Showing NP-Card for XR586 (NP0023371)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:27:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023371 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | XR586 | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | XR586 is found in Acremonium and Acremonium persicinum. It was first documented in 1996 (PMID: 9003355). Based on a literature review very few articles have been published on 2-({2-[({1-[2-({[1-(2-{[2-({[1-(2-{[2-({2-[(1,3-dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)-2-methylbutylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-2-methylpropylidene}amino)-3-methylpentylidene]amino}butylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-2-methylbutanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)acetic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023371 (XR586)Mrv1652307042108173D 272277 0 0 0 0 999 V2000 4.4393 4.9044 -4.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 5.4563 -3.2219 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6826 4.4292 -2.1138 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0167 3.9450 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 4.8692 -1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5387 4.3810 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 5.2032 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 6.1348 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 4.7569 2.6557 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9702 4.6598 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 5.9878 3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 3.6363 3.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 3.1786 3.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.9719 4.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 1.8607 3.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3783 1.9982 1.8564 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3265 3.0806 1.7767 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6053 3.0609 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 2.8838 1.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 3.1366 3.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 0.7418 3.8422 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -0.1075 4.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 0.0344 5.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -1.5753 4.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3194 -1.6102 3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -1.9161 5.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8251 -3.2015 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -2.2719 4.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.8422 4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -2.9847 2.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -3.3015 4.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7066 -3.7241 3.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4648 -4.3715 3.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -4.6410 5.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -5.5040 4.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -5.8068 3.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -6.5840 3.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -6.6548 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -5.9521 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -5.1777 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -5.1115 2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -1.8609 4.5800 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4606 -0.7088 4.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 0.2606 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.3729 5.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 6.3422 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 7.1204 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 6.5965 -1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 7.5970 -2.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8091 6.4965 -2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 6.5571 -2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 5.4935 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 4.3506 -3.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5769 4.5079 -3.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 3.9357 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 3.1336 -4.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.8217 -3.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 2.3694 -4.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 1.0386 -5.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2655 0.5623 -6.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4992 -0.9193 -6.3285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0605 -1.5463 -5.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.2354 -7.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 0.9057 -6.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.8554 -5.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -0.2457 -6.8039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.8870 -7.3023 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9066 -0.1070 -6.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -1.0399 -8.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.2423 -6.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -2.2640 -5.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -3.3747 -6.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -3.9215 -8.0603 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5560 -4.7673 -7.9317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7392 -4.9785 -6.4682 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3048 -4.1575 -5.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2861 -5.1056 -5.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -4.9660 -5.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -5.9563 -4.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -6.9009 -3.4303 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1865 -7.4041 -2.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0952 -8.4005 -1.5067 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3790 -8.7929 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -8.5007 1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -9.4259 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -5.9095 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 -6.0594 -3.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -5.0650 -2.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -3.7915 -1.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0207 -3.5579 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -3.0895 -2.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -3.1107 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -3.8364 -1.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -1.7309 -1.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -0.7078 -0.4902 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3284 0.2984 -1.5702 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4394 0.0513 -2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.1825 -2.3428 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3010 -0.9703 -1.7786 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7706 -0.5690 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -0.2273 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -0.6447 -1.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -0.4976 -0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4456 -1.0477 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.9544 -0.5027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0096 1.3375 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -1.3879 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 -2.0043 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -1.6785 1.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -3.0617 2.1369 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9000 -2.9425 2.3914 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1864 -1.4320 2.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8448 -0.9165 2.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2756 -0.3705 3.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 -0.3260 3.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.0019 4.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 0.9970 5.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3288 1.0254 6.9997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0527 0.4357 7.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 1.2944 7.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 0.7366 8.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -0.6121 8.2837 C 0 0 0 0 0 0 0 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[H]OC(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@](N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(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@]([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([H])([H])[H])C([H])([H])C4=C([H])N([H])C5=C([H])C([H])=C([H])C([H])=C45)(C([H])([H])[H])C([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([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])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C91H138N20O23/c1-19-49(6)68(102-81(130)87(11,12)103-72(121)58(36-38-66(93)116)99-82(131)90(17,20-2)107-74(123)61(96-51(8)113)43-53-45-94-56-32-26-25-31-55(53)56)78(127)101-69(50(7)112)79(128)106-86(9,10)80(129)100-59(41-48(4)5)73(122)105-88(13,14)83(132)109-39-27-33-62(109)75(124)97-57(35-37-65(92)115)71(120)104-89(15,16)84(133)111-47-54(114)44-64(111)77(126)108-91(18,21-3)85(134)110-40-28-34-63(110)76(125)98-60(70(119)95-46-67(117)118)42-52-29-23-22-24-30-52/h22-26,29-32,45,48-50,54,57-64,68-69,94,112,114H,19-21,27-28,33-44,46-47H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,119)(H,96,113)(H,97,124)(H,98,125)(H,99,131)(H,100,129)(H,101,127)(H,102,130)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,126)(H,117,118)/t49-,50-,54+,57-,58-,59+,60-,61+,62+,63+,64-,68-,69-,90-,91-/m1/s1 > <INCHI_KEY> OZZXZSLMIVNRAL-UHFFFAOYSA-N > <FORMULA> C91H138N20O23 > <MOLECULAR_WEIGHT> 1880.222 > <EXACT_MASS> 1879.024370784 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_ATOM_COUNT> 272 > <JCHEM_AVERAGE_POLARIZABILITY> 194.1793873725478 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 20 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[2-({1-[(2R)-2-{[(2R,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R,3R)-2-[(3R)-2-(2-{4-carbamoyl-2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido]butanamido}-2-methylpropanamido)-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]acetic acid > <JCHEM_LOGP> -3.5539264936666672 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.354602169835202 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7173251291416243 > <JCHEM_POLAR_SURFACE_AREA> 648.06 > <JCHEM_REFRACTIVITY> 482.70100000000014 > <JCHEM_ROTATABLE_BOND_COUNT> 48 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> [2-({1-[(2R)-2-{[(2R,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R,3R)-2-[(3R)-2-(2-{4-carbamoyl-2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido]butanamido}-2-methylpropanamido)-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023371 (XR586)RDKit 3D 272277 0 0 0 0 0 0 0 0999 V2000 4.4393 4.9044 -4.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 5.4563 -3.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 4.4292 -2.1138 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0167 3.9450 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 4.8692 -1.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5387 4.3810 0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 5.2032 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 6.1348 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 4.7569 2.6557 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9702 4.6598 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 5.9878 3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 3.6363 3.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 3.1786 3.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.9719 4.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 1.8607 3.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3783 1.9982 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3265 3.0806 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6053 3.0609 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 2.8838 1.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 3.1366 3.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 0.7418 3.8422 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -0.1075 4.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 0.0344 5.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -1.5753 4.6157 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3194 -1.6102 3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -1.9161 5.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 -3.2015 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -2.2719 4.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.8422 4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -2.9847 2.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -3.3015 4.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7066 -3.7241 3.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -4.3715 3.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -4.6410 5.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -5.5040 4.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -5.8068 3.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -6.5840 3.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -6.6548 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -5.9521 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -5.1777 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -5.1115 2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -1.8609 4.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.7088 4.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 0.2606 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.3729 5.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 6.3422 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 7.1204 -1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 6.5965 -1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 7.5970 -2.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8091 6.4965 -2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 6.5571 -2.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 5.4935 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 4.3506 -3.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5769 4.5079 -3.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 3.9357 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 3.1336 -4.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.8217 -3.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 2.3694 -4.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 1.0386 -5.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2655 0.5623 -6.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -0.9193 -6.3285 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0605 -1.5463 -5.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.2354 -7.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 0.9057 -6.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 1.8554 -5.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -0.2457 -6.8039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.8870 -7.3023 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9066 -0.1070 -6.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -1.0399 -8.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.2423 -6.5719 C 0 0 0 0 0 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2.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 -1.4320 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 -0.9165 2.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2756 -0.3705 3.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 -0.3260 3.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.0019 4.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 0.9970 5.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3288 1.0254 6.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 0.4357 7.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 1.2944 7.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 0.7366 8.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -0.6121 8.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -1.4798 8.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 -0.8708 7.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 1.9422 4.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5351 2.7785 4.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4903 1.5587 4.7783 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2433 2.0474 3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3744 3.3793 3.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1003 4.2784 3.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4849 3.7519 2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 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0.00 C+0 HETATM 5 C UNK 0 2.783 4.869 -1.049 0.00 0.00 C+0 HETATM 6 N UNK 0 2.539 4.381 0.191 0.00 0.00 N+0 HETATM 7 C UNK 0 2.999 5.203 1.319 0.00 0.00 C+0 HETATM 8 O UNK 0 3.726 6.135 1.166 0.00 0.00 O+0 HETATM 9 C UNK 0 2.416 4.757 2.656 0.00 0.00 C+0 HETATM 10 C UNK 0 0.970 4.660 2.359 0.00 0.00 C+0 HETATM 11 C UNK 0 2.681 5.988 3.547 0.00 0.00 C+0 HETATM 12 N UNK 0 3.086 3.636 3.053 0.00 0.00 N+0 HETATM 13 C UNK 0 4.319 3.179 3.554 0.00 0.00 C+0 HETATM 14 O UNK 0 5.098 3.972 4.155 0.00 0.00 O+0 HETATM 15 C UNK 0 4.705 1.861 3.303 0.00 0.00 C+0 HETATM 16 C UNK 0 5.378 1.998 1.856 0.00 0.00 C+0 HETATM 17 C UNK 0 6.327 3.081 1.777 0.00 0.00 C+0 HETATM 18 C UNK 0 7.605 3.061 2.433 0.00 0.00 C+0 HETATM 19 N UNK 0 8.797 2.884 1.590 0.00 0.00 N+0 HETATM 20 O UNK 0 7.852 3.137 3.671 0.00 0.00 O+0 HETATM 21 N UNK 0 5.164 0.742 3.842 0.00 0.00 N+0 HETATM 22 C UNK 0 4.511 -0.108 4.806 0.00 0.00 C+0 HETATM 23 O UNK 0 3.651 0.034 5.590 0.00 0.00 O+0 HETATM 24 C UNK 0 5.076 -1.575 4.616 0.00 0.00 C+0 HETATM 25 C UNK 0 5.319 -1.610 3.113 0.00 0.00 C+0 HETATM 26 C UNK 0 6.194 -1.916 5.377 0.00 0.00 C+0 HETATM 27 C UNK 0 6.825 -3.201 4.725 0.00 0.00 C+0 HETATM 28 N UNK 0 3.786 -2.272 4.899 0.00 0.00 N+0 HETATM 29 C UNK 0 2.947 -2.842 4.007 0.00 0.00 C+0 HETATM 30 O UNK 0 2.900 -2.985 2.794 0.00 0.00 O+0 HETATM 31 C UNK 0 1.533 -3.301 4.588 0.00 0.00 C+0 HETATM 32 C UNK 0 0.707 -3.724 3.335 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.465 -4.372 3.751 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.926 -4.641 5.046 0.00 0.00 C+0 HETATM 35 N UNK 0 -1.950 -5.504 4.952 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.233 -5.807 3.659 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.175 -6.584 3.029 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.205 -6.655 1.642 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.306 -5.952 0.890 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.364 -5.178 1.560 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.318 -5.112 2.926 0.00 0.00 C+0 HETATM 42 N UNK 0 0.957 -1.861 4.580 0.00 0.00 N+0 HETATM 43 C UNK 0 0.461 -0.709 4.631 0.00 0.00 C+0 HETATM 44 C UNK 0 0.783 0.261 3.511 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.354 -0.373 5.536 0.00 0.00 O+0 HETATM 46 C UNK 0 2.386 6.342 -1.339 0.00 0.00 C+0 HETATM 47 O UNK 0 3.268 7.120 -1.670 0.00 0.00 O+0 HETATM 48 N UNK 0 1.029 6.596 -1.288 0.00 0.00 N+0 HETATM 49 C UNK 0 0.234 7.597 -2.040 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.809 6.497 -2.479 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.960 6.557 -2.033 0.00 0.00 O+0 HETATM 52 N UNK 0 -0.360 5.494 -3.353 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.184 4.351 -3.490 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.577 4.508 -3.980 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.395 3.936 -1.946 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.570 3.134 -4.058 0.00 0.00 C+0 HETATM 57 O UNK 0 0.584 2.822 -3.576 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.269 2.369 -4.971 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.111 1.039 -5.449 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.265 0.562 -6.206 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.499 -0.919 -6.329 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.061 -1.546 -5.042 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.347 -1.235 -7.484 0.00 0.00 C+0 HETATM 64 C UNK 0 0.257 0.906 -6.124 0.00 0.00 C+0 HETATM 65 O UNK 0 1.072 1.855 -5.978 0.00 0.00 O+0 HETATM 66 N UNK 0 0.579 -0.246 -6.804 0.00 0.00 N+0 HETATM 67 C UNK 0 1.750 -0.887 -7.302 0.00 0.00 C+0 HETATM 68 C UNK 0 2.907 -0.107 -6.510 0.00 0.00 C+0 HETATM 69 C UNK 0 2.164 -1.040 -8.651 0.00 0.00 C+0 HETATM 70 C UNK 0 1.787 -2.242 -6.572 0.00 0.00 C+0 HETATM 71 O UNK 0 2.639 -2.264 -5.611 0.00 0.00 O+0 HETATM 72 N UNK 0 1.018 -3.375 -6.783 0.00 0.00 N+0 HETATM 73 C UNK 0 0.639 -3.922 -8.060 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.556 -4.767 -7.932 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.739 -4.979 -6.468 0.00 0.00 C+0 HETATM 76 C UNK 0 0.305 -4.157 -5.770 0.00 0.00 C+0 HETATM 77 C UNK 0 1.286 -5.106 -5.171 0.00 0.00 C+0 HETATM 78 O UNK 0 2.476 -4.966 -5.698 0.00 0.00 O+0 HETATM 79 N UNK 0 0.978 -5.956 -4.164 0.00 0.00 N+0 HETATM 80 C UNK 0 1.833 -6.901 -3.430 0.00 0.00 C+0 HETATM 81 C UNK 0 1.187 -7.404 -2.227 0.00 0.00 C+0 HETATM 82 C UNK 0 2.095 -8.400 -1.507 0.00 0.00 C+0 HETATM 83 C UNK 0 1.379 -8.793 -0.287 0.00 0.00 C+0 HETATM 84 N UNK 0 1.909 -8.501 1.010 0.00 0.00 N+0 HETATM 85 O UNK 0 0.285 -9.426 -0.334 0.00 0.00 O+0 HETATM 86 C UNK 0 3.001 -5.910 -3.028 0.00 0.00 C+0 HETATM 87 O UNK 0 4.019 -6.059 -3.751 0.00 0.00 O+0 HETATM 88 N UNK 0 2.615 -5.065 -2.030 0.00 0.00 N+0 HETATM 89 C UNK 0 2.988 -3.792 -1.499 0.00 0.00 C+0 HETATM 90 C UNK 0 4.021 -3.558 -0.602 0.00 0.00 C+0 HETATM 91 C UNK 0 3.443 -3.090 -2.898 0.00 0.00 C+0 HETATM 92 C UNK 0 1.592 -3.111 -1.352 0.00 0.00 C+0 HETATM 93 O UNK 0 0.577 -3.836 -1.476 0.00 0.00 O+0 HETATM 94 N UNK 0 1.393 -1.731 -1.096 0.00 0.00 N+0 HETATM 95 C UNK 0 2.159 -0.708 -0.490 0.00 0.00 C+0 HETATM 96 C UNK 0 2.328 0.298 -1.570 0.00 0.00 C+0 HETATM 97 O UNK 0 3.439 0.051 -2.367 0.00 0.00 O+0 HETATM 98 C UNK 0 1.036 0.183 -2.343 0.00 0.00 C+0 HETATM 99 C UNK 0 0.301 -0.970 -1.779 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.771 -0.569 -0.764 0.00 0.00 C+0 HETATM 101 O UNK 0 -0.370 -0.227 0.329 0.00 0.00 O+0 HETATM 102 N UNK 0 -2.040 -0.645 -1.264 0.00 0.00 N+0 HETATM 103 C UNK 0 -3.346 -0.498 -0.644 0.00 0.00 C+0 HETATM 104 C UNK 0 -4.446 -1.048 -1.508 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.529 0.954 -0.503 0.00 0.00 C+0 HETATM 106 C UNK 0 -5.010 1.337 -0.466 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.189 -1.388 0.562 0.00 0.00 C+0 HETATM 108 O UNK 0 -2.063 -2.004 0.715 0.00 0.00 O+0 HETATM 109 N UNK 0 -4.107 -1.679 1.578 0.00 0.00 N+0 HETATM 110 C UNK 0 -4.384 -3.062 2.137 0.00 0.00 C+0 HETATM 111 C UNK 0 -5.900 -2.942 2.391 0.00 0.00 C+0 HETATM 112 C UNK 0 -6.186 -1.432 2.485 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.845 -0.917 2.455 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.276 -0.371 3.768 0.00 0.00 C+0 HETATM 115 O UNK 0 -3.052 -0.326 3.788 0.00 0.00 O+0 HETATM 116 N UNK 0 -5.240 -0.002 4.590 0.00 0.00 N+0 HETATM 117 C UNK 0 -5.287 0.997 5.636 0.00 0.00 C+0 HETATM 118 C UNK 0 -5.329 1.025 7.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -4.053 0.436 7.504 0.00 0.00 C+0 HETATM 120 C UNK 0 -2.943 1.294 7.689 0.00 0.00 C+0 HETATM 121 C UNK 0 -1.770 0.737 8.114 0.00 0.00 C+0 HETATM 122 C UNK 0 -1.616 -0.612 8.284 0.00 0.00 C+0 HETATM 123 C UNK 0 -2.704 -1.480 8.048 0.00 0.00 C+0 HETATM 124 C UNK 0 -3.892 -0.871 7.689 0.00 0.00 C+0 HETATM 125 C UNK 0 -6.117 1.942 4.758 0.00 0.00 C+0 HETATM 126 O UNK 0 -5.535 2.779 4.063 0.00 0.00 O+0 HETATM 127 N UNK 0 -7.490 1.559 4.778 0.00 0.00 N+0 HETATM 128 C UNK 0 -8.243 2.047 3.654 0.00 0.00 C+0 HETATM 129 C UNK 0 -8.374 3.379 3.267 0.00 0.00 C+0 HETATM 130 O UNK 0 -9.100 4.278 3.700 0.00 0.00 O+0 HETATM 131 O UNK 0 -7.485 3.752 2.195 0.00 0.00 O+0 HETATM 132 C UNK 0 -0.556 8.499 -1.225 0.00 0.00 C+0 HETATM 133 C UNK 0 0.295 9.451 -0.384 0.00 0.00 C+0 HETATM 134 O UNK 0 -1.341 9.313 -2.113 0.00 0.00 O+0 HETATM 135 H UNK 0 4.348 5.698 -5.292 0.00 0.00 H+0 HETATM 136 H UNK 0 3.878 4.018 -4.800 0.00 0.00 H+0 HETATM 137 H UNK 0 5.505 4.704 -4.362 0.00 0.00 H+0 HETATM 138 H UNK 0 2.958 6.063 -3.433 0.00 0.00 H+0 HETATM 139 H UNK 0 4.680 6.158 -2.837 0.00 0.00 H+0 HETATM 140 H UNK 0 3.240 3.511 -2.684 0.00 0.00 H+0 HETATM 141 H UNK 0 5.694 3.794 -2.482 0.00 0.00 H+0 HETATM 142 H UNK 0 4.842 2.957 -1.138 0.00 0.00 H+0 HETATM 143 H UNK 0 5.468 4.672 -0.926 0.00 0.00 H+0 HETATM 144 H UNK 0 1.705 4.457 -1.588 0.00 0.00 H+0 HETATM 145 H UNK 0 2.126 3.432 0.457 0.00 0.00 H+0 HETATM 146 H UNK 0 0.419 4.078 3.071 0.00 0.00 H+0 HETATM 147 H UNK 0 0.517 5.713 2.335 0.00 0.00 H+0 HETATM 148 H UNK 0 0.763 4.231 1.333 0.00 0.00 H+0 HETATM 149 H UNK 0 3.775 6.207 3.324 0.00 0.00 H+0 HETATM 150 H UNK 0 2.038 6.766 3.119 0.00 0.00 H+0 HETATM 151 H UNK 0 2.524 5.657 4.561 0.00 0.00 H+0 HETATM 152 H UNK 0 2.332 2.770 3.154 0.00 0.00 H+0 HETATM 153 H UNK 0 3.601 1.357 2.847 0.00 0.00 H+0 HETATM 154 H UNK 0 4.721 1.710 1.101 0.00 0.00 H+0 HETATM 155 H UNK 0 6.123 1.041 1.889 0.00 0.00 H+0 HETATM 156 H UNK 0 5.761 4.060 2.157 0.00 0.00 H+0 HETATM 157 H UNK 0 6.501 3.441 0.718 0.00 0.00 H+0 HETATM 158 H UNK 0 9.408 3.646 1.412 0.00 0.00 H+0 HETATM 159 H UNK 0 8.884 1.934 1.195 0.00 0.00 H+0 HETATM 160 H UNK 0 6.237 0.471 3.725 0.00 0.00 H+0 HETATM 161 H UNK 0 6.257 -1.131 2.872 0.00 0.00 H+0 HETATM 162 H UNK 0 5.396 -2.686 2.871 0.00 0.00 H+0 HETATM 163 H UNK 0 4.430 -1.153 2.594 0.00 0.00 H+0 HETATM 164 H UNK 0 5.866 -2.412 6.381 0.00 0.00 H+0 HETATM 165 H UNK 0 6.971 -1.232 5.696 0.00 0.00 H+0 HETATM 166 H UNK 0 6.038 -3.865 4.467 0.00 0.00 H+0 HETATM 167 H UNK 0 7.625 -3.534 5.311 0.00 0.00 H+0 HETATM 168 H UNK 0 7.288 -2.773 3.736 0.00 0.00 H+0 HETATM 169 H UNK 0 3.574 -2.266 5.948 0.00 0.00 H+0 HETATM 170 H UNK 0 1.562 -3.866 5.335 0.00 0.00 H+0 HETATM 171 H UNK 0 1.269 -3.598 2.512 0.00 0.00 H+0 HETATM 172 H UNK 0 0.125 -2.571 3.258 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.502 -4.159 5.928 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.466 -5.922 5.764 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.822 -7.201 3.604 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.942 -7.237 1.113 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.358 -5.968 -0.182 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.647 -4.653 0.962 0.00 0.00 H+0 HETATM 179 H UNK 0 1.271 -1.773 5.876 0.00 0.00 H+0 HETATM 180 H UNK 0 1.345 1.034 3.843 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.116 0.422 2.974 0.00 0.00 H+0 HETATM 182 H UNK 0 1.489 -0.416 2.855 0.00 0.00 H+0 HETATM 183 H UNK 0 0.455 6.114 -0.490 0.00 0.00 H+0 HETATM 184 H UNK 0 0.815 7.936 -2.830 0.00 0.00 H+0 HETATM 185 H UNK 0 0.541 5.537 -3.862 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.002 3.503 -4.224 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.270 4.864 -3.152 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.641 5.249 -4.788 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.888 4.649 -1.304 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.984 2.963 -1.745 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.443 3.943 -1.694 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.032 2.947 -5.507 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.955 0.325 -4.542 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.198 0.921 -5.620 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.418 1.058 -7.201 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.504 -1.474 -6.355 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.336 -2.608 -5.337 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.065 -1.077 -4.827 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.367 -1.587 -4.262 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.056 -0.539 -8.324 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.222 -2.287 -7.831 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.403 -0.973 -7.237 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.310 -0.688 -7.322 0.00 0.00 H+0 HETATM 204 H UNK 0 2.441 0.212 -5.544 0.00 0.00 H+0 HETATM 205 H UNK 0 3.154 0.749 -7.134 0.00 0.00 H+0 HETATM 206 H UNK 0 3.682 -0.801 -6.338 0.00 0.00 H+0 HETATM 207 H UNK 0 1.347 -0.992 -9.385 0.00 0.00 H+0 HETATM 208 H UNK 0 2.983 -0.313 -8.986 0.00 0.00 H+0 HETATM 209 H UNK 0 2.729 -2.041 -8.809 0.00 0.00 H+0 HETATM 210 H UNK 0 1.530 -4.689 -8.281 0.00 0.00 H+0 HETATM 211 H UNK 0 0.609 -3.214 -8.861 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.485 -4.328 -8.384 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.394 -5.764 -8.459 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.568 -6.068 -6.243 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.764 -4.783 -6.113 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.139 -3.566 -4.948 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.052 -6.015 -3.784 0.00 0.00 H+0 HETATM 218 H UNK 0 2.301 -7.604 -4.081 0.00 0.00 H+0 HETATM 219 H UNK 0 0.280 -7.994 -2.513 0.00 0.00 H+0 HETATM 220 H UNK 0 0.790 -6.681 -1.485 0.00 0.00 H+0 HETATM 221 H UNK 0 3.094 -8.056 -1.376 0.00 0.00 H+0 HETATM 222 H UNK 0 2.133 -9.312 -2.182 0.00 0.00 H+0 HETATM 223 H UNK 0 2.616 -9.082 1.447 0.00 0.00 H+0 HETATM 224 H UNK 0 1.531 -7.648 1.488 0.00 0.00 H+0 HETATM 225 H UNK 0 2.030 -5.582 -1.213 0.00 0.00 H+0 HETATM 226 H UNK 0 4.719 -2.693 -0.924 0.00 0.00 H+0 HETATM 227 H UNK 0 3.723 -3.333 0.463 0.00 0.00 H+0 HETATM 228 H UNK 0 4.740 -4.414 -0.469 0.00 0.00 H+0 HETATM 229 H UNK 0 3.672 -3.915 -3.593 0.00 0.00 H+0 HETATM 230 H UNK 0 4.310 -2.520 -2.719 0.00 0.00 H+0 HETATM 231 H UNK 0 2.529 -2.619 -3.252 0.00 0.00 H+0 HETATM 232 H UNK 0 1.705 -0.261 0.428 0.00 0.00 H+0 HETATM 233 H UNK 0 3.156 -1.050 -0.131 0.00 0.00 H+0 HETATM 234 H UNK 0 2.447 1.290 -1.113 0.00 0.00 H+0 HETATM 235 H UNK 0 4.214 0.334 -1.842 0.00 0.00 H+0 HETATM 236 H UNK 0 0.437 1.077 -2.039 0.00 0.00 H+0 HETATM 237 H UNK 0 1.225 0.081 -3.410 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.121 -1.609 -2.570 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.178 -0.719 -2.347 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.266 -1.491 -0.831 0.00 0.00 H+0 HETATM 241 H UNK 0 -4.873 -0.280 -2.152 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.106 -1.905 -2.116 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.116 1.245 0.555 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.992 1.616 -1.170 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.662 0.463 -0.337 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.197 2.132 0.209 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.236 1.718 -1.552 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.168 -3.773 1.355 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.874 -3.082 3.078 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.445 -3.388 1.580 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.149 -3.356 3.377 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.899 -1.149 3.243 0.00 0.00 H+0 HETATM 253 H UNK 0 -6.695 -1.185 1.455 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.924 0.194 1.924 0.00 0.00 H+0 HETATM 255 H UNK 0 -6.188 -0.610 4.644 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.158 1.499 5.385 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.467 2.056 7.460 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.161 0.423 7.517 0.00 0.00 H+0 HETATM 259 H UNK 0 -3.092 2.340 7.534 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.921 1.426 8.332 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.675 -1.001 8.571 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.601 -2.540 8.117 0.00 0.00 H+0 HETATM 263 H UNK 0 -4.766 -1.548 7.450 0.00 0.00 H+0 HETATM 264 H UNK 0 -7.814 0.982 5.570 0.00 0.00 H+0 HETATM 265 H UNK 0 -8.052 1.318 2.778 0.00 0.00 H+0 HETATM 266 H UNK 0 -9.329 1.587 3.931 0.00 0.00 H+0 HETATM 267 H UNK 0 -7.631 3.784 1.287 0.00 0.00 H+0 HETATM 268 H UNK 0 -1.271 7.991 -0.568 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.251 10.400 -0.342 0.00 0.00 H+0 HETATM 270 H UNK 0 1.278 9.585 -0.919 0.00 0.00 H+0 HETATM 271 H UNK 0 0.443 8.997 0.582 0.00 0.00 H+0 HETATM 272 H UNK 0 -2.268 9.374 -1.810 0.00 0.00 H+0 CONECT 1 2 135 136 137 CONECT 2 1 3 138 139 CONECT 3 2 4 5 140 CONECT 4 3 141 142 143 CONECT 5 3 6 46 144 CONECT 6 5 7 145 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 12 CONECT 10 9 146 147 148 CONECT 11 9 149 150 151 CONECT 12 9 13 152 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 21 153 CONECT 16 15 17 154 155 CONECT 17 16 18 156 157 CONECT 18 17 19 20 CONECT 19 18 158 159 CONECT 20 18 CONECT 21 15 22 160 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 28 CONECT 25 24 161 162 163 CONECT 26 24 27 164 165 CONECT 27 26 166 167 168 CONECT 28 24 29 169 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 42 170 CONECT 32 31 33 171 172 CONECT 33 32 34 41 CONECT 34 33 35 173 CONECT 35 34 36 174 CONECT 36 35 37 41 CONECT 37 36 38 175 CONECT 38 37 39 176 CONECT 39 38 40 177 CONECT 40 39 41 178 CONECT 41 40 33 36 CONECT 42 31 43 179 CONECT 43 42 44 45 CONECT 44 43 180 181 182 CONECT 45 43 CONECT 46 5 47 48 CONECT 47 46 CONECT 48 46 49 183 CONECT 49 48 50 132 184 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 185 CONECT 53 52 54 55 56 CONECT 54 53 186 187 188 CONECT 55 53 189 190 191 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 192 CONECT 59 58 60 64 193 CONECT 60 59 61 194 195 CONECT 61 60 62 63 196 CONECT 62 61 197 198 199 CONECT 63 61 200 201 202 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 203 CONECT 67 66 68 69 70 CONECT 68 67 204 205 206 CONECT 69 67 207 208 209 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 76 CONECT 73 72 74 210 211 CONECT 74 73 75 212 213 CONECT 75 74 76 214 215 CONECT 76 75 77 72 216 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 217 CONECT 80 79 81 86 218 CONECT 81 80 82 219 220 CONECT 82 81 83 221 222 CONECT 83 82 84 85 CONECT 84 83 223 224 CONECT 85 83 CONECT 86 80 87 88 CONECT 87 86 CONECT 88 86 89 225 CONECT 89 88 90 91 92 CONECT 90 89 226 227 228 CONECT 91 89 229 230 231 CONECT 92 89 93 94 CONECT 93 92 CONECT 94 92 95 99 CONECT 95 94 96 232 233 CONECT 96 95 97 98 234 CONECT 97 96 235 CONECT 98 96 99 236 237 CONECT 99 98 100 94 238 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 239 CONECT 103 102 104 105 107 CONECT 104 103 240 241 242 CONECT 105 103 106 243 244 CONECT 106 105 245 246 247 CONECT 107 103 108 109 CONECT 108 107 CONECT 109 107 110 113 CONECT 110 109 111 248 249 CONECT 111 110 112 250 251 CONECT 112 111 113 252 253 CONECT 113 112 114 109 254 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 255 CONECT 117 116 118 125 256 CONECT 118 117 119 257 258 CONECT 119 118 120 124 CONECT 120 119 121 259 CONECT 121 120 122 260 CONECT 122 121 123 261 CONECT 123 122 124 262 CONECT 124 123 119 263 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 264 CONECT 128 127 129 265 266 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 267 CONECT 132 49 133 134 268 CONECT 133 132 269 270 271 CONECT 134 132 272 CONECT 135 1 CONECT 136 1 CONECT 137 1 CONECT 138 2 CONECT 139 2 CONECT 140 3 CONECT 141 4 CONECT 142 4 CONECT 143 4 CONECT 144 5 CONECT 145 6 CONECT 146 10 CONECT 147 10 CONECT 148 10 CONECT 149 11 CONECT 150 11 CONECT 151 11 CONECT 152 12 CONECT 153 15 CONECT 154 16 CONECT 155 16 CONECT 156 17 CONECT 157 17 CONECT 158 19 CONECT 159 19 CONECT 160 21 CONECT 161 25 CONECT 162 25 CONECT 163 25 CONECT 164 26 CONECT 165 26 CONECT 166 27 CONECT 167 27 CONECT 168 27 CONECT 169 28 CONECT 170 31 CONECT 171 32 CONECT 172 32 CONECT 173 34 CONECT 174 35 CONECT 175 37 CONECT 176 38 CONECT 177 39 CONECT 178 40 CONECT 179 42 CONECT 180 44 CONECT 181 44 CONECT 182 44 CONECT 183 48 CONECT 184 49 CONECT 185 52 CONECT 186 54 CONECT 187 54 CONECT 188 54 CONECT 189 55 CONECT 190 55 CONECT 191 55 CONECT 192 58 CONECT 193 59 CONECT 194 60 CONECT 195 60 CONECT 196 61 CONECT 197 62 CONECT 198 62 CONECT 199 62 CONECT 200 63 CONECT 201 63 CONECT 202 63 CONECT 203 66 CONECT 204 68 CONECT 205 68 CONECT 206 68 CONECT 207 69 CONECT 208 69 CONECT 209 69 CONECT 210 73 CONECT 211 73 CONECT 212 74 CONECT 213 74 CONECT 214 75 CONECT 215 75 CONECT 216 76 CONECT 217 79 CONECT 218 80 CONECT 219 81 CONECT 220 81 CONECT 221 82 CONECT 222 82 CONECT 223 84 CONECT 224 84 CONECT 225 88 CONECT 226 90 CONECT 227 90 CONECT 228 90 CONECT 229 91 CONECT 230 91 CONECT 231 91 CONECT 232 95 CONECT 233 95 CONECT 234 96 CONECT 235 97 CONECT 236 98 CONECT 237 98 CONECT 238 99 CONECT 239 102 CONECT 240 104 CONECT 241 104 CONECT 242 104 CONECT 243 105 CONECT 244 105 CONECT 245 106 CONECT 246 106 CONECT 247 106 CONECT 248 110 CONECT 249 110 CONECT 250 111 CONECT 251 111 CONECT 252 112 CONECT 253 112 CONECT 254 113 CONECT 255 116 CONECT 256 117 CONECT 257 118 CONECT 258 118 CONECT 259 120 CONECT 260 121 CONECT 261 122 CONECT 262 123 CONECT 263 124 CONECT 264 127 CONECT 265 128 CONECT 266 128 CONECT 267 131 CONECT 268 132 CONECT 269 133 CONECT 270 133 CONECT 271 133 CONECT 272 134 MASTER 0 0 0 0 0 0 0 0 272 0 554 0 END SMILES for NP0023371 (XR586)[H]OC(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@](N([H])C(=O)[C@]2([H])N(C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(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@]([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([H])([H])[H])C([H])([H])C4=C([H])N([H])C5=C([H])C([H])=C([H])C([H])=C45)(C([H])([H])[H])C([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([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])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0023371 (XR586)InChI=1S/C91H138N20O23/c1-19-49(6)68(102-81(130)87(11,12)103-72(121)58(36-38-66(93)116)99-82(131)90(17,20-2)107-74(123)61(96-51(8)113)43-53-45-94-56-32-26-25-31-55(53)56)78(127)101-69(50(7)112)79(128)106-86(9,10)80(129)100-59(41-48(4)5)73(122)105-88(13,14)83(132)109-39-27-33-62(109)75(124)97-57(35-37-65(92)115)71(120)104-89(15,16)84(133)111-47-54(114)44-64(111)77(126)108-91(18,21-3)85(134)110-40-28-34-63(110)76(125)98-60(70(119)95-46-67(117)118)42-52-29-23-22-24-30-52/h22-26,29-32,45,48-50,54,57-64,68-69,94,112,114H,19-21,27-28,33-44,46-47H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,119)(H,96,113)(H,97,124)(H,98,125)(H,99,131)(H,100,129)(H,101,127)(H,102,130)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,126)(H,117,118)/t49-,50-,54+,57-,58-,59+,60-,61+,62+,63+,64-,68-,69-,90-,91-/m1/s1 3D Structure for NP0023371 (XR586) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C91H138N20O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1880.2220 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1879.02437 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[2-({1-[(2R)-2-{[(2R,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R,3R)-2-[(3R)-2-(2-{4-carbamoyl-2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido]butanamido}-2-methylpropanamido)-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [2-({1-[(2R)-2-{[(2R,4S)-1-{2-[(2R)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2R,3R)-2-[(3R)-2-(2-{4-carbamoyl-2-[(2R)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido]butanamido}-2-methylpropanamido)-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(CC)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C91H138N20O23/c1-19-49(6)68(102-81(130)87(11,12)103-72(121)58(36-38-66(93)116)99-82(131)90(17,20-2)107-74(123)61(96-51(8)113)43-53-45-94-56-32-26-25-31-55(53)56)78(127)101-69(50(7)112)79(128)106-86(9,10)80(129)100-59(41-48(4)5)73(122)105-88(13,14)83(132)109-39-27-33-62(109)75(124)97-57(35-37-65(92)115)71(120)104-89(15,16)84(133)111-47-54(114)44-64(111)77(126)108-91(18,21-3)85(134)110-40-28-34-63(110)76(125)98-60(70(119)95-46-67(117)118)42-52-29-23-22-24-30-52/h22-26,29-32,45,48-50,54,57-64,68-69,94,112,114H,19-21,27-28,33-44,46-47H2,1-18H3,(H2,92,115)(H2,93,116)(H,95,119)(H,96,113)(H,97,124)(H,98,125)(H,99,131)(H,100,129)(H,101,127)(H,102,130)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,126)(H,117,118) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OZZXZSLMIVNRAL-UHFFFAOYSA-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 | NPA009299 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444566 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585674 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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