Showing NP-Card for Paenialvin B (NP0018072)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:40:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018072 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Paenialvin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Paenialvin B 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 B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018072 (Paenialvin B)Mrv1652307042107393D 298298 0 0 0 0 999 V2000 -3.9336 5.3839 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 4.3340 2.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7163 4.5185 3.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0685 5.8973 3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 3.4231 3.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2566 3.8815 4.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.8514 5.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 1.8622 5.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.9427 7.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2981 3.8191 6.6352 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2457 3.9332 7.7926 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3978 4.8076 7.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 4.6672 8.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 1.5132 7.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.4311 7.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 0.5971 7.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.0093 7.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6851 -1.2266 7.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6474 -0.5641 8.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5128 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B)Mrv1652307042107393D 298298 0 0 0 0 999 V2000 -3.9336 5.3839 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 4.3340 2.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7163 4.5185 3.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0685 5.8973 3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 3.4231 3.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2566 3.8815 4.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.8514 5.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 1.8622 5.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.9427 7.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2981 3.8191 6.6352 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2457 3.9332 7.7926 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3978 4.8076 7.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 4.6672 8.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 1.5132 7.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.4311 7.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 0.5971 7.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.0093 7.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6851 -1.2266 7.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6474 -0.5641 8.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5128 -0.9164 9.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 97102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 110116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 119125 1 0 0 0 0 125126 2 0 0 0 0 125127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 72130 1 0 0 0 0 130131 1 0 0 0 0 130132 1 0 0 0 0 128 93 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 0 0 0 0 2137 1 0 0 0 0 3138 1 1 0 0 0 4139 1 0 0 0 0 4140 1 0 0 0 0 4141 1 0 0 0 0 5142 1 1 0 0 0 6143 1 0 0 0 0 9144 1 1 0 0 0 10145 1 0 0 0 0 10146 1 0 0 0 0 11147 1 1 0 0 0 12148 1 0 0 0 0 12149 1 0 0 0 0 12150 1 0 0 0 0 13151 1 0 0 0 0 13152 1 0 0 0 0 13153 1 0 0 0 0 14154 1 0 0 0 0 17155 1 1 0 0 0 18156 1 0 0 0 0 18157 1 0 0 0 0 19158 1 1 0 0 0 20159 1 0 0 0 0 20160 1 0 0 0 0 20161 1 0 0 0 0 21162 1 0 0 0 0 21163 1 0 0 0 0 21164 1 0 0 0 0 22165 1 0 0 0 0 25166 1 1 0 0 0 26167 1 0 0 0 0 26168 1 0 0 0 0 26169 1 0 0 0 0 27170 1 0 0 0 0 30171 1 6 0 0 0 31172 1 0 0 0 0 31173 1 0 0 0 0 32174 1 6 0 0 0 33175 1 0 0 0 0 33176 1 0 0 0 0 33177 1 0 0 0 0 34178 1 0 0 0 0 34179 1 0 0 0 0 34180 1 0 0 0 0 35181 1 0 0 0 0 38182 1 1 0 0 0 39183 1 0 0 0 0 40184 1 0 0 0 0 40185 1 0 0 0 0 41186 1 0 0 0 0 44187 1 0 0 0 0 45188 1 6 0 0 0 46189 1 0 0 0 0 46190 1 0 0 0 0 47191 1 0 0 0 0 47192 1 0 0 0 0 48193 1 0 0 0 0 48194 1 0 0 0 0 49195 1 0 0 0 0 51196 1 0 0 0 0 52197 1 0 0 0 0 52198 1 0 0 0 0 55199 1 0 0 0 0 56200 1 6 0 0 0 57201 1 0 0 0 0 57202 1 0 0 0 0 58203 1 6 0 0 0 59204 1 0 0 0 0 59205 1 0 0 0 0 59206 1 0 0 0 0 60207 1 0 0 0 0 60208 1 0 0 0 0 60209 1 0 0 0 0 63210 1 0 0 0 0 64211 1 6 0 0 0 65212 1 0 0 0 0 65213 1 0 0 0 0 66214 1 6 0 0 0 67215 1 0 0 0 0 67216 1 0 0 0 0 67217 1 0 0 0 0 68218 1 0 0 0 0 68219 1 0 0 0 0 68220 1 0 0 0 0 71221 1 0 0 0 0 72222 1 6 0 0 0 75223 1 0 0 0 0 76224 1 1 0 0 0 77225 1 0 0 0 0 77226 1 0 0 0 0 78227 1 0 0 0 0 78228 1 0 0 0 0 79229 1 0 0 0 0 79230 1 0 0 0 0 80231 1 0 0 0 0 80232 1 0 0 0 0 81233 1 0 0 0 0 81234 1 0 0 0 0 84235 1 0 0 0 0 85236 1 1 0 0 0 86237 1 0 0 0 0 86238 1 0 0 0 0 87239 1 1 0 0 0 88240 1 0 0 0 0 88241 1 0 0 0 0 88242 1 0 0 0 0 89243 1 0 0 0 0 89244 1 0 0 0 0 89245 1 0 0 0 0 92246 1 0 0 0 0 93247 1 1 0 0 0 96248 1 0 0 0 0 97249 1 1 0 0 0 98250 1 0 0 0 0 98251 1 0 0 0 0 99252 1 1 0 0 0 100253 1 0 0 0 0 100254 1 0 0 0 0 100255 1 0 0 0 0 101256 1 0 0 0 0 101257 1 0 0 0 0 101258 1 0 0 0 0 104259 1 0 0 0 0 105260 1 1 0 0 0 106261 1 0 0 0 0 106262 1 0 0 0 0 106263 1 0 0 0 0 109264 1 0 0 0 0 110265 1 1 0 0 0 111266 1 0 0 0 0 111267 1 0 0 0 0 112268 1 0 0 0 0 112269 1 0 0 0 0 113270 1 0 0 0 0 113271 1 0 0 0 0 114272 1 0 0 0 0 114273 1 0 0 0 0 115274 1 0 0 0 0 115275 1 0 0 0 0 118276 1 0 0 0 0 119277 1 6 0 0 0 120278 1 0 0 0 0 120279 1 0 0 0 0 121280 1 0 0 0 0 121281 1 0 0 0 0 122282 1 0 0 0 0 122283 1 0 0 0 0 123284 1 0 0 0 0 123285 1 0 0 0 0 124286 1 0 0 0 0 124287 1 0 0 0 0 128288 1 6 0 0 0 129289 1 0 0 0 0 129290 1 0 0 0 0 129291 1 0 0 0 0 130292 1 1 0 0 0 131293 1 0 0 0 0 131294 1 0 0 0 0 131295 1 0 0 0 0 132296 1 0 0 0 0 132297 1 0 0 0 0 132298 1 0 0 0 0 M END > <DATABASE_ID> NP0018072 > <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])[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])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/C90H166N22O20/c1-22-54(18)71(111-83(125)67(43-51(12)13)107-80(122)64(40-48(6)7)103-74(116)56(20)98-78(120)62(38-46(2)3)108-85(127)69(114)45-113)87(129)101-60(33-29-37-96-90(94)95)77(119)104-65(41-49(8)9)81(123)106-66(42-50(10)11)82(124)110-70(53(16)17)86(128)100-59(31-24-27-35-92)76(118)105-68(44-52(14)15)84(126)112-72-57(21)132-89(131)61(32-25-28-36-93)102-75(117)58(30-23-26-34-91)99-73(115)55(19)97-79(121)63(39-47(4)5)109-88(72)130/h46-72,113-114H,22-45,91-93H2,1-21H3,(H,97,121)(H,98,120)(H,99,115)(H,100,128)(H,101,129)(H,102,117)(H,103,116)(H,104,119)(H,105,118)(H,106,123)(H,107,122)(H,108,127)(H,109,130)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54-,55+,56+,57-,58-,59-,60+,61-,62-,63+,64-,65+,66-,67-,68+,69+,70+,71-,72-/m0/s1 > <INCHI_KEY> NGHWISNXEIEDJE-GZEKDRQBSA-N > <FORMULA> C90H166N22O20 > <MOLECULAR_WEIGHT> 1876.452 > <EXACT_MASS> 1875.264875833 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 298 > <JCHEM_AVERAGE_POLARIZABILITY> 204.85321673576925 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-amino-N-[(1R)-1-{[(3S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9,16-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide > <JCHEM_LOGP> -1.1766011250096098 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 4 > <JCHEM_PKA> 11.177560182646966 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.844504935467764 > <JCHEM_PKA_STRONGEST_BASIC> 12.085177614094453 > <JCHEM_POLAR_SURFACE_AREA> 672.3199999999998 > <JCHEM_REFRACTIVITY> 503.2819999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 58 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 6-amino-N-[(1R)-1-{[(3S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9,16-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018072 (Paenialvin B)RDKit 3D 298298 0 0 0 0 0 0 0 0999 V2000 -3.9336 5.3839 3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 4.3340 2.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 4.5185 3.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0685 5.8973 3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 3.4231 3.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2566 3.8815 4.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.8514 5.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 1.8622 5.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 2.9427 7.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2981 3.8191 6.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 3.9332 7.7926 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3978 4.8076 7.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 4.6672 8.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 1.5132 7.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 0.4311 7.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 0.5971 7.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.0093 7.3652 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6851 -1.2266 7.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.5641 8.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5128 -0.9164 9.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 -1.1242 7.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -1.7193 6.5412 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -3.0937 6.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -3.9178 6.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 -3.6378 5.3519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7791 -2.8744 4.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -5.0287 5.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -5.6530 3.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -4.9737 3.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -7.1111 3.7687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0704 -7.9103 5.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -9.3579 4.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8397 -10.2433 5.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 -9.5598 3.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -7.6859 2.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -8.4243 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -8.4671 2.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -9.0777 0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0769 -8.8951 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 -8.8327 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -9.8688 -1.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 3.1708 2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 4.0959 2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 1.8675 1.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 1.3344 0.8431 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2134 -0.1528 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -0.0910 2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -1.1509 2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -2.4903 2.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -3.2924 3.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -4.4072 4.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -2.8242 3.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 1.9124 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 2.5653 1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 1.5296 -0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 1.4643 -1.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1528 1.8810 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 3.2594 -0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4638 4.2627 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 3.0840 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 2.4822 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 3.6755 -2.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.1154 -3.8456 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 2.9518 -4.9774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6551 2.1426 -6.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 2.8620 -7.2698 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1851 3.5798 -8.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 3.6234 -7.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 4.2832 -4.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 5.1553 -5.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 4.5598 -3.7933 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 5.7838 -3.7413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0565 5.2634 -2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 4.7769 -1.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 5.1901 -3.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 4.6333 -1.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9219 5.5471 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 6.9691 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 7.6762 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 7.8736 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 8.6568 -2.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 3.9242 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 4.0563 -2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 2.7377 -0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 1.8202 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9751 1.3194 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 0.6350 1.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6632 -0.5780 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1556 1.6920 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 0.7720 -1.5039 C 0 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1 0 122283 1 0 123284 1 0 123285 1 0 124286 1 0 124287 1 0 128288 1 6 129289 1 0 129290 1 0 129291 1 0 130292 1 1 131293 1 0 131294 1 0 131295 1 0 132296 1 0 132297 1 0 132298 1 0 M END PDB for NP0018072 (Paenialvin 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 -3.934 5.384 3.022 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.877 4.334 2.785 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.716 4.519 3.711 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.069 5.897 3.547 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.712 3.423 3.710 0.00 0.00 C+0 HETATM 6 N UNK 0 0.257 3.882 4.804 0.00 0.00 N+0 HETATM 7 C UNK 0 0.260 2.851 5.781 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.478 1.862 5.686 0.00 0.00 O+0 HETATM 9 C UNK 0 1.149 2.943 7.006 0.00 0.00 C+0 HETATM 10 C UNK 0 2.298 3.819 6.635 0.00 0.00 C+0 HETATM 11 C UNK 0 3.246 3.933 7.793 0.00 0.00 C+0 HETATM 12 C UNK 0 4.398 4.808 7.314 0.00 0.00 C+0 HETATM 13 C UNK 0 2.508 4.667 8.916 0.00 0.00 C+0 HETATM 14 N UNK 0 1.591 1.513 7.036 0.00 0.00 N+0 HETATM 15 C UNK 0 0.877 0.431 7.351 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.429 0.597 7.660 0.00 0.00 O+0 HETATM 17 C UNK 0 1.238 -1.009 7.365 0.00 0.00 C+0 HETATM 18 C UNK 0 2.685 -1.227 7.062 0.00 0.00 C+0 HETATM 19 C UNK 0 3.647 -0.564 8.002 0.00 0.00 C+0 HETATM 20 C UNK 0 3.513 -0.916 9.454 0.00 0.00 C+0 HETATM 21 C UNK 0 5.070 -1.124 7.603 0.00 0.00 C+0 HETATM 22 N UNK 0 0.314 -1.719 6.541 0.00 0.00 N+0 HETATM 23 C UNK 0 0.178 -3.094 6.288 0.00 0.00 C+0 HETATM 24 O UNK 0 0.972 -3.918 6.859 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.838 -3.638 5.352 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.779 -2.874 4.032 0.00 0.00 C+0 HETATM 27 N UNK 0 -0.737 -5.029 5.104 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.365 -5.653 3.966 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.991 -4.974 3.118 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.303 -7.111 3.769 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.070 -7.910 5.006 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.960 -9.358 4.628 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.840 -10.243 5.881 0.00 0.00 C+0 HETATM 34 C UNK 0 0.423 -9.560 3.914 0.00 0.00 C+0 HETATM 35 N UNK 0 -0.939 -7.686 2.533 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.823 -8.424 1.645 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.064 -8.467 2.051 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.436 -9.078 0.440 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.077 -8.895 0.160 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.182 -8.833 -0.830 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.811 -9.869 -1.732 0.00 0.00 O+0 HETATM 42 C UNK 0 0.089 3.171 2.511 0.00 0.00 C+0 HETATM 43 O UNK 0 0.759 4.096 2.019 0.00 0.00 O+0 HETATM 44 N UNK 0 0.138 1.867 1.939 0.00 0.00 N+0 HETATM 45 C UNK 0 0.790 1.334 0.843 0.00 0.00 C+0 HETATM 46 C UNK 0 1.213 -0.153 1.064 0.00 0.00 C+0 HETATM 47 C UNK 0 2.091 -0.091 2.261 0.00 0.00 C+0 HETATM 48 C UNK 0 3.025 -1.151 2.655 0.00 0.00 C+0 HETATM 49 N UNK 0 2.667 -2.490 2.935 0.00 0.00 N+0 HETATM 50 C UNK 0 3.615 -3.292 3.676 0.00 0.00 C+0 HETATM 51 N UNK 0 3.265 -4.407 4.164 0.00 0.00 N+0 HETATM 52 N UNK 0 4.920 -2.824 3.896 0.00 0.00 N+0 HETATM 53 C UNK 0 2.265 1.912 0.626 0.00 0.00 C+0 HETATM 54 O UNK 0 2.597 2.565 1.614 0.00 0.00 O+0 HETATM 55 N UNK 0 2.793 1.530 -0.533 0.00 0.00 N+0 HETATM 56 C UNK 0 3.934 1.464 -1.428 0.00 0.00 C+0 HETATM 57 C UNK 0 5.153 1.881 -0.545 0.00 0.00 C+0 HETATM 58 C UNK 0 5.330 3.259 -0.242 0.00 0.00 C+0 HETATM 59 C UNK 0 4.464 4.263 0.355 0.00 0.00 C+0 HETATM 60 C UNK 0 6.375 3.084 1.042 0.00 0.00 C+0 HETATM 61 C UNK 0 3.852 2.482 -2.527 0.00 0.00 C+0 HETATM 62 O UNK 0 3.997 3.676 -2.262 0.00 0.00 O+0 HETATM 63 N UNK 0 3.569 2.115 -3.846 0.00 0.00 N+0 HETATM 64 C UNK 0 3.340 2.952 -4.977 0.00 0.00 C+0 HETATM 65 C UNK 0 2.655 2.143 -6.030 0.00 0.00 C+0 HETATM 66 C UNK 0 2.186 2.862 -7.270 0.00 0.00 C+0 HETATM 67 C UNK 0 3.185 3.580 -8.075 0.00 0.00 C+0 HETATM 68 C UNK 0 0.886 3.623 -7.036 0.00 0.00 C+0 HETATM 69 C UNK 0 2.701 4.283 -4.824 0.00 0.00 C+0 HETATM 70 O UNK 0 2.955 5.155 -5.674 0.00 0.00 O+0 HETATM 71 N UNK 0 1.824 4.560 -3.793 0.00 0.00 N+0 HETATM 72 C UNK 0 1.010 5.784 -3.741 0.00 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-0.222 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.728 5.371 0.010 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.849 7.274 -1.411 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.924 7.526 -0.061 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.898 7.381 -2.997 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.477 8.761 -2.014 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.838 6.941 -1.308 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.295 8.543 -0.533 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.244 9.177 -2.972 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.579 9.349 -1.981 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.289 2.556 -0.543 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.258 2.443 -0.315 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.432 2.016 1.548 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.226 0.414 0.855 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.633 0.384 2.701 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.977 -0.587 0.109 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.556 -0.939 1.763 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.961 -1.448 1.280 0.00 0.00 H+0 HETATM 243 H UNK 0 -5.596 2.631 2.098 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.944 1.755 1.227 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.596 1.434 2.958 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.187 -0.496 -2.907 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.378 -2.277 -0.806 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.012 -2.063 -2.528 0.00 0.00 H+0 HETATM 249 H UNK 0 0.805 -0.306 -3.711 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.302 1.452 -4.865 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.141 1.226 -3.359 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.957 -0.087 -4.736 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.088 1.194 -7.251 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.629 -0.452 -7.020 0.00 0.00 H+0 HETATM 255 H UNK 0 -0.836 0.089 -6.803 0.00 0.00 H+0 HETATM 256 H UNK 0 -2.969 2.310 -4.071 0.00 0.00 H+0 HETATM 257 H UNK 0 -2.475 2.719 -5.816 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.971 1.860 -5.437 0.00 0.00 H+0 HETATM 259 H UNK 0 1.242 -1.785 -6.770 0.00 0.00 H+0 HETATM 260 H UNK 0 2.066 -2.651 -3.973 0.00 0.00 H+0 HETATM 261 H UNK 0 4.275 -2.587 -5.496 0.00 0.00 H+0 HETATM 262 H UNK 0 3.657 -1.185 -4.599 0.00 0.00 H+0 HETATM 263 H UNK 0 3.303 -1.420 -6.404 0.00 0.00 H+0 HETATM 264 H UNK 0 3.374 -5.741 -5.271 0.00 0.00 H+0 HETATM 265 H UNK 0 2.276 -6.960 -3.858 0.00 0.00 H+0 HETATM 266 H UNK 0 2.787 -5.416 -2.355 0.00 0.00 H+0 HETATM 267 H UNK 0 1.336 -4.326 -2.582 0.00 0.00 H+0 HETATM 268 H UNK 0 1.202 -7.174 -1.554 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.152 -6.017 -1.748 0.00 0.00 H+0 HETATM 270 H UNK 0 0.969 -4.533 -0.154 0.00 0.00 H+0 HETATM 271 H UNK 0 0.742 -6.193 0.492 0.00 0.00 H+0 HETATM 272 H UNK 0 3.287 -4.965 -0.644 0.00 0.00 H+0 HETATM 273 H UNK 0 3.138 -6.755 -0.318 0.00 0.00 H+0 HETATM 274 H UNK 0 4.327 -5.586 1.303 0.00 0.00 H+0 HETATM 275 H UNK 0 2.939 -6.125 2.042 0.00 0.00 H+0 HETATM 276 H UNK 0 -1.440 -7.260 -3.671 0.00 0.00 H+0 HETATM 277 H UNK 0 -1.247 -4.376 -4.499 0.00 0.00 H+0 HETATM 278 H UNK 0 -3.095 -6.592 -5.511 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.882 -5.561 -6.391 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.571 -4.809 -5.281 0.00 0.00 H+0 HETATM 281 H UNK 0 -3.433 -3.591 -6.062 0.00 0.00 H+0 HETATM 282 H UNK 0 -3.378 -4.900 -8.067 0.00 0.00 H+0 HETATM 283 H UNK 0 -4.480 -6.161 -7.345 0.00 0.00 H+0 HETATM 284 H UNK 0 -4.983 -3.114 -7.837 0.00 0.00 H+0 HETATM 285 H UNK 0 -5.642 -4.406 -8.830 0.00 0.00 H+0 HETATM 286 H UNK 0 -6.728 -5.292 -6.813 0.00 0.00 H+0 HETATM 287 H UNK 0 -6.187 -3.921 -5.951 0.00 0.00 H+0 HETATM 288 H UNK 0 -3.664 -2.096 -3.731 0.00 0.00 H+0 HETATM 289 H UNK 0 -5.980 -2.876 -3.388 0.00 0.00 H+0 HETATM 290 H UNK 0 -5.502 -3.752 -1.895 0.00 0.00 H+0 HETATM 291 H UNK 0 -5.779 -1.981 -1.921 0.00 0.00 H+0 HETATM 292 H UNK 0 1.794 6.988 -2.052 0.00 0.00 H+0 HETATM 293 H UNK 0 2.821 7.726 -4.815 0.00 0.00 H+0 HETATM 294 H UNK 0 3.856 6.827 -3.569 0.00 0.00 H+0 HETATM 295 H UNK 0 3.187 8.456 -3.268 0.00 0.00 H+0 HETATM 296 H UNK 0 1.070 8.430 -4.565 0.00 0.00 H+0 HETATM 297 H UNK 0 0.993 9.025 -2.890 0.00 0.00 H+0 HETATM 298 H UNK 0 -0.284 7.854 -3.594 0.00 0.00 H+0 CONECT 1 2 133 134 135 CONECT 2 1 3 136 137 CONECT 3 2 4 5 138 CONECT 4 3 139 140 141 CONECT 5 3 6 42 142 CONECT 6 5 7 143 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 144 CONECT 10 9 11 145 146 CONECT 11 10 12 13 147 CONECT 12 11 148 149 150 CONECT 13 11 151 152 153 CONECT 14 9 15 154 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 155 CONECT 18 17 19 156 157 CONECT 19 18 20 21 158 CONECT 20 19 159 160 161 CONECT 21 19 162 163 164 CONECT 22 17 23 165 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 166 CONECT 26 25 167 168 169 CONECT 27 25 28 170 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 171 CONECT 31 30 32 172 173 CONECT 32 31 33 34 174 CONECT 33 32 175 176 177 CONECT 34 32 178 179 180 CONECT 35 30 36 181 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 182 CONECT 39 38 183 CONECT 40 38 41 184 185 CONECT 41 40 186 CONECT 42 5 43 44 CONECT 43 42 CONECT 44 42 45 187 CONECT 45 44 46 53 188 CONECT 46 45 47 189 190 CONECT 47 46 48 191 192 CONECT 48 47 49 193 194 CONECT 49 48 50 195 CONECT 50 49 51 52 CONECT 51 50 196 CONECT 52 50 197 198 CONECT 53 45 54 55 CONECT 54 53 CONECT 55 53 56 199 CONECT 56 55 57 61 200 CONECT 57 56 58 201 202 CONECT 58 57 59 60 203 CONECT 59 58 204 205 206 CONECT 60 58 207 208 209 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 210 CONECT 64 63 65 69 211 CONECT 65 64 66 212 213 CONECT 66 65 67 68 214 CONECT 67 66 215 216 217 CONECT 68 66 218 219 220 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 221 CONECT 72 71 73 130 222 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 223 CONECT 76 75 77 82 224 CONECT 77 76 78 225 226 CONECT 78 77 79 227 228 CONECT 79 78 80 229 230 CONECT 80 79 81 231 232 CONECT 81 80 233 234 CONECT 82 76 83 84 CONECT 83 82 CONECT 84 82 85 235 CONECT 85 84 86 90 236 CONECT 86 85 87 237 238 CONECT 87 86 88 89 239 CONECT 88 87 240 241 242 CONECT 89 87 243 244 245 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 246 CONECT 93 92 94 128 247 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 248 CONECT 97 96 98 102 249 CONECT 98 97 99 250 251 CONECT 99 98 100 101 252 CONECT 100 99 253 254 255 CONECT 101 99 256 257 258 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 259 CONECT 105 104 106 107 260 CONECT 106 105 261 262 263 CONECT 107 105 108 109 CONECT 108 107 CONECT 109 107 110 264 CONECT 110 109 111 116 265 CONECT 111 110 112 266 267 CONECT 112 111 113 268 269 CONECT 113 112 114 270 271 CONECT 114 113 115 272 273 CONECT 115 114 274 275 CONECT 116 110 117 118 CONECT 117 116 CONECT 118 116 119 276 CONECT 119 118 120 125 277 CONECT 120 119 121 278 279 CONECT 121 120 122 280 281 CONECT 122 121 123 282 283 CONECT 123 122 124 284 285 CONECT 124 123 286 287 CONECT 125 119 126 127 CONECT 126 125 CONECT 127 125 128 CONECT 128 127 129 93 288 CONECT 129 128 289 290 291 CONECT 130 72 131 132 292 CONECT 131 130 293 294 295 CONECT 132 130 296 297 298 CONECT 133 1 CONECT 134 1 CONECT 135 1 CONECT 136 2 CONECT 137 2 CONECT 138 3 CONECT 139 4 CONECT 140 4 CONECT 141 4 CONECT 142 5 CONECT 143 6 CONECT 144 9 CONECT 145 10 CONECT 146 10 CONECT 147 11 CONECT 148 12 CONECT 149 12 CONECT 150 12 CONECT 151 13 CONECT 152 13 CONECT 153 13 CONECT 154 14 CONECT 155 17 CONECT 156 18 CONECT 157 18 CONECT 158 19 CONECT 159 20 CONECT 160 20 CONECT 161 20 CONECT 162 21 CONECT 163 21 CONECT 164 21 CONECT 165 22 CONECT 166 25 CONECT 167 26 CONECT 168 26 CONECT 169 26 CONECT 170 27 CONECT 171 30 CONECT 172 31 CONECT 173 31 CONECT 174 32 CONECT 175 33 CONECT 176 33 CONECT 177 33 CONECT 178 34 CONECT 179 34 CONECT 180 34 CONECT 181 35 CONECT 182 38 CONECT 183 39 CONECT 184 40 CONECT 185 40 CONECT 186 41 CONECT 187 44 CONECT 188 45 CONECT 189 46 CONECT 190 46 CONECT 191 47 CONECT 192 47 CONECT 193 48 CONECT 194 48 CONECT 195 49 CONECT 196 51 CONECT 197 52 CONECT 198 52 CONECT 199 55 CONECT 200 56 CONECT 201 57 CONECT 202 57 CONECT 203 58 CONECT 204 59 CONECT 205 59 CONECT 206 59 CONECT 207 60 CONECT 208 60 CONECT 209 60 CONECT 210 63 CONECT 211 64 CONECT 212 65 CONECT 213 65 CONECT 214 66 CONECT 215 67 CONECT 216 67 CONECT 217 67 CONECT 218 68 CONECT 219 68 CONECT 220 68 CONECT 221 71 CONECT 222 72 CONECT 223 75 CONECT 224 76 CONECT 225 77 CONECT 226 77 CONECT 227 78 CONECT 228 78 CONECT 229 79 CONECT 230 79 CONECT 231 80 CONECT 232 80 CONECT 233 81 CONECT 234 81 CONECT 235 84 CONECT 236 85 CONECT 237 86 CONECT 238 86 CONECT 239 87 CONECT 240 88 CONECT 241 88 CONECT 242 88 CONECT 243 89 CONECT 244 89 CONECT 245 89 CONECT 246 92 CONECT 247 93 CONECT 248 96 CONECT 249 97 CONECT 250 98 CONECT 251 98 CONECT 252 99 CONECT 253 100 CONECT 254 100 CONECT 255 100 CONECT 256 101 CONECT 257 101 CONECT 258 101 CONECT 259 104 CONECT 260 105 CONECT 261 106 CONECT 262 106 CONECT 263 106 CONECT 264 109 CONECT 265 110 CONECT 266 111 CONECT 267 111 CONECT 268 112 CONECT 269 112 CONECT 270 113 CONECT 271 113 CONECT 272 114 CONECT 273 114 CONECT 274 115 CONECT 275 115 CONECT 276 118 CONECT 277 119 CONECT 278 120 CONECT 279 120 CONECT 280 121 CONECT 281 121 CONECT 282 122 CONECT 283 122 CONECT 284 123 CONECT 285 123 CONECT 286 124 CONECT 287 124 CONECT 288 128 CONECT 289 129 CONECT 290 129 CONECT 291 129 CONECT 292 130 CONECT 293 131 CONECT 294 131 CONECT 295 131 CONECT 296 132 CONECT 297 132 CONECT 298 132 MASTER 0 0 0 0 0 0 0 0 298 0 596 0 END SMILES for NP0018072 (Paenialvin B)[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])[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])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 NP0018072 (Paenialvin B)InChI=1S/C90H166N22O20/c1-22-54(18)71(111-83(125)67(43-51(12)13)107-80(122)64(40-48(6)7)103-74(116)56(20)98-78(120)62(38-46(2)3)108-85(127)69(114)45-113)87(129)101-60(33-29-37-96-90(94)95)77(119)104-65(41-49(8)9)81(123)106-66(42-50(10)11)82(124)110-70(53(16)17)86(128)100-59(31-24-27-35-92)76(118)105-68(44-52(14)15)84(126)112-72-57(21)132-89(131)61(32-25-28-36-93)102-75(117)58(30-23-26-34-91)99-73(115)55(19)97-79(121)63(39-47(4)5)109-88(72)130/h46-72,113-114H,22-45,91-93H2,1-21H3,(H,97,121)(H,98,120)(H,99,115)(H,100,128)(H,101,129)(H,102,117)(H,103,116)(H,104,119)(H,105,118)(H,106,123)(H,107,122)(H,108,127)(H,109,130)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54-,55+,56+,57-,58-,59-,60+,61-,62-,63+,64-,65+,66-,67-,68+,69+,70+,71-,72-/m0/s1 3D Structure for NP0018072 (Paenialvin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C90H166N22O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1876.4520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1875.26488 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-amino-N-[(1R)-1-{[(3S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9,16-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-amino-N-[(1R)-1-{[(3S,9R,12R,15S,16S)-3,6-bis(4-aminobutyl)-9,16-dimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{2-[(2R)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)[C@H](NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)C(CC(C)C)NC(=O)C(O)CO)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](C)NC(=O)C(CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H166N22O20/c1-22-54(18)71(111-83(125)67(43-51(12)13)107-80(122)64(40-48(6)7)103-74(116)56(20)98-78(120)62(38-46(2)3)108-85(127)69(114)45-113)87(129)101-60(33-29-37-96-90(94)95)77(119)104-65(41-49(8)9)81(123)106-66(42-50(10)11)82(124)110-70(53(16)17)86(128)100-59(31-24-27-35-92)76(118)105-68(44-52(14)15)84(126)112-72-57(21)132-89(131)61(32-25-28-36-93)102-75(117)58(30-23-26-34-91)99-73(115)55(19)97-79(121)63(39-47(4)5)109-88(72)130/h46-72,113-114H,22-45,91-93H2,1-21H3,(H,97,121)(H,98,120)(H,99,115)(H,100,128)(H,101,129)(H,102,117)(H,103,116)(H,104,119)(H,105,118)(H,106,123)(H,107,122)(H,108,127)(H,109,130)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56-,57?,58?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71+,72+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NGHWISNXEIEDJE-GZEKDRQBSA-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 | NPA021781 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445625 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589553 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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