Showing NP-Card for Lassomycin (NP0012682)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:00:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012682 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lassomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lassomycin is found in Mycobacterium. It was first documented in 2014 (PMID: 24684906). Based on a literature review very few articles have been published on (3S)-3-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-(C-hydroxycarbonimidoyl)-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012682 (Lassomycin)Mrv1652307012122003D 274274 0 0 0 0 999 V2000 3.4341 11.1517 -3.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 9.9248 -4.4474 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0963 9.1991 -4.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1804 8.8482 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 7.9500 -4.9674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0837 6.9745 -4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 5.8456 -4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 7.2998 -5.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 6.8571 -6.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 7.0996 -7.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 6.1631 -6.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5397 5.3268 -5.5634 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9865 6.1486 -4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 5.5825 -3.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 7.3773 -4.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 5.1345 -7.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 4.4501 -8.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 4.6257 -8.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 3.3969 -9.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1991 3.9714 -10.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6011 2.9860 -11.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8256 2.7332 -11.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6003 1.8963 -12.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 1.4628 -11.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.0052 -10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 1.5469 -12.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 2.3635 -9.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 1.0071 -9.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 0.5581 -9.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.0515 -8.9302 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5105 0.1313 -8.9765 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1469 1.2533 -8.2508 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6821 1.1976 -8.1252 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9792 2.5233 -7.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 2.7560 -6.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 3.9643 -6.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 1.7625 -5.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.9517 -7.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.3142 -6.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 -0.3354 -5.0908 -2.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -4.6621 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -5.9387 2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -6.6429 3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -6.9135 2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -7.1309 4.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4611 -6.6630 5.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1067 -7.1840 5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -7.9942 4.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -6.7350 6.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -6.7269 4.8114 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -6.0570 5.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -5.7314 6.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -5.6385 5.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2155 -5.2608 7.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 -4.4303 5.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 -3.2092 4.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.8354 5.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -2.2791 3.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6059 -2.3483 2.6528 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6763 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-3.2338 9.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -4.5205 9.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -4.8875 8.9884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -5.4371 10.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -0.6493 5.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 0.0142 4.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 1.3117 4.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -0.4697 3.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9324 -1.8222 2.9762 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8921 -3.0305 3.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0589 -3.2046 4.7274 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9191 -4.4959 5.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 -5.6998 4.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -5.6781 3.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -6.9770 5.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 0.4369 2.5425 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.7104 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 2.4851 2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 2.2095 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2395 2.5974 0.9056 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4821 3.8311 1.8017 C 0 0 1 0 0 0 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83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 79 87 1 0 87 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 92 94 1 0 90 95 1 0 95 96 1 0 96 97 2 0 96 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 2 0 103105 1 0 98106 1 0 106107 1 0 107108 2 0 107109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 2 0 114116 1 0 109117 1 0 117118 1 0 118119 2 0 118120 1 0 120121 1 0 121122 1 0 122123 1 0 122124 1 0 120125 1 0 125126 1 0 126127 2 0 126128 1 0 128129 1 0 45130 1 0 130131 1 0 130132 1 0 86 81 1 0 1133 1 0 1134 1 0 1135 1 0 2136 1 0 2137 1 0 3138 1 1 4139 1 0 4140 1 0 4141 1 0 5142 1 6 6143 1 0 8144 1 0 11145 1 6 12146 1 0 12147 1 0 14148 1 0 14149 1 0 16150 1 0 19151 1 1 20152 1 0 20153 1 0 21154 1 0 21155 1 0 22156 1 0 22157 1 0 23158 1 0 25159 1 0 26160 1 0 26161 1 0 27162 1 0 30163 1 6 31164 1 0 31165 1 0 32166 1 0 32167 1 0 33168 1 0 33169 1 0 34170 1 0 36171 1 0 37172 1 0 37173 1 0 38174 1 0 41175 1 0 41176 1 0 42177 1 0 45178 1 1 46179 1 0 49180 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for NP0012682 (Lassomycin)Mrv1652307012122003D 274274 0 0 0 0 999 V2000 3.4341 11.1517 -3.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 9.9248 -4.4474 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0963 9.1991 -4.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1804 8.8482 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 7.9500 -4.9674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0837 6.9745 -4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 5.8456 -4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 7.2998 -5.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 6.8571 -6.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 7.0996 -7.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 6.1631 -6.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5397 5.3268 -5.5634 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9865 6.1486 -4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 5.5825 -3.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 7.3773 -4.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 5.1345 -7.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 4.4501 -8.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 4.6257 -8.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 3.3969 -9.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 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[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([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])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([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([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([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])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,65-/m0/s1 > <INCHI_KEY> NLWVIEFILMVVQV-OBXQOZEMSA-N > <FORMULA> C82H142N30O20 > <MOLECULAR_WEIGHT> 1868.228 > <EXACT_MASS> 1867.101667092 > <JCHEM_ACCEPTOR_COUNT> 33 > <JCHEM_ATOM_COUNT> 274 > <JCHEM_AVERAGE_POLARIZABILITY> 195.34660716254146 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 31 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid > <JCHEM_LOGP> -11.426458749580775 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 4 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.3158654832179169 > <JCHEM_PKA_STRONGEST_BASIC> 12.513464654565283 > <JCHEM_POLAR_SURFACE_AREA> 850.6699999999998 > <JCHEM_REFRACTIVITY> 518.4859000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 65 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012682 (Lassomycin)RDKit 3D 274274 0 0 0 0 0 0 0 0999 V2000 3.4341 11.1517 -3.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 9.9248 -4.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 9.1991 -4.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1804 8.8482 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 7.9500 -4.9674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0837 6.9745 -4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 5.8456 -4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 7.2998 -5.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 6.8571 -6.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 7.0996 -7.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 6.1631 -6.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5397 5.3268 -5.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 6.1486 -4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 5.5825 -3.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 7.3773 -4.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 5.1345 -7.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 4.4501 -8.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 4.6257 -8.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 3.3969 -9.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1991 3.9714 -10.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 2.9860 -11.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 2.7332 -11.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 1.8963 -12.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 1.4628 -11.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.0052 -10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 1.5469 -12.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 2.3635 -9.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 1.0071 -9.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 0.5581 -9.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.0515 -8.9302 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5105 0.1313 -8.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 1.2533 -8.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6821 1.1976 -8.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9792 2.5233 -7.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 2.7560 -6.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 3.9643 -6.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 1.7625 -5.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.9517 -7.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -0.3142 -6.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 0.9424 -6.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -1.0151 -5.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.1373 -4.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.4375 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -1.4357 -3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 0.6040 -2.4538 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3891 0.0229 -1.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -1.3159 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -2.0655 -1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -1.7770 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9579 -0.8818 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -0.5243 0.2312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8785 0.5110 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.0413 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -3.1904 0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -4.1477 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -3.6973 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -5.5450 1.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0798 -6.5287 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -6.5415 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -5.3744 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -5.0908 -2.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -4.6621 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -5.9387 2.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -6.6429 3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -6.9135 2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -7.1309 4.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4611 -6.6630 5.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -7.1840 5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -7.9942 4.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -6.7350 6.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -6.7269 4.8114 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -6.0570 5.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -5.7314 6.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -5.6385 5.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2155 -5.2608 7.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 -4.4303 5.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 -3.2092 4.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.8354 5.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -2.2791 3.8828 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6059 -2.3483 2.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -3.7126 2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6419 -4.6408 2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 -5.9097 1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -6.2994 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -5.4042 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -4.1162 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 -1.0012 4.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -0.8105 5.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -1.7231 5.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 0.4789 5.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9823 0.9786 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 2.2519 7.2788 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7447 2.2366 8.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 3.4395 6.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.3757 6.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 0.1655 5.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.0248 4.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 0.1313 5.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1885 0.0377 7.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -1.0330 8.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 -2.4034 8.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -3.2338 9.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -4.5205 9.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -4.8875 8.9884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -5.4371 10.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -0.6493 5.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 0.0142 4.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 1.3117 4.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -0.4697 3.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9324 -1.8222 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -3.0305 3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -3.2046 4.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -4.4959 5.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 -5.6998 4.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -5.6781 3.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -6.9770 5.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 0.4369 2.5425 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.7104 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 2.4851 2.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 2.2095 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2395 2.5974 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 3.8311 1.8017 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6176 4.9755 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9046 4.2718 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 1.3901 -0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 0.6804 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 0.7582 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 -0.1672 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -0.8244 -2.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 1.8716 -2.9813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2955 2.9940 -1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 1.9008 -3.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 11.6586 -3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 11.8452 -3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 10.8756 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 10.1765 -5.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 9.2762 -4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 9.9137 -4.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 7.7798 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 9.5533 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 8.8994 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 8.2089 -6.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 7.3860 -4.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 7.1880 -4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 6.8336 -7.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 4.6177 -5.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 4.7060 -5.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 5.8951 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 4.8318 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 4.9620 -7.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 2.9984 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C+0 HETATM 2 C UNK 0 3.440 9.925 -4.447 0.00 0.00 C+0 HETATM 3 C UNK 0 2.096 9.199 -4.199 0.00 0.00 C+0 HETATM 4 C UNK 0 2.180 8.848 -2.689 0.00 0.00 C+0 HETATM 5 C UNK 0 2.051 7.950 -4.967 0.00 0.00 C+0 HETATM 6 C UNK 0 3.084 6.974 -4.552 0.00 0.00 C+0 HETATM 7 O UNK 0 2.919 5.846 -4.295 0.00 0.00 O+0 HETATM 8 N UNK 0 0.754 7.300 -5.104 0.00 0.00 N+0 HETATM 9 C UNK 0 0.277 6.857 -6.336 0.00 0.00 C+0 HETATM 10 O UNK 0 1.077 7.100 -7.355 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.935 6.163 -6.715 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.540 5.327 -5.563 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.986 6.149 -4.440 0.00 0.00 C+0 HETATM 14 N UNK 0 -2.110 5.582 -3.169 0.00 0.00 N+0 HETATM 15 O UNK 0 -2.261 7.377 -4.637 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.630 5.135 -7.728 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.593 4.450 -8.396 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.840 4.626 -8.222 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.168 3.397 -9.405 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.199 3.971 -10.759 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.601 2.986 -11.796 0.00 0.00 C+0 HETATM 22 C UNK 0 0.826 2.733 -11.340 0.00 0.00 C+0 HETATM 23 N UNK 0 1.600 1.896 -12.206 0.00 0.00 N+0 HETATM 24 C UNK 0 2.875 1.463 -11.704 0.00 0.00 C+0 HETATM 25 N UNK 0 2.850 1.005 -10.495 0.00 0.00 N+0 HETATM 26 N UNK 0 4.041 1.547 -12.434 0.00 0.00 N+0 HETATM 27 N UNK 0 -2.238 2.364 -9.233 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.075 1.007 -9.204 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.900 0.558 -9.415 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.098 -0.052 -8.930 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.511 0.131 -8.976 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.147 1.253 -8.251 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.682 1.198 -8.125 0.00 0.00 C+0 HETATM 34 N UNK 0 -6.979 2.523 -7.523 0.00 0.00 N+0 HETATM 35 C UNK 0 -6.416 2.756 -6.258 0.00 0.00 C+0 HETATM 36 N UNK 0 -5.982 3.964 -6.003 0.00 0.00 N+0 HETATM 37 N UNK 0 -6.254 1.763 -5.283 0.00 0.00 N+0 HETATM 38 N UNK 0 -2.488 -0.952 -7.963 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.972 -0.314 -6.829 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.117 0.942 -6.599 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.183 -1.015 -5.762 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.954 -0.137 -4.653 0.00 0.00 N+0 HETATM 43 C UNK 0 -0.135 -0.438 -3.573 0.00 0.00 C+0 HETATM 44 O UNK 0 0.571 -1.436 -3.433 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.178 0.604 -2.454 0.00 0.00 C+0 HETATM 46 N UNK 0 0.389 0.023 -1.301 0.00 0.00 N+0 HETATM 47 C UNK 0 0.220 -1.316 -0.843 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.523 -2.066 -1.517 0.00 0.00 O+0 HETATM 49 C UNK 0 0.907 -1.777 0.381 0.00 0.00 C+0 HETATM 50 C UNK 0 1.958 -0.882 0.872 0.00 0.00 C+0 HETATM 51 C UNK 0 3.182 -0.524 0.231 0.00 0.00 C+0 HETATM 52 C UNK 0 3.878 0.511 1.186 0.00 0.00 C+0 HETATM 53 C UNK 0 3.376 0.041 -1.102 0.00 0.00 C+0 HETATM 54 N UNK 0 1.245 -3.190 0.382 0.00 0.00 N+0 HETATM 55 C UNK 0 0.656 -4.148 1.224 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.272 -3.697 2.015 0.00 0.00 O+0 HETATM 57 C UNK 0 0.893 -5.545 1.400 0.00 0.00 C+0 HETATM 58 C UNK 0 0.080 -6.529 0.665 0.00 0.00 C+0 HETATM 59 C UNK 0 0.062 -6.542 -0.815 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.625 -5.374 -1.410 0.00 0.00 C+0 HETATM 61 N UNK 0 -0.335 -5.091 -2.795 0.00 0.00 N+0 HETATM 62 O UNK 0 -1.405 -4.662 -0.786 0.00 0.00 O+0 HETATM 63 N UNK 0 0.913 -5.939 2.837 0.00 0.00 N+0 HETATM 64 C UNK 0 2.023 -6.643 3.301 0.00 0.00 C+0 HETATM 65 O UNK 0 2.929 -6.914 2.410 0.00 0.00 O+0 HETATM 66 C UNK 0 2.372 -7.131 4.631 0.00 0.00 C+0 HETATM 67 C UNK 0 1.461 -6.663 5.744 0.00 0.00 C+0 HETATM 68 C UNK 0 0.107 -7.184 5.497 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.103 -7.994 4.576 0.00 0.00 O+0 HETATM 70 O UNK 0 -0.908 -6.735 6.324 0.00 0.00 O+0 HETATM 71 N UNK 0 3.758 -6.727 4.811 0.00 0.00 N+0 HETATM 72 C UNK 0 4.287 -6.057 5.921 0.00 0.00 C+0 HETATM 73 O UNK 0 3.721 -5.731 6.963 0.00 0.00 O+0 HETATM 74 C UNK 0 5.749 -5.638 5.779 0.00 0.00 C+0 HETATM 75 C UNK 0 6.215 -5.261 7.245 0.00 0.00 C+0 HETATM 76 N UNK 0 5.700 -4.430 5.035 0.00 0.00 N+0 HETATM 77 C UNK 0 6.338 -3.209 4.998 0.00 0.00 C+0 HETATM 78 O UNK 0 7.231 -2.835 5.740 0.00 0.00 O+0 HETATM 79 C UNK 0 5.797 -2.279 3.883 0.00 0.00 C+0 HETATM 80 C UNK 0 6.606 -2.348 2.653 0.00 0.00 C+0 HETATM 81 C UNK 0 6.676 -3.713 2.075 0.00 0.00 C+0 HETATM 82 C UNK 0 7.642 -4.641 2.423 0.00 0.00 C+0 HETATM 83 C UNK 0 7.711 -5.910 1.881 0.00 0.00 C+0 HETATM 84 C UNK 0 6.793 -6.299 0.954 0.00 0.00 C+0 HETATM 85 C UNK 0 5.818 -5.404 0.583 0.00 0.00 C+0 HETATM 86 C UNK 0 5.754 -4.116 1.137 0.00 0.00 C+0 HETATM 87 N UNK 0 5.568 -1.001 4.481 0.00 0.00 N+0 HETATM 88 C UNK 0 4.258 -0.811 5.067 0.00 0.00 C+0 HETATM 89 O UNK 0 3.447 -1.723 5.036 0.00 0.00 O+0 HETATM 90 C UNK 0 3.869 0.479 5.712 0.00 0.00 C+0 HETATM 91 C UNK 0 4.982 0.979 6.506 0.00 0.00 C+0 HETATM 92 C UNK 0 4.798 2.252 7.279 0.00 0.00 C+0 HETATM 93 C UNK 0 3.745 2.237 8.327 0.00 0.00 C+0 HETATM 94 C UNK 0 4.622 3.439 6.335 0.00 0.00 C+0 HETATM 95 N UNK 0 2.568 0.376 6.254 0.00 0.00 N+0 HETATM 96 C UNK 0 1.406 0.166 5.420 0.00 0.00 C+0 HETATM 97 O UNK 0 1.645 0.025 4.196 0.00 0.00 O+0 HETATM 98 C UNK 0 0.042 0.131 5.948 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.189 0.038 7.377 0.00 0.00 C+0 HETATM 100 C UNK 0 0.198 -1.033 8.266 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.453 -2.403 8.050 0.00 0.00 C+0 HETATM 102 N UNK 0 0.092 -3.234 9.139 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.400 -4.521 9.452 0.00 0.00 C+0 HETATM 104 N UNK 0 -1.537 -4.888 8.988 0.00 0.00 N+0 HETATM 105 N UNK 0 0.311 -5.437 10.281 0.00 0.00 N+0 HETATM 106 N UNK 0 -0.877 -0.649 5.094 0.00 0.00 N+0 HETATM 107 C UNK 0 -1.953 0.014 4.448 0.00 0.00 C+0 HETATM 108 O UNK 0 -2.022 1.312 4.667 0.00 0.00 O+0 HETATM 109 C UNK 0 -2.999 -0.470 3.589 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.932 -1.822 2.976 0.00 0.00 C+0 HETATM 111 C UNK 0 -2.892 -3.030 3.774 0.00 0.00 C+0 HETATM 112 C UNK 0 -4.059 -3.205 4.727 0.00 0.00 C+0 HETATM 113 N UNK 0 -3.919 -4.496 5.401 0.00 0.00 N+0 HETATM 114 C UNK 0 -4.123 -5.700 4.654 0.00 0.00 C+0 HETATM 115 N UNK 0 -4.486 -5.678 3.420 0.00 0.00 N+0 HETATM 116 N UNK 0 -3.934 -6.977 5.260 0.00 0.00 N+0 HETATM 117 N UNK 0 -3.417 0.437 2.543 0.00 0.00 N+0 HETATM 118 C UNK 0 -3.115 1.710 2.066 0.00 0.00 C+0 HETATM 119 O UNK 0 -2.227 2.485 2.568 0.00 0.00 O+0 HETATM 120 C UNK 0 -3.840 2.209 0.867 0.00 0.00 C+0 HETATM 121 C UNK 0 -5.239 2.597 0.906 0.00 0.00 C+0 HETATM 122 C UNK 0 -5.482 3.831 1.802 0.00 0.00 C+0 HETATM 123 C UNK 0 -4.618 4.976 1.259 0.00 0.00 C+0 HETATM 124 C UNK 0 -6.905 4.272 1.502 0.00 0.00 C+0 HETATM 125 N UNK 0 -3.382 1.390 -0.272 0.00 0.00 N+0 HETATM 126 C UNK 0 -4.314 0.680 -1.042 0.00 0.00 C+0 HETATM 127 O UNK 0 -5.553 0.758 -0.732 0.00 0.00 O+0 HETATM 128 C UNK 0 -3.983 -0.167 -2.180 0.00 0.00 C+0 HETATM 129 N UNK 0 -5.156 -0.824 -2.751 0.00 0.00 N+0 HETATM 130 C UNK 0 0.315 1.872 -2.981 0.00 0.00 C+0 HETATM 131 C UNK 0 0.296 2.994 -1.923 0.00 0.00 C+0 HETATM 132 C UNK 0 1.654 1.901 -3.635 0.00 0.00 C+0 HETATM 133 H UNK 0 4.421 11.659 -3.627 0.00 0.00 H+0 HETATM 134 H UNK 0 2.615 11.845 -3.852 0.00 0.00 H+0 HETATM 135 H UNK 0 3.272 10.876 -2.492 0.00 0.00 H+0 HETATM 136 H UNK 0 3.559 10.177 -5.502 0.00 0.00 H+0 HETATM 137 H UNK 0 4.237 9.276 -4.037 0.00 0.00 H+0 HETATM 138 H UNK 0 1.296 9.914 -4.400 0.00 0.00 H+0 HETATM 139 H UNK 0 1.893 7.780 -2.557 0.00 0.00 H+0 HETATM 140 H UNK 0 1.582 9.553 -2.118 0.00 0.00 H+0 HETATM 141 H UNK 0 3.232 8.899 -2.329 0.00 0.00 H+0 HETATM 142 H UNK 0 2.379 8.209 -6.048 0.00 0.00 H+0 HETATM 143 H UNK 0 4.108 7.386 -4.486 0.00 0.00 H+0 HETATM 144 H UNK 0 0.228 7.188 -4.229 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.735 6.834 -7.059 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.727 4.618 -5.268 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.355 4.706 -5.939 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.503 5.895 -2.365 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.803 4.832 -2.970 0.00 0.00 H+0 HETATM 150 H UNK 0 0.419 4.962 -7.922 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.221 2.998 -9.050 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.307 4.089 -11.016 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.745 4.942 -10.820 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.199 2.092 -11.914 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.561 3.539 -12.748 0.00 0.00 H+0 HETATM 156 H UNK 0 0.880 2.361 -10.291 0.00 0.00 H+0 HETATM 157 H UNK 0 1.337 3.736 -11.304 0.00 0.00 H+0 HETATM 158 H UNK 0 1.294 1.614 -13.124 0.00 0.00 H+0 HETATM 159 H UNK 0 3.664 0.669 -10.010 0.00 0.00 H+0 HETATM 160 H UNK 0 4.983 1.791 -12.006 0.00 0.00 H+0 HETATM 161 H UNK 0 4.116 1.379 -13.484 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.167 2.827 -9.131 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.896 -0.732 -9.929 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.031 -0.826 -8.534 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.992 0.111 -10.014 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.749 1.473 -7.263 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.059 2.223 -8.847 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.101 1.211 -9.135 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.024 0.397 -7.474 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.563 3.164 -8.052 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.095 4.661 -6.772 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.694 1.944 -4.436 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.691 0.828 -5.403 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.454 -1.949 -8.100 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.160 -1.266 -6.184 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.637 -1.952 -5.431 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.466 0.798 -4.703 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.314 0.715 -2.292 0.00 0.00 H+0 HETATM 179 H UNK 0 0.944 0.668 -0.672 0.00 0.00 H+0 HETATM 180 H UNK 0 0.072 -1.716 1.171 0.00 0.00 H+0 HETATM 181 H UNK 0 1.428 0.066 1.212 0.00 0.00 H+0 HETATM 182 H UNK 0 2.253 -1.310 1.908 0.00 0.00 H+0 HETATM 183 H UNK 0 3.888 -1.420 0.288 0.00 0.00 H+0 HETATM 184 H UNK 0 3.734 1.545 0.737 0.00 0.00 H+0 HETATM 185 H UNK 0 3.350 0.571 2.148 0.00 0.00 H+0 HETATM 186 H UNK 0 4.926 0.296 1.312 0.00 0.00 H+0 HETATM 187 H UNK 0 3.000 -0.483 -1.978 0.00 0.00 H+0 HETATM 188 H UNK 0 3.176 1.169 -1.123 0.00 0.00 H+0 HETATM 189 H UNK 0 4.512 0.059 -1.272 0.00 0.00 H+0 HETATM 190 H UNK 0 1.985 -3.542 -0.280 0.00 0.00 H+0 HETATM 191 H UNK 0 1.967 -5.730 1.042 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.014 -6.490 1.018 0.00 0.00 H+0 HETATM 193 H UNK 0 0.346 -7.594 0.968 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.469 -7.458 -1.223 0.00 0.00 H+0 HETATM 195 H UNK 0 1.113 -6.594 -1.164 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.078 -5.039 -3.510 0.00 0.00 H+0 HETATM 197 H UNK 0 0.650 -4.935 -3.058 0.00 0.00 H+0 HETATM 198 H UNK 0 0.126 -5.661 3.405 0.00 0.00 H+0 HETATM 199 H UNK 0 2.351 -8.212 4.722 0.00 0.00 H+0 HETATM 200 H UNK 0 1.822 -7.135 6.680 0.00 0.00 H+0 HETATM 201 H UNK 0 1.366 -5.558 5.806 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.064 -5.740 6.404 0.00 0.00 H+0 HETATM 203 H UNK 0 4.379 -6.958 4.003 0.00 0.00 H+0 HETATM 204 H UNK 0 6.413 -6.384 5.499 0.00 0.00 H+0 HETATM 205 H UNK 0 6.089 -4.171 7.344 0.00 0.00 H+0 HETATM 206 H UNK 0 5.566 -5.797 7.933 0.00 0.00 H+0 HETATM 207 H UNK 0 7.281 -5.493 7.363 0.00 0.00 H+0 HETATM 208 H UNK 0 4.916 -4.515 4.237 0.00 0.00 H+0 HETATM 209 H UNK 0 4.788 -2.754 3.640 0.00 0.00 H+0 HETATM 210 H UNK 0 7.570 -1.841 2.706 0.00 0.00 H+0 HETATM 211 H UNK 0 6.027 -1.755 1.868 0.00 0.00 H+0 HETATM 212 H UNK 0 8.371 -4.357 3.141 0.00 0.00 H+0 HETATM 213 H UNK 0 8.504 -6.605 2.204 0.00 0.00 H+0 HETATM 214 H UNK 0 6.834 -7.294 0.516 0.00 0.00 H+0 HETATM 215 H UNK 0 5.105 -5.735 -0.149 0.00 0.00 H+0 HETATM 216 H UNK 0 4.943 -3.520 0.766 0.00 0.00 H+0 HETATM 217 H UNK 0 6.312 -0.289 4.483 0.00 0.00 H+0 HETATM 218 H UNK 0 3.813 1.187 4.766 0.00 0.00 H+0 HETATM 219 H UNK 0 5.424 0.246 7.222 0.00 0.00 H+0 HETATM 220 H UNK 0 5.893 1.208 5.836 0.00 0.00 H+0 HETATM 221 H UNK 0 5.790 2.449 7.782 0.00 0.00 H+0 HETATM 222 H UNK 0 3.815 1.252 8.863 0.00 0.00 H+0 HETATM 223 H UNK 0 4.091 2.986 9.124 0.00 0.00 H+0 HETATM 224 H UNK 0 2.749 2.542 8.027 0.00 0.00 H+0 HETATM 225 H UNK 0 5.419 3.407 5.597 0.00 0.00 H+0 HETATM 226 H UNK 0 3.606 3.425 5.873 0.00 0.00 H+0 HETATM 227 H UNK 0 4.734 4.354 6.949 0.00 0.00 H+0 HETATM 228 H UNK 0 2.360 0.435 7.259 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.335 1.218 5.700 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.335 0.156 7.505 0.00 0.00 H+0 HETATM 231 H UNK 0 0.194 1.010 7.848 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.196 -0.750 9.305 0.00 0.00 H+0 HETATM 233 H UNK 0 1.280 -1.191 8.472 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.549 -2.269 8.184 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.195 -2.856 7.095 0.00 0.00 H+0 HETATM 236 H UNK 0 0.890 -2.901 9.753 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.978 -5.811 9.162 0.00 0.00 H+0 HETATM 238 H UNK 0 1.314 -5.227 10.476 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.088 -6.289 10.706 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.714 -1.656 4.981 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.933 -0.418 4.308 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.167 -1.823 2.127 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.903 -1.889 2.332 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.954 -3.238 4.277 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.077 -3.893 3.011 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.987 -3.264 4.101 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.088 -2.417 5.496 0.00 0.00 H+0 HETATM 248 H UNK 0 -3.684 -4.584 6.400 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.620 -6.585 2.925 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.343 -7.284 6.156 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.325 -7.661 4.745 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.234 -0.023 1.899 0.00 0.00 H+0 HETATM 253 H UNK 0 -3.323 3.261 0.638 0.00 0.00 H+0 HETATM 254 H UNK 0 -5.575 2.942 -0.097 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.941 1.801 1.280 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.327 3.675 2.836 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.147 5.912 1.485 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.626 4.996 1.702 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.605 4.918 0.134 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.973 5.397 1.575 0.00 0.00 H+0 HETATM 261 H UNK 0 -7.647 3.805 2.154 0.00 0.00 H+0 HETATM 262 H UNK 0 -7.163 4.068 0.436 0.00 0.00 H+0 HETATM 263 H UNK 0 -2.358 1.396 -0.439 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.527 0.413 -3.032 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.251 -0.963 -1.894 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.820 -1.679 -3.266 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.788 -1.093 -1.955 0.00 0.00 H+0 HETATM 268 H UNK 0 -0.407 2.287 -3.773 0.00 0.00 H+0 HETATM 269 H UNK 0 0.028 3.973 -2.372 0.00 0.00 H+0 HETATM 270 H UNK 0 -0.430 2.731 -1.122 0.00 0.00 H+0 HETATM 271 H UNK 0 1.276 3.112 -1.434 0.00 0.00 H+0 HETATM 272 H UNK 0 1.968 0.998 -4.155 0.00 0.00 H+0 HETATM 273 H UNK 0 1.632 2.704 -4.441 0.00 0.00 H+0 HETATM 274 H UNK 0 2.405 2.324 -2.917 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 8 142 CONECT 6 5 7 143 CONECT 7 6 CONECT 8 5 9 144 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 145 CONECT 12 11 13 146 147 CONECT 13 12 14 15 CONECT 14 13 148 149 CONECT 15 13 CONECT 16 11 17 150 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 27 151 CONECT 20 19 21 152 153 CONECT 21 20 22 154 155 CONECT 22 21 23 156 157 CONECT 23 22 24 158 CONECT 24 23 25 26 CONECT 25 24 159 CONECT 26 24 160 161 CONECT 27 19 28 162 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 38 163 CONECT 31 30 32 164 165 CONECT 32 31 33 166 167 CONECT 33 32 34 168 169 CONECT 34 33 35 170 CONECT 35 34 36 37 CONECT 36 35 171 CONECT 37 35 172 173 CONECT 38 30 39 174 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 175 176 CONECT 42 41 43 177 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 130 178 CONECT 46 45 47 179 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 180 CONECT 50 49 51 181 182 CONECT 51 50 52 53 183 CONECT 52 51 184 185 186 CONECT 53 51 187 188 189 CONECT 54 49 55 190 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 63 191 CONECT 58 57 59 192 193 CONECT 59 58 60 194 195 CONECT 60 59 61 62 CONECT 61 60 196 197 CONECT 62 60 CONECT 63 57 64 198 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 199 CONECT 67 66 68 200 201 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 202 CONECT 71 66 72 203 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 204 CONECT 75 74 205 206 207 CONECT 76 74 77 208 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 87 209 CONECT 80 79 81 210 211 CONECT 81 80 82 86 CONECT 82 81 83 212 CONECT 83 82 84 213 CONECT 84 83 85 214 CONECT 85 84 86 215 CONECT 86 85 81 216 CONECT 87 79 88 217 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 95 218 CONECT 91 90 92 219 220 CONECT 92 91 93 94 221 CONECT 93 92 222 223 224 CONECT 94 92 225 226 227 CONECT 95 90 96 228 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 106 229 CONECT 99 98 100 230 231 CONECT 100 99 101 232 233 CONECT 101 100 102 234 235 CONECT 102 101 103 236 CONECT 103 102 104 105 CONECT 104 103 237 CONECT 105 103 238 239 CONECT 106 98 107 240 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 117 241 CONECT 110 109 111 242 243 CONECT 111 110 112 244 245 CONECT 112 111 113 246 247 CONECT 113 112 114 248 CONECT 114 113 115 116 CONECT 115 114 249 CONECT 116 114 250 251 CONECT 117 109 118 252 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 121 125 253 CONECT 121 120 122 254 255 CONECT 122 121 123 124 256 CONECT 123 122 257 258 259 CONECT 124 122 260 261 262 CONECT 125 120 126 263 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 264 265 CONECT 129 128 266 267 CONECT 130 45 131 132 268 CONECT 131 130 269 270 271 CONECT 132 130 272 273 274 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 8 CONECT 145 11 CONECT 146 12 CONECT 147 12 CONECT 148 14 CONECT 149 14 CONECT 150 16 CONECT 151 19 CONECT 152 20 CONECT 153 20 CONECT 154 21 CONECT 155 21 CONECT 156 22 CONECT 157 22 CONECT 158 23 CONECT 159 25 CONECT 160 26 CONECT 161 26 CONECT 162 27 CONECT 163 30 CONECT 164 31 CONECT 165 31 CONECT 166 32 CONECT 167 32 CONECT 168 33 CONECT 169 33 CONECT 170 34 CONECT 171 36 CONECT 172 37 CONECT 173 37 CONECT 174 38 CONECT 175 41 CONECT 176 41 CONECT 177 42 CONECT 178 45 CONECT 179 46 CONECT 180 49 CONECT 181 50 CONECT 182 50 CONECT 183 51 CONECT 184 52 CONECT 185 52 CONECT 186 52 CONECT 187 53 CONECT 188 53 CONECT 189 53 CONECT 190 54 CONECT 191 57 CONECT 192 58 CONECT 193 58 CONECT 194 59 CONECT 195 59 CONECT 196 61 CONECT 197 61 CONECT 198 63 CONECT 199 66 CONECT 200 67 CONECT 201 67 CONECT 202 70 CONECT 203 71 CONECT 204 74 CONECT 205 75 CONECT 206 75 CONECT 207 75 CONECT 208 76 CONECT 209 79 CONECT 210 80 CONECT 211 80 CONECT 212 82 CONECT 213 83 CONECT 214 84 CONECT 215 85 CONECT 216 86 CONECT 217 87 CONECT 218 90 CONECT 219 91 CONECT 220 91 CONECT 221 92 CONECT 222 93 CONECT 223 93 CONECT 224 93 CONECT 225 94 CONECT 226 94 CONECT 227 94 CONECT 228 95 CONECT 229 98 CONECT 230 99 CONECT 231 99 CONECT 232 100 CONECT 233 100 CONECT 234 101 CONECT 235 101 CONECT 236 102 CONECT 237 104 CONECT 238 105 CONECT 239 105 CONECT 240 106 CONECT 241 109 CONECT 242 110 CONECT 243 110 CONECT 244 111 CONECT 245 111 CONECT 246 112 CONECT 247 112 CONECT 248 113 CONECT 249 115 CONECT 250 116 CONECT 251 116 CONECT 252 117 CONECT 253 120 CONECT 254 121 CONECT 255 121 CONECT 256 122 CONECT 257 123 CONECT 258 123 CONECT 259 123 CONECT 260 124 CONECT 261 124 CONECT 262 124 CONECT 263 125 CONECT 264 128 CONECT 265 128 CONECT 266 129 CONECT 267 129 CONECT 268 130 CONECT 269 131 CONECT 270 131 CONECT 271 131 CONECT 272 132 CONECT 273 132 CONECT 274 132 MASTER 0 0 0 0 0 0 0 0 274 0 548 0 END SMILES for NP0012682 (Lassomycin)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([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])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([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([H])=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([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])([H])C(=O)N([H])[H] INCHI for NP0012682 (Lassomycin)InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,65-/m0/s1 3D Structure for NP0012682 (Lassomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C82H142N30O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1868.2280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1867.10167 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-({[(4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H142N30O20/c1-12-45(10)59(40-113)111-75(129)57(36-61(85)115)110-70(124)51(25-19-31-97-82(92)93)102-67(121)48(22-16-28-94-79(86)87)100-63(117)39-98-78(132)65(44(8)9)112-77(131)55(34-43(6)7)108-71(125)52(26-27-60(84)114)105-76(130)58(37-64(118)119)106-66(120)46(11)99-72(126)56(35-47-20-14-13-15-21-47)109-74(128)54(33-42(4)5)107-69(123)50(24-18-30-96-81(90)91)103-68(122)49(23-17-29-95-80(88)89)104-73(127)53(32-41(2)3)101-62(116)38-83/h13-15,20-21,40-46,48-59,65H,12,16-19,22-39,83H2,1-11H3,(H2,84,114)(H2,85,115)(H,98,132)(H,99,126)(H,100,117)(H,101,116)(H,102,121)(H,103,122)(H,104,127)(H,105,130)(H,106,120)(H,107,123)(H,108,125)(H,109,128)(H,110,124)(H,111,129)(H,112,131)(H,118,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,65-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NLWVIEFILMVVQV-OBXQOZEMSA-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 | NPA001002 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 53601836 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102602724 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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