Showing NP-Card for Hypelcin B-I (NP0022675)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:51:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022675 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hypelcin B-I | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hypelcin B-I is found in Trichoderma peltatum. It was first documented in 1994 (PMID: 8069957). Based on a literature review very few articles have been published on Hypelcin B-I. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022675 (Hypelcin B-I)Mrv1652307042108103D 288289 0 0 0 0 999 V2000 -2.6953 8.9100 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 8.2511 2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 7.0608 2.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 8.9440 2.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 8.3578 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1545 7.1658 2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 9.4099 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 7.9238 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 8.1278 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 7.2905 -0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 6.9589 -0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9821 7.2237 -1.7002 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9060 6.7451 -2.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6522 6.8723 -1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2006 5.6601 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 5.2883 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 4.9496 -3.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 3.7844 -3.4451 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7116 3.3745 -4.8984 C 0 0 0 0 0 0 0 0 0 0 0 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-0.4419 8.9440 2.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 8.3578 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1545 7.1658 2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 9.4099 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 7.9238 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 8.1278 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 7.2905 -0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 6.9589 -0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9821 7.2237 -1.7002 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9060 6.7451 -2.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6522 6.8723 -1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2006 5.6601 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 5.2883 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 4.9496 -3.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 3.7844 -3.4451 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7116 3.3745 -4.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 4.2159 -3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 2.6245 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 2.7597 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 1.3042 -3.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 0.0878 -2.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9501 -1.0063 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -0.3595 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.4471 -1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -1.6809 -2.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -2.0986 -1.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2465 -3.4056 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -1.1739 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -2.6966 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -2.9865 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -2.8997 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -3.4844 1.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0552 -3.2624 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -5.0555 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -3.1631 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -3.0682 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -2.9625 3.8063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.6999 5.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9981 -1.4405 5.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3279 -0.8892 6.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1499 0.4450 6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 1.2438 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0 0 0 0 57198 1 0 0 0 0 58199 1 6 0 0 0 59200 1 0 0 0 0 59201 1 0 0 0 0 59202 1 0 0 0 0 60203 1 0 0 0 0 60204 1 0 0 0 0 60205 1 0 0 0 0 63206 1 0 0 0 0 65207 1 0 0 0 0 65208 1 0 0 0 0 65209 1 0 0 0 0 66210 1 0 0 0 0 66211 1 0 0 0 0 66212 1 0 0 0 0 69213 1 0 0 0 0 70214 1 0 0 0 0 70215 1 0 0 0 0 73216 1 0 0 0 0 75217 1 0 0 0 0 75218 1 0 0 0 0 75219 1 0 0 0 0 76220 1 0 0 0 0 76221 1 0 0 0 0 76222 1 0 0 0 0 79223 1 0 0 0 0 81224 1 0 0 0 0 81225 1 0 0 0 0 81226 1 0 0 0 0 82227 1 0 0 0 0 82228 1 0 0 0 0 82229 1 0 0 0 0 86230 1 0 0 0 0 86231 1 0 0 0 0 87232 1 0 0 0 0 87233 1 0 0 0 0 88234 1 0 0 0 0 88235 1 0 0 0 0 89236 1 1 0 0 0 92237 1 0 0 0 0 93238 1 6 0 0 0 96239 1 0 0 0 0 98240 1 0 0 0 0 98241 1 0 0 0 0 98242 1 0 0 0 0 99243 1 0 0 0 0 99244 1 0 0 0 0 99245 1 0 0 0 0 102246 1 0 0 0 0 104247 1 0 0 0 0 104248 1 0 0 0 0 104249 1 0 0 0 0 105250 1 0 0 0 0 105251 1 0 0 0 0 105252 1 0 0 0 0 108253 1 0 0 0 0 109254 1 6 0 0 0 110255 1 0 0 0 0 110256 1 0 0 0 0 111257 1 0 0 0 0 111258 1 0 0 0 0 114259 1 0 0 0 0 117260 1 0 0 0 0 118261 1 6 0 0 0 119262 1 0 0 0 0 119263 1 0 0 0 0 120264 1 0 0 0 0 120265 1 0 0 0 0 122266 1 0 0 0 0 122267 1 0 0 0 0 126268 1 0 0 0 0 127269 1 1 0 0 0 128270 1 0 0 0 0 128271 1 0 0 0 0 129272 1 0 0 0 0 130273 1 0 0 0 0 130274 1 0 0 0 0 131275 1 1 0 0 0 132276 1 0 0 0 0 132277 1 0 0 0 0 132278 1 0 0 0 0 133279 1 0 0 0 0 133280 1 0 0 0 0 133281 1 0 0 0 0 134282 1 1 0 0 0 135283 1 0 0 0 0 135284 1 0 0 0 0 135285 1 0 0 0 0 136286 1 0 0 0 0 136287 1 0 0 0 0 136288 1 0 0 0 0 M END > <DATABASE_ID> NP0022675 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])[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])([H])C1([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(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C89H152N22O25/c1-45(2)41-50(44-112)94-63(120)51(33-36-57(90)114)95-64(121)52(35-38-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(47(5)6)99-67(124)55-31-29-39-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)54(42-46(3)4)98-72(129)82(13,14)103-65(122)53(34-37-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-32-30-40-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,120)(H,95,121)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118)/t48-,50-,51-,52-,53+,54-,55-,56-,61-/m0/s1 > <INCHI_KEY> NBKNEPZRLHROFK-VGPOKWSDSA-N > <FORMULA> C89H152N22O25 > <MOLECULAR_WEIGHT> 1930.324 > <EXACT_MASS> 1929.129898482 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 288 > <JCHEM_AVERAGE_POLARIZABILITY> 200.84622463320787 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S)-4-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid > <JCHEM_LOGP> -6.2473962343333325 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.407916782872519 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.094693756469877 > <JCHEM_POLAR_SURFACE_AREA> 708.1299999999999 > <JCHEM_REFRACTIVITY> 489.1000000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 52 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (4S)-4-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022675 (Hypelcin B-I)RDKit 3D 288289 0 0 0 0 0 0 0 0999 V2000 -2.6953 8.9100 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 8.2511 2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 7.0608 2.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 8.9440 2.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 8.3578 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1545 7.1658 2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 9.4099 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 7.9238 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 8.1278 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 7.2905 -0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 6.9589 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 7.2237 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 6.7451 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 6.8723 -1.8461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2006 5.6601 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 5.2883 -0.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 4.9496 -3.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 3.7844 -3.4451 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7116 3.3745 -4.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 4.2159 -3.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 2.6245 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 2.7597 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 1.3042 -3.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 0.0878 -2.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9501 -1.0063 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -0.3595 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.4471 -1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -1.6809 -2.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -2.0986 -1.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2465 -3.4056 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -1.1739 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -2.6966 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 -2.9865 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -2.8997 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -3.4844 1.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0552 -3.2624 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -5.0555 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -3.1631 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -3.0682 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -2.9625 3.8063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -2.6999 5.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9981 -1.4405 5.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.8892 6.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 0.4450 6.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 1.2438 7.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 0.8552 7.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -3.8493 5.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 -4.6571 6.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -3.8938 6.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -4.8034 6.7533 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6763 -4.6406 8.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 -6.2372 6.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -4.6802 6.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -3.7211 5.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2407 -5.3406 6.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2862 -4.8615 5.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4774 -5.6169 4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 -5.8082 3.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1737 -6.5513 3.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 -6.6565 1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 -3.3781 5.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3015 -2.7595 6.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 -2.5445 4.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2763 -1.1049 4.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6478 -0.6224 4.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3220 -0.5719 5.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8386 -0.4240 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 -1.0705 2.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0748 0.9625 2.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 1.7365 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 2.0062 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 2.7354 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 1.6237 2.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 2.0882 1.5679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9962 3.6310 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 1.6708 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 1.8072 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 1.0678 3.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 2.3814 2.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 2.1952 2.9792 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1126 3.0558 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 2.6975 4.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 0.8032 2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -0.0373 2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 0.3596 3.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 1.2316 4.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 0.3102 5.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.9766 4.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -0.9812 3.6623 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2530 -1.5610 2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -0.9233 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -2.8087 2.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -3.3894 0.8485 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6624 -3.2857 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -2.7721 1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -3.6986 -0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -3.5436 -0.7452 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4400 -4.3724 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 -4.0703 -2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 -2.1225 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -1.2707 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2624 -1.7047 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5526 -0.2926 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8027 -0.2143 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4820 0.4924 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9607 0.3368 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7309 -0.2955 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 1.6184 -1.3324 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9703 2.1737 -2.5826 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0350 3.6495 -2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 4.2860 -2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 5.7689 -2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9498 6.2550 -2.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7119 6.6138 -2.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1609 1.6198 -3.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 0.8330 -3.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4851 2.0472 -5.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8906 1.6524 -6.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7710 2.5963 -6.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 2.3847 -7.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8574 2.5476 -9.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 2.2913 -10.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0515 2.9110 -8.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5647 0.2271 -6.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -0.4518 -5.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 -0.4790 -7.6583 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4791 -1.8651 -7.8376 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5254 -2.1024 -8.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 -3.4709 -9.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6523 -2.7688 -8.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6249 -2.8187 -6.8895 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2411 -1.4750 -6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7432 -3.8162 -7.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -4.7842 0.8585 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3646 -5.6041 1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -5.4980 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 8.8045 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 10.0014 3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 8.3979 4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 9.9334 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 6.2199 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 7.3092 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 6.9790 3.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 10.3857 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 9.1276 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 9.7037 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 5.8785 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 7.5174 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 6.6214 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 8.2774 -1.9033 H 0 0 0 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HETATM 4 N UNK 0 -0.442 8.944 2.524 0.00 0.00 N+0 HETATM 5 C UNK 0 0.663 8.358 1.786 0.00 0.00 C+0 HETATM 6 C UNK 0 1.155 7.166 2.586 0.00 0.00 C+0 HETATM 7 C UNK 0 1.735 9.410 1.648 0.00 0.00 C+0 HETATM 8 C UNK 0 0.152 7.924 0.444 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.067 8.128 0.131 0.00 0.00 O+0 HETATM 10 N UNK 0 0.979 7.290 -0.510 0.00 0.00 N+0 HETATM 11 C UNK 0 2.388 6.959 -0.316 0.00 0.00 C+0 HETATM 12 C UNK 0 2.982 7.224 -1.700 0.00 0.00 C+0 HETATM 13 C UNK 0 1.906 6.745 -2.649 0.00 0.00 C+0 HETATM 14 C UNK 0 0.652 6.872 -1.846 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.201 5.660 -1.921 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.825 5.288 -0.920 0.00 0.00 O+0 HETATM 17 N UNK 0 -0.287 4.950 -3.129 0.00 0.00 N+0 HETATM 18 C UNK 0 -1.026 3.784 -3.445 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.712 3.374 -4.898 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.516 4.216 -3.537 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.921 2.624 -2.567 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.588 2.760 -1.377 0.00 0.00 O+0 HETATM 23 N UNK 0 -1.181 1.304 -3.001 0.00 0.00 N+0 HETATM 24 C UNK 0 -1.140 0.088 -2.276 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.950 -1.006 -2.872 0.00 0.00 C+0 HETATM 26 C UNK 0 0.248 -0.360 -1.992 0.00 0.00 C+0 HETATM 27 O UNK 0 1.053 0.447 -1.502 0.00 0.00 O+0 HETATM 28 N UNK 0 0.676 -1.681 -2.273 0.00 0.00 N+0 HETATM 29 C UNK 0 2.032 -2.099 -1.968 0.00 0.00 C+0 HETATM 30 C UNK 0 2.247 -3.406 -2.810 0.00 0.00 C+0 HETATM 31 C UNK 0 3.118 -1.174 -2.261 0.00 0.00 C+0 HETATM 32 C UNK 0 2.083 -2.697 -0.563 0.00 0.00 C+0 HETATM 33 O UNK 0 1.000 -2.986 -0.066 0.00 0.00 O+0 HETATM 34 N UNK 0 3.290 -2.900 0.103 0.00 0.00 N+0 HETATM 35 C UNK 0 3.577 -3.484 1.352 0.00 0.00 C+0 HETATM 36 C UNK 0 5.055 -3.262 1.665 0.00 0.00 C+0 HETATM 37 C UNK 0 3.486 -5.056 1.170 0.00 0.00 C+0 HETATM 38 C UNK 0 2.778 -3.163 2.546 0.00 0.00 C+0 HETATM 39 O UNK 0 1.537 -3.068 2.458 0.00 0.00 O+0 HETATM 40 N UNK 0 3.363 -2.962 3.806 0.00 0.00 N+0 HETATM 41 C UNK 0 2.850 -2.700 5.106 0.00 0.00 C+0 HETATM 42 C UNK 0 2.998 -1.440 5.791 0.00 0.00 C+0 HETATM 43 C UNK 0 4.328 -0.889 6.136 0.00 0.00 C+0 HETATM 44 C UNK 0 4.150 0.445 6.803 0.00 0.00 C+0 HETATM 45 N UNK 0 5.259 1.244 7.150 0.00 0.00 N+0 HETATM 46 O UNK 0 3.003 0.855 7.055 0.00 0.00 O+0 HETATM 47 C UNK 0 3.423 -3.849 5.968 0.00 0.00 C+0 HETATM 48 O UNK 0 2.653 -4.657 6.466 0.00 0.00 O+0 HETATM 49 N UNK 0 4.803 -3.894 6.088 0.00 0.00 N+0 HETATM 50 C UNK 0 5.710 -4.803 6.753 0.00 0.00 C+0 HETATM 51 C UNK 0 5.676 -4.641 8.226 0.00 0.00 C+0 HETATM 52 C UNK 0 5.139 -6.237 6.459 0.00 0.00 C+0 HETATM 53 C UNK 0 7.000 -4.680 6.111 0.00 0.00 C+0 HETATM 54 O UNK 0 7.027 -3.721 5.181 0.00 0.00 O+0 HETATM 55 N UNK 0 8.241 -5.341 6.221 0.00 0.00 N+0 HETATM 56 C UNK 0 9.286 -4.862 5.291 0.00 0.00 C+0 HETATM 57 C UNK 0 9.477 -5.617 4.071 0.00 0.00 C+0 HETATM 58 C UNK 0 8.373 -5.808 3.099 0.00 0.00 C+0 HETATM 59 C UNK 0 7.174 -6.551 3.630 0.00 0.00 C+0 HETATM 60 C UNK 0 8.952 -6.657 1.956 0.00 0.00 C+0 HETATM 61 C UNK 0 9.278 -3.378 5.251 0.00 0.00 C+0 HETATM 62 O UNK 0 9.302 -2.760 6.392 0.00 0.00 O+0 HETATM 63 N UNK 0 9.242 -2.545 4.130 0.00 0.00 N+0 HETATM 64 C UNK 0 9.276 -1.105 4.204 0.00 0.00 C+0 HETATM 65 C UNK 0 10.648 -0.622 4.613 0.00 0.00 C+0 HETATM 66 C UNK 0 8.322 -0.572 5.304 0.00 0.00 C+0 HETATM 67 C UNK 0 8.839 -0.424 2.979 0.00 0.00 C+0 HETATM 68 O UNK 0 8.245 -1.071 2.094 0.00 0.00 O+0 HETATM 69 N UNK 0 9.075 0.963 2.767 0.00 0.00 N+0 HETATM 70 C UNK 0 8.696 1.736 1.664 0.00 0.00 C+0 HETATM 71 C UNK 0 7.302 2.006 1.381 0.00 0.00 C+0 HETATM 72 O UNK 0 7.133 2.735 0.306 0.00 0.00 O+0 HETATM 73 N UNK 0 6.139 1.624 2.072 0.00 0.00 N+0 HETATM 74 C UNK 0 4.869 2.088 1.568 0.00 0.00 C+0 HETATM 75 C UNK 0 4.996 3.631 1.581 0.00 0.00 C+0 HETATM 76 C UNK 0 4.712 1.671 0.158 0.00 0.00 C+0 HETATM 77 C UNK 0 3.712 1.807 2.442 0.00 0.00 C+0 HETATM 78 O UNK 0 3.854 1.068 3.423 0.00 0.00 O+0 HETATM 79 N UNK 0 2.434 2.381 2.184 0.00 0.00 N+0 HETATM 80 C UNK 0 1.248 2.195 2.979 0.00 0.00 C+0 HETATM 81 C UNK 0 0.113 3.056 2.417 0.00 0.00 C+0 HETATM 82 C UNK 0 1.521 2.697 4.394 0.00 0.00 C+0 HETATM 83 C UNK 0 0.756 0.803 2.983 0.00 0.00 C+0 HETATM 84 O UNK 0 1.456 -0.037 2.381 0.00 0.00 O+0 HETATM 85 N UNK 0 -0.438 0.360 3.610 0.00 0.00 N+0 HETATM 86 C UNK 0 -1.343 1.232 4.314 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.055 0.310 5.321 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.177 -0.977 4.521 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.942 -0.981 3.662 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.253 -1.561 2.316 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.931 -0.923 1.311 0.00 0.00 O+0 HETATM 92 N UNK 0 -1.902 -2.809 2.167 0.00 0.00 N+0 HETATM 93 C UNK 0 -2.216 -3.389 0.849 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.662 -3.286 0.586 0.00 0.00 C+0 HETATM 95 O UNK 0 -4.375 -2.772 1.510 0.00 0.00 O+0 HETATM 96 N UNK 0 -4.298 -3.699 -0.586 0.00 0.00 N+0 HETATM 97 C UNK 0 -5.758 -3.544 -0.745 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.440 -4.372 0.307 0.00 0.00 C+0 HETATM 99 C UNK 0 -6.150 -4.070 -2.106 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.106 -2.123 -0.556 0.00 0.00 C+0 HETATM 101 O UNK 0 -5.319 -1.271 -1.055 0.00 0.00 O+0 HETATM 102 N UNK 0 -7.262 -1.705 0.155 0.00 0.00 N+0 HETATM 103 C UNK 0 -7.553 -0.293 0.319 0.00 0.00 C+0 HETATM 104 C UNK 0 -8.803 -0.214 1.219 0.00 0.00 C+0 HETATM 105 C UNK 0 -6.482 0.492 0.979 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.961 0.337 -0.954 0.00 0.00 C+0 HETATM 107 O UNK 0 -8.731 -0.296 -1.702 0.00 0.00 O+0 HETATM 108 N UNK 0 -7.504 1.618 -1.332 0.00 0.00 N+0 HETATM 109 C UNK 0 -7.970 2.174 -2.583 0.00 0.00 C+0 HETATM 110 C UNK 0 -8.035 3.650 -2.620 0.00 0.00 C+0 HETATM 111 C UNK 0 -6.676 4.286 -2.405 0.00 0.00 C+0 HETATM 112 C UNK 0 -6.807 5.769 -2.483 0.00 0.00 C+0 HETATM 113 O UNK 0 -7.950 6.255 -2.694 0.00 0.00 O+0 HETATM 114 O UNK 0 -5.712 6.614 -2.330 0.00 0.00 O+0 HETATM 115 C UNK 0 -7.161 1.620 -3.746 0.00 0.00 C+0 HETATM 116 O UNK 0 -6.285 0.833 -3.460 0.00 0.00 O+0 HETATM 117 N UNK 0 -7.485 2.047 -5.029 0.00 0.00 N+0 HETATM 118 C UNK 0 -6.891 1.652 -6.287 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.771 2.596 -6.560 0.00 0.00 C+0 HETATM 120 C UNK 0 -5.012 2.385 -7.823 0.00 0.00 C+0 HETATM 121 C UNK 0 -5.857 2.548 -9.014 0.00 0.00 C+0 HETATM 122 N UNK 0 -5.321 2.291 -10.317 0.00 0.00 N+0 HETATM 123 O UNK 0 -7.051 2.911 -8.944 0.00 0.00 O+0 HETATM 124 C UNK 0 -6.565 0.227 -6.422 0.00 0.00 C+0 HETATM 125 O UNK 0 -6.106 -0.452 -5.491 0.00 0.00 O+0 HETATM 126 N UNK 0 -6.767 -0.479 -7.658 0.00 0.00 N+0 HETATM 127 C UNK 0 -6.479 -1.865 -7.838 0.00 0.00 C+0 HETATM 128 C UNK 0 -5.525 -2.102 -8.984 0.00 0.00 C+0 HETATM 129 O UNK 0 -5.269 -3.471 -9.123 0.00 0.00 O+0 HETATM 130 C UNK 0 -7.652 -2.769 -8.017 0.00 0.00 C+0 HETATM 131 C UNK 0 -8.625 -2.819 -6.890 0.00 0.00 C+0 HETATM 132 C UNK 0 -9.241 -1.475 -6.642 0.00 0.00 C+0 HETATM 133 C UNK 0 -9.743 -3.816 -7.146 0.00 0.00 C+0 HETATM 134 C UNK 0 -1.699 -4.784 0.859 0.00 0.00 C+0 HETATM 135 C UNK 0 -2.365 -5.604 1.944 0.00 0.00 C+0 HETATM 136 C UNK 0 -1.758 -5.498 -0.449 0.00 0.00 C+0 HETATM 137 H UNK 0 -3.674 8.805 3.052 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.531 10.001 3.734 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.836 8.398 4.571 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.352 9.933 2.826 0.00 0.00 H+0 HETATM 141 H UNK 0 1.118 6.220 2.012 0.00 0.00 H+0 HETATM 142 H UNK 0 2.171 7.309 2.997 0.00 0.00 H+0 HETATM 143 H UNK 0 0.501 6.979 3.481 0.00 0.00 H+0 HETATM 144 H UNK 0 1.439 10.386 2.135 0.00 0.00 H+0 HETATM 145 H UNK 0 2.676 9.128 2.199 0.00 0.00 H+0 HETATM 146 H UNK 0 1.938 9.704 0.594 0.00 0.00 H+0 HETATM 147 H UNK 0 2.518 5.878 -0.087 0.00 0.00 H+0 HETATM 148 H UNK 0 2.884 7.517 0.470 0.00 0.00 H+0 HETATM 149 H UNK 0 3.871 6.621 -1.896 0.00 0.00 H+0 HETATM 150 H UNK 0 3.171 8.277 -1.903 0.00 0.00 H+0 HETATM 151 H UNK 0 1.866 7.329 -3.586 0.00 0.00 H+0 HETATM 152 H UNK 0 2.090 5.679 -2.962 0.00 0.00 H+0 HETATM 153 H UNK 0 0.048 7.713 -2.353 0.00 0.00 H+0 HETATM 154 H UNK 0 0.318 5.399 -3.921 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.695 4.355 -5.455 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.500 2.743 -5.331 0.00 0.00 H+0 HETATM 157 H UNK 0 0.301 2.961 -4.954 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.617 4.912 -4.405 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.174 3.338 -3.645 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.690 4.812 -2.632 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.452 1.205 -4.037 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.603 0.314 -1.238 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.928 -1.859 -2.126 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.559 -1.372 -3.839 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.010 -0.697 -3.045 0.00 0.00 H+0 HETATM 166 H UNK 0 0.038 -2.400 -2.697 0.00 0.00 H+0 HETATM 167 H UNK 0 2.510 -3.017 -3.808 0.00 0.00 H+0 HETATM 168 H UNK 0 1.367 -4.039 -2.775 0.00 0.00 H+0 HETATM 169 H UNK 0 3.143 -3.856 -2.364 0.00 0.00 H+0 HETATM 170 H UNK 0 3.954 -1.617 -2.880 0.00 0.00 H+0 HETATM 171 H UNK 0 3.623 -0.742 -1.364 0.00 0.00 H+0 HETATM 172 H UNK 0 2.804 -0.282 -2.852 0.00 0.00 H+0 HETATM 173 H UNK 0 4.145 -2.529 -0.463 0.00 0.00 H+0 HETATM 174 H UNK 0 5.647 -3.234 0.711 0.00 0.00 H+0 HETATM 175 H UNK 0 5.445 -3.986 2.375 0.00 0.00 H+0 HETATM 176 H UNK 0 5.129 -2.252 2.101 0.00 0.00 H+0 HETATM 177 H UNK 0 4.439 -5.449 0.837 0.00 0.00 H+0 HETATM 178 H UNK 0 2.745 -5.178 0.362 0.00 0.00 H+0 HETATM 179 H UNK 0 3.083 -5.499 2.084 0.00 0.00 H+0 HETATM 180 H UNK 0 4.462 -3.015 3.801 0.00 0.00 H+0 HETATM 181 H UNK 0 1.744 -2.939 5.050 0.00 0.00 H+0 HETATM 182 H UNK 0 2.455 -1.543 6.804 0.00 0.00 H+0 HETATM 183 H UNK 0 2.413 -0.594 5.330 0.00 0.00 H+0 HETATM 184 H UNK 0 4.755 -1.521 6.960 0.00 0.00 H+0 HETATM 185 H UNK 0 4.956 -0.757 5.271 0.00 0.00 H+0 HETATM 186 H UNK 0 5.200 2.265 7.310 0.00 0.00 H+0 HETATM 187 H UNK 0 6.188 0.789 7.245 0.00 0.00 H+0 HETATM 188 H UNK 0 5.356 -3.103 5.570 0.00 0.00 H+0 HETATM 189 H UNK 0 4.924 -3.916 8.606 0.00 0.00 H+0 HETATM 190 H UNK 0 6.715 -4.318 8.554 0.00 0.00 H+0 HETATM 191 H UNK 0 5.563 -5.634 8.761 0.00 0.00 H+0 HETATM 192 H UNK 0 5.917 -6.973 6.629 0.00 0.00 H+0 HETATM 193 H UNK 0 4.348 -6.371 7.214 0.00 0.00 H+0 HETATM 194 H UNK 0 4.728 -6.170 5.445 0.00 0.00 H+0 HETATM 195 H UNK 0 8.429 -6.095 6.877 0.00 0.00 H+0 HETATM 196 H UNK 0 10.241 -5.053 5.942 0.00 0.00 H+0 HETATM 197 H UNK 0 9.782 -6.678 4.388 0.00 0.00 H+0 HETATM 198 H UNK 0 10.420 -5.261 3.564 0.00 0.00 H+0 HETATM 199 H UNK 0 7.966 -4.859 2.680 0.00 0.00 H+0 HETATM 200 H UNK 0 6.929 -7.415 2.938 0.00 0.00 H+0 HETATM 201 H UNK 0 7.374 -7.033 4.595 0.00 0.00 H+0 HETATM 202 H UNK 0 6.249 -5.942 3.640 0.00 0.00 H+0 HETATM 203 H UNK 0 9.204 -7.648 2.396 0.00 0.00 H+0 HETATM 204 H UNK 0 8.207 -6.818 1.167 0.00 0.00 H+0 HETATM 205 H UNK 0 9.897 -6.207 1.613 0.00 0.00 H+0 HETATM 206 H UNK 0 9.200 -2.948 3.174 0.00 0.00 H+0 HETATM 207 H UNK 0 10.636 0.162 5.380 0.00 0.00 H+0 HETATM 208 H UNK 0 11.196 -0.176 3.731 0.00 0.00 H+0 HETATM 209 H UNK 0 11.327 -1.456 4.931 0.00 0.00 H+0 HETATM 210 H UNK 0 7.361 -1.074 5.306 0.00 0.00 H+0 HETATM 211 H UNK 0 8.893 -0.535 6.226 0.00 0.00 H+0 HETATM 212 H UNK 0 8.102 0.503 5.015 0.00 0.00 H+0 HETATM 213 H UNK 0 9.615 1.463 3.560 0.00 0.00 H+0 HETATM 214 H UNK 0 9.249 2.728 1.620 0.00 0.00 H+0 HETATM 215 H UNK 0 9.104 1.224 0.727 0.00 0.00 H+0 HETATM 216 H UNK 0 6.165 1.033 2.910 0.00 0.00 H+0 HETATM 217 H UNK 0 5.197 4.014 0.558 0.00 0.00 H+0 HETATM 218 H UNK 0 5.751 3.958 2.301 0.00 0.00 H+0 HETATM 219 H UNK 0 4.002 4.040 1.847 0.00 0.00 H+0 HETATM 220 H UNK 0 4.931 2.523 -0.558 0.00 0.00 H+0 HETATM 221 H UNK 0 5.407 0.858 -0.160 0.00 0.00 H+0 HETATM 222 H UNK 0 3.698 1.316 -0.116 0.00 0.00 H+0 HETATM 223 H UNK 0 2.328 3.007 1.326 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.382 3.664 3.192 0.00 0.00 H+0 HETATM 225 H UNK 0 0.543 3.688 1.606 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.665 2.440 1.923 0.00 0.00 H+0 HETATM 227 H UNK 0 2.574 3.076 4.421 0.00 0.00 H+0 HETATM 228 H UNK 0 1.403 1.918 5.144 0.00 0.00 H+0 HETATM 229 H UNK 0 0.902 3.567 4.671 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.124 1.682 3.633 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.910 2.064 4.848 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.380 0.136 6.174 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.038 0.702 5.618 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.103 -0.927 3.887 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.213 -1.870 5.165 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.173 -1.687 4.090 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.167 -3.339 3.025 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.714 -2.793 0.072 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.778 -4.118 -1.372 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.799 -5.275 0.526 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.465 -4.678 -0.002 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.462 -3.775 1.248 0.00 0.00 H+0 HETATM 243 H UNK 0 -5.401 -3.864 -2.887 0.00 0.00 H+0 HETATM 244 H UNK 0 -7.147 -3.670 -2.396 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.221 -5.184 -2.004 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.917 -2.394 0.560 0.00 0.00 H+0 HETATM 247 H UNK 0 -9.715 -0.418 0.657 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.610 -0.977 2.005 0.00 0.00 H+0 HETATM 249 H UNK 0 -8.769 0.765 1.739 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.173 -0.045 1.898 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.928 1.457 1.332 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.622 0.779 0.344 0.00 0.00 H+0 HETATM 253 H UNK 0 -6.842 2.191 -0.759 0.00 0.00 H+0 HETATM 254 H UNK 0 -8.992 1.735 -2.811 0.00 0.00 H+0 HETATM 255 H UNK 0 -8.458 4.005 -3.558 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.745 3.999 -1.823 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.972 3.972 -3.190 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.288 4.047 -1.398 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.391 7.180 -3.094 0.00 0.00 H+0 HETATM 260 H UNK 0 -8.289 2.777 -5.069 0.00 0.00 H+0 HETATM 261 H UNK 0 -7.720 1.866 -7.059 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.241 3.629 -6.620 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.129 2.655 -5.657 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.508 1.384 -7.814 0.00 0.00 H+0 HETATM 265 H UNK 0 -4.152 3.116 -7.862 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.448 2.775 -10.608 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.813 1.620 -10.961 0.00 0.00 H+0 HETATM 268 H UNK 0 -7.141 0.048 -8.477 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.936 -2.228 -6.911 0.00 0.00 H+0 HETATM 270 H UNK 0 -4.570 -1.528 -8.872 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.005 -1.678 -9.915 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.539 -3.694 -8.527 0.00 0.00 H+0 HETATM 273 H UNK 0 -8.150 -2.486 -8.977 0.00 0.00 H+0 HETATM 274 H UNK 0 -7.263 -3.797 -8.172 0.00 0.00 H+0 HETATM 275 H UNK 0 -8.055 -3.184 -5.990 0.00 0.00 H+0 HETATM 276 H UNK 0 -9.106 -0.742 -7.438 0.00 0.00 H+0 HETATM 277 H UNK 0 -10.361 -1.637 -6.525 0.00 0.00 H+0 HETATM 278 H UNK 0 -8.940 -1.120 -5.623 0.00 0.00 H+0 HETATM 279 H UNK 0 -9.369 -4.822 -7.419 0.00 0.00 H+0 HETATM 280 H UNK 0 -10.298 -3.932 -6.165 0.00 0.00 H+0 HETATM 281 H UNK 0 -10.479 -3.422 -7.866 0.00 0.00 H+0 HETATM 282 H UNK 0 -0.615 -4.741 1.154 0.00 0.00 H+0 HETATM 283 H UNK 0 -3.391 -5.268 2.127 0.00 0.00 H+0 HETATM 284 H UNK 0 -1.741 -5.524 2.857 0.00 0.00 H+0 HETATM 285 H UNK 0 -2.296 -6.677 1.648 0.00 0.00 H+0 HETATM 286 H UNK 0 -1.517 -4.858 -1.309 0.00 0.00 H+0 HETATM 287 H UNK 0 -0.945 -6.292 -0.431 0.00 0.00 H+0 HETATM 288 H UNK 0 -2.691 -6.097 -0.570 0.00 0.00 H+0 CONECT 1 2 137 138 139 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 140 CONECT 5 4 6 7 8 CONECT 6 5 141 142 143 CONECT 7 5 144 145 146 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 147 148 CONECT 12 11 13 149 150 CONECT 13 12 14 151 152 CONECT 14 13 15 10 153 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 154 CONECT 18 17 19 20 21 CONECT 19 18 155 156 157 CONECT 20 18 158 159 160 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 161 CONECT 24 23 25 26 162 CONECT 25 24 163 164 165 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 166 CONECT 29 28 30 31 32 CONECT 30 29 167 168 169 CONECT 31 29 170 171 172 CONECT 32 29 33 34 CONECT 33 32 CONECT 34 32 35 173 CONECT 35 34 36 37 38 CONECT 36 35 174 175 176 CONECT 37 35 177 178 179 CONECT 38 35 39 40 CONECT 39 38 CONECT 40 38 41 180 CONECT 41 40 42 47 181 CONECT 42 41 43 182 183 CONECT 43 42 44 184 185 CONECT 44 43 45 46 CONECT 45 44 186 187 CONECT 46 44 CONECT 47 41 48 49 CONECT 48 47 CONECT 49 47 50 188 CONECT 50 49 51 52 53 CONECT 51 50 189 190 191 CONECT 52 50 192 193 194 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 195 CONECT 56 55 57 61 196 CONECT 57 56 58 197 198 CONECT 58 57 59 60 199 CONECT 59 58 200 201 202 CONECT 60 58 203 204 205 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 206 CONECT 64 63 65 66 67 CONECT 65 64 207 208 209 CONECT 66 64 210 211 212 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 213 CONECT 70 69 71 214 215 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 216 CONECT 74 73 75 76 77 CONECT 75 74 217 218 219 CONECT 76 74 220 221 222 CONECT 77 74 78 79 CONECT 78 77 CONECT 79 77 80 223 CONECT 80 79 81 82 83 CONECT 81 80 224 225 226 CONECT 82 80 227 228 229 CONECT 83 80 84 85 CONECT 84 83 CONECT 85 83 86 89 CONECT 86 85 87 230 231 CONECT 87 86 88 232 233 CONECT 88 87 89 234 235 CONECT 89 88 90 85 236 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 237 CONECT 93 92 94 134 238 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 239 CONECT 97 96 98 99 100 CONECT 98 97 240 241 242 CONECT 99 97 243 244 245 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 246 CONECT 103 102 104 105 106 CONECT 104 103 247 248 249 CONECT 105 103 250 251 252 CONECT 106 103 107 108 CONECT 107 106 CONECT 108 106 109 253 CONECT 109 108 110 115 254 CONECT 110 109 111 255 256 CONECT 111 110 112 257 258 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 259 CONECT 115 109 116 117 CONECT 116 115 CONECT 117 115 118 260 CONECT 118 117 119 124 261 CONECT 119 118 120 262 263 CONECT 120 119 121 264 265 CONECT 121 120 122 123 CONECT 122 121 266 267 CONECT 123 121 CONECT 124 118 125 126 CONECT 125 124 CONECT 126 124 127 268 CONECT 127 126 128 130 269 CONECT 128 127 129 270 271 CONECT 129 128 272 CONECT 130 127 131 273 274 CONECT 131 130 132 133 275 CONECT 132 131 276 277 278 CONECT 133 131 279 280 281 CONECT 134 93 135 136 282 CONECT 135 134 283 284 285 CONECT 136 134 286 287 288 CONECT 137 1 CONECT 138 1 CONECT 139 1 CONECT 140 4 CONECT 141 6 CONECT 142 6 CONECT 143 6 CONECT 144 7 CONECT 145 7 CONECT 146 7 CONECT 147 11 CONECT 148 11 CONECT 149 12 CONECT 150 12 CONECT 151 13 CONECT 152 13 CONECT 153 14 CONECT 154 17 CONECT 155 19 CONECT 156 19 CONECT 157 19 CONECT 158 20 CONECT 159 20 CONECT 160 20 CONECT 161 23 CONECT 162 24 CONECT 163 25 CONECT 164 25 CONECT 165 25 CONECT 166 28 CONECT 167 30 CONECT 168 30 CONECT 169 30 CONECT 170 31 CONECT 171 31 CONECT 172 31 CONECT 173 34 CONECT 174 36 CONECT 175 36 CONECT 176 36 CONECT 177 37 CONECT 178 37 CONECT 179 37 CONECT 180 40 CONECT 181 41 CONECT 182 42 CONECT 183 42 CONECT 184 43 CONECT 185 43 CONECT 186 45 CONECT 187 45 CONECT 188 49 CONECT 189 51 CONECT 190 51 CONECT 191 51 CONECT 192 52 CONECT 193 52 CONECT 194 52 CONECT 195 55 CONECT 196 56 CONECT 197 57 CONECT 198 57 CONECT 199 58 CONECT 200 59 CONECT 201 59 CONECT 202 59 CONECT 203 60 CONECT 204 60 CONECT 205 60 CONECT 206 63 CONECT 207 65 CONECT 208 65 CONECT 209 65 CONECT 210 66 CONECT 211 66 CONECT 212 66 CONECT 213 69 CONECT 214 70 CONECT 215 70 CONECT 216 73 CONECT 217 75 CONECT 218 75 CONECT 219 75 CONECT 220 76 CONECT 221 76 CONECT 222 76 CONECT 223 79 CONECT 224 81 CONECT 225 81 CONECT 226 81 CONECT 227 82 CONECT 228 82 CONECT 229 82 CONECT 230 86 CONECT 231 86 CONECT 232 87 CONECT 233 87 CONECT 234 88 CONECT 235 88 CONECT 236 89 CONECT 237 92 CONECT 238 93 CONECT 239 96 CONECT 240 98 CONECT 241 98 CONECT 242 98 CONECT 243 99 CONECT 244 99 CONECT 245 99 CONECT 246 102 CONECT 247 104 CONECT 248 104 CONECT 249 104 CONECT 250 105 CONECT 251 105 CONECT 252 105 CONECT 253 108 CONECT 254 109 CONECT 255 110 CONECT 256 110 CONECT 257 111 CONECT 258 111 CONECT 259 114 CONECT 260 117 CONECT 261 118 CONECT 262 119 CONECT 263 119 CONECT 264 120 CONECT 265 120 CONECT 266 122 CONECT 267 122 CONECT 268 126 CONECT 269 127 CONECT 270 128 CONECT 271 128 CONECT 272 129 CONECT 273 130 CONECT 274 130 CONECT 275 131 CONECT 276 132 CONECT 277 132 CONECT 278 132 CONECT 279 133 CONECT 280 133 CONECT 281 133 CONECT 282 134 CONECT 283 135 CONECT 284 135 CONECT 285 135 CONECT 286 136 CONECT 287 136 CONECT 288 136 MASTER 0 0 0 0 0 0 0 0 288 0 578 0 END SMILES for NP0022675 (Hypelcin B-I)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])[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])([H])C1([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(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0022675 (Hypelcin B-I)InChI=1S/C89H152N22O25/c1-45(2)41-50(44-112)94-63(120)51(33-36-57(90)114)95-64(121)52(35-38-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(47(5)6)99-67(124)55-31-29-39-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)54(42-46(3)4)98-72(129)82(13,14)103-65(122)53(34-37-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-32-30-40-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,120)(H,95,121)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118)/t48-,50-,51-,52-,53+,54-,55-,56-,61-/m0/s1 3D Structure for NP0022675 (Hypelcin B-I) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C89H152N22O25 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1930.3240 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1929.12990 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S)-4-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S)-4-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-4-(2-{2-[(2S)-2-{[(2S)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C89H152N22O25/c1-45(2)41-50(44-112)94-63(120)51(33-36-57(90)114)95-64(121)52(35-38-60(117)118)96-73(130)83(15,16)108-77(134)87(23,24)106-69(126)61(47(5)6)99-67(124)55-31-29-39-110(55)79(136)89(27,28)109-75(132)85(19,20)101-59(116)43-92-70(127)80(9,10)104-66(123)54(42-46(3)4)98-72(129)82(13,14)103-65(122)53(34-37-58(91)115)97-74(131)84(17,18)107-76(133)86(21,22)102-62(119)48(7)93-71(128)81(11,12)105-68(125)56-32-30-40-111(56)78(135)88(25,26)100-49(8)113/h45-48,50-56,61,112H,29-44H2,1-28H3,(H2,90,114)(H2,91,115)(H,92,127)(H,93,128)(H,94,120)(H,95,121)(H,96,130)(H,97,131)(H,98,129)(H,99,124)(H,100,113)(H,101,116)(H,102,119)(H,103,122)(H,104,123)(H,105,125)(H,106,126)(H,107,133)(H,108,134)(H,109,132)(H,117,118)/t48?,50-,51-,52-,53?,54?,55-,56?,61?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NBKNEPZRLHROFK-VGPOKWSDSA-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 | NPA013282 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445236 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586779 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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