0.730 3.710 0.00 0.00 H+0 HETATM 251 H UNK 0 0.807 -0.911 3.335 0.00 0.00 H+0 HETATM 252 H UNK 0 2.588 0.541 3.714 0.00 0.00 H+0 HETATM 253 H UNK 0 1.704 1.980 3.037 0.00 0.00 H+0 HETATM 254 H UNK 0 0.845 1.984 5.118 0.00 0.00 H+0 HETATM 255 H UNK 0 0.982 -1.726 0.010 0.00 0.00 H+0 HETATM 256 H UNK 0 3.688 -2.062 -0.061 0.00 0.00 H+0 HETATM 257 H UNK 0 3.622 -1.913 2.455 0.00 0.00 H+0 HETATM 258 H UNK 0 2.639 -3.434 2.374 0.00 0.00 H+0 HETATM 259 H UNK 0 5.471 -3.119 1.178 0.00 0.00 H+0 HETATM 260 H UNK 0 5.125 -3.922 2.701 0.00 0.00 H+0 HETATM 261 H UNK 0 4.361 -4.935 -0.111 0.00 0.00 H+0 HETATM 262 H UNK 0 3.902 -5.721 1.518 0.00 0.00 H+0 HETATM 263 H UNK 0 6.189 -5.810 2.067 0.00 0.00 H+0 HETATM 264 H UNK 0 6.607 -4.933 0.493 0.00 0.00 H+0 HETATM 265 H UNK 0 4.991 -7.010 -0.162 0.00 0.00 H+0 HETATM 266 H UNK 0 5.998 -7.728 0.965 0.00 0.00 H+0 HETATM 267 H UNK 0 2.500 -4.720 -1.942 0.00 0.00 H+0 HETATM 268 H UNK 0 2.572 -1.726 -2.229 0.00 0.00 H+0 HETATM 269 H UNK 0 3.157 -2.252 -4.459 0.00 0.00 H+0 HETATM 270 H UNK 0 2.894 -4.042 -4.071 0.00 0.00 H+0 HETATM 271 H UNK 0 4.582 -3.836 -2.217 0.00 0.00 H+0 HETATM 272 H UNK 0 4.660 -2.085 -2.453 0.00 0.00 H+0 HETATM 273 H UNK 0 5.465 -4.279 -4.472 0.00 0.00 H+0 HETATM 274 H UNK 0 5.692 -2.444 -4.667 0.00 0.00 H+0 HETATM 275 H UNK 0 7.817 -3.607 -3.954 0.00 0.00 H+0 HETATM 276 H UNK 0 7.011 -4.117 -2.466 0.00 0.00 H+0 HETATM 277 H UNK 0 7.233 -2.179 -1.586 0.00 0.00 H+0 HETATM 278 H UNK 0 6.614 -1.339 -2.933 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.363 -0.523 -3.096 0.00 0.00 H+0 HETATM 280 H UNK 0 0.154 1.122 -2.312 0.00 0.00 H+0 HETATM 281 H UNK 0 1.042 -0.107 -3.257 0.00 0.00 H+0 HETATM 282 H UNK 0 1.217 -0.034 -1.502 0.00 0.00 H+0 HETATM 283 H UNK 0 3.639 -4.066 4.523 0.00 0.00 H+0 HETATM 284 H UNK 0 4.967 -2.886 6.892 0.00 0.00 H+0 HETATM 285 H UNK 0 4.733 -4.586 7.239 0.00 0.00 H+0 HETATM 286 H UNK 0 5.657 -4.233 5.793 0.00 0.00 H+0 HETATM 287 H UNK 0 2.532 -5.813 5.472 0.00 0.00 H+0 HETATM 288 H UNK 0 1.725 -4.597 6.635 0.00 0.00 H+0 HETATM 289 H UNK 0 3.253 -5.328 7.082 0.00 0.00 H+0 HETATM 290 H UNK 0 -0.324 3.853 -5.714 0.00 0.00 H+0 HETATM 291 H UNK 0 -1.526 2.017 -5.499 0.00 0.00 H+0 HETATM 292 H UNK 0 -1.300 2.103 -3.762 0.00 0.00 H+0 HETATM 293 H UNK 0 -0.161 1.129 -4.866 0.00 0.00 H+0 HETATM 294 H UNK 0 1.143 2.589 -6.853 0.00 0.00 H+0 HETATM 295 H UNK 0 1.768 1.716 -5.463 0.00 0.00 H+0 HETATM 296 H UNK 0 2.253 3.446 -5.782 0.00 0.00 H+0 CONECT 1 2 133 134 135 CONECT 2 1 3 4 136 CONECT 3 2 137 138 139 CONECT 4 2 5 140 141 CONECT 5 4 6 13 142 CONECT 6 5 7 143 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 144 CONECT 10 9 145 CONECT 11 9 12 146 147 CONECT 12 11 148 CONECT 13 5 14 15 CONECT 14 13 CONECT 15 13 16 149 CONECT 16 15 17 18 150 CONECT 17 16 151 152 153 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 154 CONECT 21 20 22 26 155 CONECT 22 21 23 156 157 CONECT 23 22 24 25 158 CONECT 24 23 159 160 161 CONECT 25 23 162 163 164 CONECT 26 21 27 28 CONECT 27 26 CONECT 28 26 29 165 CONECT 29 28 30 34 166 CONECT 30 29 31 167 168 CONECT 31 30 32 33 169 CONECT 32 31 170 171 172 CONECT 33 31 173 174 175 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 176 CONECT 37 36 38 130 177 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 178 CONECT 41 40 42 49 179 CONECT 42 41 43 180 181 CONECT 43 42 44 182 183 CONECT 44 43 45 184 185 CONECT 45 44 46 186 CONECT 46 45 47 48 CONECT 47 46 187 CONECT 48 46 188 189 CONECT 49 41 50 51 CONECT 50 49 CONECT 51 49 52 190 CONECT 52 51 53 57 191 CONECT 53 52 54 192 193 CONECT 54 53 55 56 194 CONECT 55 54 195 196 197 CONECT 56 54 198 199 200 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 201 CONECT 60 59 61 65 202 CONECT 61 60 62 203 204 CONECT 62 61 63 64 205 CONECT 63 62 206 207 208 CONECT 64 62 209 210 211 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 212 CONECT 68 67 69 127 213 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 214 CONECT 72 71 73 78 215 CONECT 73 72 74 216 217 CONECT 74 73 75 218 219 CONECT 75 74 76 220 221 CONECT 76 75 77 222 223 CONECT 77 76 224 225 CONECT 78 72 79 80 CONECT 79 78 CONECT 80 78 81 226 CONECT 81 80 82 86 227 CONECT 82 81 83 228 229 CONECT 83 82 84 85 230 CONECT 84 83 231 232 233 CONECT 85 83 234 235 236 CONECT 86 81 87 88 CONECT 87 86 CONECT 88 86 89 237 CONECT 89 88 90 125 238 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 239 CONECT 93 92 94 98 240 CONECT 94 93 95 241 242 CONECT 95 94 96 97 243 CONECT 96 95 244 245 246 CONECT 97 95 247 248 249 CONECT 98 93 99 100 CONECT 99 98 CONECT 100 98 101 250 CONECT 101 100 102 104 251 CONECT 102 101 103 252 253 CONECT 103 102 254 CONECT 104 101 105 106 CONECT 105 104 CONECT 106 104 107 255 CONECT 107 106 108 113 256 CONECT 108 107 109 257 258 CONECT 109 108 110 259 260 CONECT 110 109 111 261 262 CONECT 111 110 112 263 264 CONECT 112 111 265 266 CONECT 113 107 114 115 CONECT 114 113 CONECT 115 113 116 267 CONECT 116 115 117 122 268 CONECT 117 116 118 269 270 CONECT 118 117 119 271 272 CONECT 119 118 120 273 274 CONECT 120 119 121 275 276 CONECT 121 120 277 278 CONECT 122 116 123 124 CONECT 123 122 CONECT 124 122 125 CONECT 125 124 126 89 279 CONECT 126 125 280 281 282 CONECT 127 68 128 129 283 CONECT 128 127 284 285 286 CONECT 129 127 287 288 289 CONECT 130 37 131 132 290 CONECT 131 130 291 292 293 CONECT 132 130 294 295 296 CONECT 133 1 CONECT 134 1 CONECT 135 1 CONECT 136 2 CONECT 137 3 CONECT 138 3 CONECT 139 3 CONECT 140 4 CONECT 141 4 CONECT 142 5 CONECT 143 6 CONECT 144 9 CONECT 145 10 CONECT 146 11 CONECT 147 11 CONECT 148 12 CONECT 149 15 CONECT 150 16 CONECT 151 17 CONECT 152 17 CONECT 153 17 CONECT 154 20 CONECT 155 21 CONECT 156 22 CONECT 157 22 CONECT 158 23 CONECT 159 24 CONECT 160 24 CONECT 161 24 CONECT 162 25 CONECT 163 25 CONECT 164 25 CONECT 165 28 CONECT 166 29 CONECT 167 30 CONECT 168 30 CONECT 169 31 CONECT 170 32 CONECT 171 32 CONECT 172 32 CONECT 173 33 CONECT 174 33 CONECT 175 33 CONECT 176 36 CONECT 177 37 CONECT 178 40 CONECT 179 41 CONECT 180 42 CONECT 181 42 CONECT 182 43 CONECT 183 43 CONECT 184 44 CONECT 185 44 CONECT 186 45 CONECT 187 47 CONECT 188 48 CONECT 189 48 CONECT 190 51 CONECT 191 52 CONECT 192 53 CONECT 193 53 CONECT 194 54 CONECT 195 55 CONECT 196 55 CONECT 197 55 CONECT 198 56 CONECT 199 56 CONECT 200 56 CONECT 201 59 CONECT 202 60 CONECT 203 61 CONECT 204 61 CONECT 205 62 CONECT 206 63 CONECT 207 63 CONECT 208 63 CONECT 209 64 CONECT 210 64 CONECT 211 64 CONECT 212 67 CONECT 213 68 CONECT 214 71 CONECT 215 72 CONECT 216 73 CONECT 217 73 CONECT 218 74 CONECT 219 74 CONECT 220 75 CONECT 221 75 CONECT 222 76 CONECT 223 76 CONECT 224 77 CONECT 225 77 CONECT 226 80 CONECT 227 81 CONECT 228 82 CONECT 229 82 CONECT 230 83 CONECT 231 84 CONECT 232 84 CONECT 233 84 CONECT 234 85 CONECT 235 85 CONECT 236 85 CONECT 237 88 CONECT 238 89 CONECT 239 92 CONECT 240 93 CONECT 241 94 CONECT 242 94 CONECT 243 95 CONECT 244 96 CONECT 245 96 CONECT 246 96 CONECT 247 97 CONECT 248 97 CONECT 249 97 CONECT 250 100 CONECT 251 101 CONECT 252 102 CONECT 253 102 CONECT 254 103 CONECT 255 106 CONECT 256 107 CONECT 257 108 CONECT 258 108 CONECT 259 109 CONECT 260 109 CONECT 261 110 CONECT 262 110 CONECT 263 111 CONECT 264 111 CONECT 265 112 CONECT 266 112 CONECT 267 115 CONECT 268 116 CONECT 269 117 CONECT 270 117 CONECT 271 118 CONECT 272 118 CONECT 273 119 CONECT 274 119 CONECT 275 120 CONECT 276 120 CONECT 277 121 CONECT 278 121 CONECT 279 125 CONECT 280 126 CONECT 281 126 CONECT 282 126 CONECT 283 127 CONECT 284 128 CONECT 285 128 CONECT 286 128 CONECT 287 129 CONECT 288 129 CONECT 289 129 CONECT 290 130 CONECT 291 131 CONECT 292 131 CONECT 293 131 CONECT 294 132 CONECT 295 132 CONECT 296 132 MASTER 0 0 0 0 0 0 0 0 296 0 592 0 END SMILES for NP0018073 (Paenialvin C)[H]OC([H])([H])[C@@]([H])(O[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])(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@]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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([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])N([H])[H])C([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([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])(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] INCHI for NP0018073 (Paenialvin C)InChI=1S/C89H164N22O21/c1-45(2)36-60(106-84(127)68(114)44-113)76(119)96-54(19)72(115)101-61(37-46(3)4)77(120)104-64(40-49(9)10)80(123)110-70(53(17)18)86(129)99-58(31-27-35-95-89(93)94)75(118)102-62(38-47(5)6)78(121)105-65(41-50(11)12)81(124)109-69(52(15)16)85(128)98-57(29-22-25-33-91)74(117)103-66(42-51(13)14)82(125)111-71-55(20)132-88(131)59(30-23-26-34-92)100-73(116)56(28-21-24-32-90)97-83(126)67(43-112)108-79(122)63(39-48(7)8)107-87(71)130/h45-71,112-114H,21-44,90-92H2,1-20H3,(H,96,119)(H,97,126)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,118)(H,103,117)(H,104,120)(H,105,121)(H,106,127)(H,107,130)(H,108,122)(H,109,124)(H,110,123)(H,111,125)(H4,93,94,95)/t54-,55-,56+,57+,58-,59+,60+,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+/m1/s1 3D Structure for NP0018073 (Paenialvin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C89H164N22O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1878.4240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1877.24414 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-6-amino-N-[(1R)-1-{[(3S,6S,9R,12S,15S,16R)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-{2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido}pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-6-amino-N-[(1R)-1-{[(3S,6S,9R,12S,15S,16R)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-5-carbamimidamido-2-{2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido}pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(NC(=O)[C@@H](C)NC(=O)C(CC(C)C)NC(=O)C(O)CO)C(=O)NC(CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@H](C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@H]1C(C)OC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)[C@@H](CO)NC(=O)C(CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C89H164N22O21/c1-45(2)36-60(106-84(127)68(114)44-113)76(119)96-54(19)72(115)101-61(37-46(3)4)77(120)104-64(40-49(9)10)80(123)110-70(53(17)18)86(129)99-58(31-27-35-95-89(93)94)75(118)102-62(38-47(5)6)78(121)105-65(41-50(11)12)81(124)109-69(52(15)16)85(128)98-57(29-22-25-33-91)74(117)103-66(42-51(13)14)82(125)111-71-55(20)132-88(131)59(30-23-26-34-92)100-73(116)56(28-21-24-32-90)97-83(126)67(43-112)108-79(122)63(39-48(7)8)107-87(71)130/h45-71,112-114H,21-44,90-92H2,1-20H3,(H,96,119)(H,97,126)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,118)(H,103,117)(H,104,120)(H,105,121)(H,106,127)(H,107,130)(H,108,122)(H,109,124)(H,110,123)(H,111,125)(H4,93,94,95)/t54-,55?,56?,57?,58-,59?,60?,61?,62?,63?,64?,65?,66?,67-,68?,69-,70-,71+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KEBYERZOFUUDMO-ZDRLJBJWSA-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 | NPA021782 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445626 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589554 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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