data_6N5 # _chem_comp.id 6N5 _chem_comp.name "~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H43 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-30 _chem_comp.pdbx_modified_date 2016-11-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 613.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6N5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5L52 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6N5 C4 C1 C 0 1 Y N N 7.968 -133.674 14.139 4.370 -3.575 2.516 C4 6N5 1 6N5 C5 C2 C 0 1 Y N N 8.857 -134.600 13.585 4.857 -2.853 1.442 C5 6N5 2 6N5 C6 C3 C 0 1 Y N N 9.862 -134.179 12.700 5.754 -1.822 1.652 C6 6N5 3 6N5 C7 C4 C 0 1 N N N 10.821 -135.015 12.065 6.284 -1.036 0.481 C7 6N5 4 6N5 C8 C5 C 0 1 N N S 10.805 -136.471 12.532 5.367 0.159 0.212 C8 6N5 5 6N5 C10 C6 C 0 1 N N R 11.402 -138.906 11.439 7.306 1.579 -0.471 C10 6N5 6 6N5 C24 C7 C 0 1 N N S 11.767 -136.993 16.161 1.593 -0.041 -0.394 C24 6N5 7 6N5 C26 C8 C 0 1 N N N 10.883 -136.283 18.342 -0.693 0.622 0.129 C26 6N5 8 6N5 C59 C9 C 0 1 N N N 10.859 -138.830 24.392 -6.976 3.098 -0.181 C59 6N5 9 6N5 C58 C10 C 0 1 N N N 11.497 -137.458 24.111 -6.767 1.746 0.453 C58 6N5 10 6N5 C57 C11 C 0 1 N N N 12.215 -136.811 25.023 -7.759 0.904 0.855 C57 6N5 11 6N5 C56 C12 C 0 1 N N N 12.545 -137.135 26.280 -9.224 1.016 0.812 C56 6N5 12 6N5 C55 C13 C 0 1 N N N 13.318 -136.278 27.053 -9.997 0.040 1.276 C55 6N5 13 6N5 C54 C14 C 0 1 N N N 13.743 -135.083 26.489 -9.373 -1.204 1.857 C54 6N5 14 6N5 C53 C15 C 0 1 N N N 13.374 -134.798 25.177 -7.867 -1.320 1.901 C53 6N5 15 6N5 C52 C16 C 0 1 N N N 12.633 -135.663 24.471 -7.114 -0.304 1.418 C52 6N5 16 6N5 C51 C17 C 0 1 N N N 12.132 -135.552 23.199 -5.669 -0.100 1.313 C51 6N5 17 6N5 C50 C18 C 0 1 N N N 11.452 -136.760 22.968 -5.471 1.133 0.726 C50 6N5 18 6N5 C60 C19 C 0 1 N N N 10.772 -137.136 21.858 -4.161 1.738 0.430 C60 6N5 19 6N5 O61 O1 O 0 1 N N N 10.180 -138.215 21.827 -4.098 2.875 0.003 O61 6N5 20 6N5 N28 N1 N 0 1 N N N 10.774 -136.319 20.782 -3.031 1.032 0.634 N28 6N5 21 6N5 C27 C20 C 0 1 N N S 10.063 -136.720 19.546 -1.725 1.671 0.452 C27 6N5 22 6N5 C38 C21 C 0 1 N N N 8.663 -136.107 19.476 -1.329 2.397 1.739 C38 6N5 23 6N5 O39 O2 O 0 1 N N N 11.446 -135.188 18.331 -1.016 -0.545 0.058 O39 6N5 24 6N5 N25 N2 N 0 1 N N N 10.949 -137.199 17.360 0.589 0.979 -0.080 N25 6N5 25 6N5 C40 C22 C 0 1 N N N 12.834 -138.066 16.103 1.579 -0.324 -1.898 C40 6N5 26 6N5 C41 C23 C 0 1 Y N N 13.674 -137.789 17.195 0.256 -0.934 -2.282 C41 6N5 27 6N5 C48 C24 C 0 1 Y N N 13.342 -138.257 18.468 -0.795 -0.120 -2.660 C48 6N5 28 6N5 C47 C25 C 0 1 Y N N 14.155 -137.975 19.557 -2.009 -0.677 -3.013 C47 6N5 29 6N5 C44 C26 C 0 1 Y N N 15.313 -137.220 19.388 -2.173 -2.055 -2.988 C44 6N5 30 6N5 O45 O3 O 0 1 N N N 16.116 -136.947 20.459 -3.366 -2.605 -3.335 O45 6N5 31 6N5 C46 C27 C 0 1 N N N 15.487 -136.096 21.435 -3.462 -4.030 -3.286 C46 6N5 32 6N5 C43 C28 C 0 1 Y N N 15.652 -136.751 18.120 -1.116 -2.869 -2.609 C43 6N5 33 6N5 C42 C29 C 0 1 Y N N 14.835 -137.032 17.027 0.098 -2.308 -2.262 C42 6N5 34 6N5 C23 C30 C 0 1 N N N 10.892 -137.076 14.922 2.957 0.454 0.012 C23 6N5 35 6N5 O49 O4 O 0 1 N N N 9.786 -137.611 14.960 3.079 1.551 0.514 O49 6N5 36 6N5 N22 N3 N 0 1 N N N 11.456 -136.528 13.840 4.041 -0.322 -0.183 N22 6N5 37 6N5 C3 C31 C 0 1 Y N N 8.054 -132.319 13.826 4.776 -3.263 3.800 C3 6N5 38 6N5 C2 C32 C 0 1 Y N N 9.039 -131.888 12.945 5.672 -2.231 4.009 C2 6N5 39 6N5 C1 C33 C 0 1 Y N N 9.927 -132.813 12.394 6.164 -1.513 2.935 C1 6N5 40 6N5 C9 C34 C 0 1 N N S 11.620 -137.282 11.509 5.957 1.011 -0.914 C9 6N5 41 6N5 O21 O5 O 0 1 N N N 13.009 -136.984 11.680 5.064 2.085 -1.216 O21 6N5 42 6N5 C11 C35 C 0 1 N N N 10.063 -139.408 12.089 7.097 2.529 0.710 C11 6N5 43 6N5 C12 C36 C 0 1 N N N 12.552 -139.585 12.174 7.944 2.343 -1.633 C12 6N5 44 6N5 O13 O6 O 0 1 N N N 12.207 -139.521 13.561 9.260 2.760 -1.263 O13 6N5 45 6N5 H1 H1 H 0 1 N N N 7.202 -134.014 14.820 3.670 -4.381 2.352 H1 6N5 46 6N5 H2 H2 H 0 1 N N N 8.770 -135.646 13.840 4.536 -3.095 0.439 H2 6N5 47 6N5 H3 H3 H 0 1 N N N 11.821 -134.602 12.263 7.289 -0.679 0.709 H3 6N5 48 6N5 H4 H4 H 0 1 N N N 10.626 -135.000 10.982 6.317 -1.675 -0.401 H4 6N5 49 6N5 H5 H5 H 0 1 N N N 9.772 -136.847 12.581 5.281 0.762 1.116 H5 6N5 50 6N5 H6 H6 H 0 1 N N N 11.417 -139.206 10.381 7.962 0.763 -0.169 H6 6N5 51 6N5 H7 H7 H 0 1 N N N 12.248 -136.004 16.200 1.362 -0.957 0.150 H7 6N5 52 6N5 H8 H8 H 0 1 N N N 11.078 -139.132 25.427 -6.935 3.869 0.587 H8 6N5 53 6N5 H9 H9 H 0 1 N N N 9.770 -138.763 24.253 -6.193 3.277 -0.919 H9 6N5 54 6N5 H10 H10 H 0 1 N N N 11.273 -139.576 23.697 -7.949 3.123 -0.671 H10 6N5 55 6N5 H11 H11 H 0 1 N N N 12.207 -138.072 26.697 -9.678 1.904 0.398 H11 6N5 56 6N5 H12 H12 H 0 1 N N N 13.582 -136.535 28.068 -11.071 0.138 1.238 H12 6N5 57 6N5 H13 H13 H 0 1 N N N 14.842 -135.080 26.525 -9.739 -1.309 2.878 H13 6N5 58 6N5 H14 H14 H 0 1 N N N 13.354 -134.270 27.119 -9.750 -2.056 1.290 H14 6N5 59 6N5 H15 H15 H 0 1 N N N 13.688 -133.870 24.723 -7.398 -2.201 2.312 H15 6N5 60 6N5 H16 H16 H 0 1 N N N 12.237 -134.717 22.522 -4.900 -0.789 1.631 H16 6N5 61 6N5 H17 H17 H 0 1 N N N 11.256 -135.443 20.820 -3.082 0.101 0.901 H17 6N5 62 6N5 H18 H18 H 0 1 N N N 9.966 -137.815 19.525 -1.782 2.388 -0.367 H18 6N5 63 6N5 H19 H19 H 0 1 N N N 8.077 -136.428 20.350 -1.272 1.680 2.558 H19 6N5 64 6N5 H20 H20 H 0 1 N N N 8.743 -135.010 19.471 -0.357 2.872 1.604 H20 6N5 65 6N5 H21 H21 H 0 1 N N N 8.162 -136.442 18.556 -2.075 3.156 1.973 H21 6N5 66 6N5 H22 H22 H 0 1 N N N 10.425 -138.046 17.450 0.848 1.912 -0.023 H22 6N5 67 6N5 H23 H23 H 0 1 N N N 12.385 -139.066 16.202 1.722 0.608 -2.444 H23 6N5 68 6N5 H24 H24 H 0 1 N N N 13.393 -138.007 15.158 2.384 -1.016 -2.144 H24 6N5 69 6N5 H25 H25 H 0 1 N N N 12.445 -138.843 18.606 -0.668 0.952 -2.680 H25 6N5 70 6N5 H26 H26 H 0 1 N N N 13.889 -138.342 20.537 -2.831 -0.041 -3.308 H26 6N5 71 6N5 H27 H27 H 0 1 N N N 16.183 -135.915 22.268 -2.729 -4.467 -3.965 H27 6N5 72 6N5 H28 H28 H 0 1 N N N 15.219 -135.137 20.967 -3.266 -4.372 -2.270 H28 6N5 73 6N5 H29 H29 H 0 1 N N N 14.578 -136.585 21.816 -4.464 -4.337 -3.586 H29 6N5 74 6N5 H30 H30 H 0 1 N N N 16.551 -136.168 17.984 -1.241 -3.942 -2.588 H30 6N5 75 6N5 H31 H31 H 0 1 N N N 15.100 -136.663 16.047 0.922 -2.942 -1.971 H31 6N5 76 6N5 H32 H32 H 0 1 N N N 12.372 -136.136 13.930 3.943 -1.200 -0.584 H32 6N5 77 6N5 H33 H33 H 0 1 N N N 7.364 -131.612 14.263 4.393 -3.824 4.639 H33 6N5 78 6N5 H34 H34 H 0 1 N N N 9.117 -130.842 12.688 5.989 -1.987 5.012 H34 6N5 79 6N5 H35 H35 H 0 1 N N N 10.688 -132.465 11.711 6.864 -0.708 3.099 H35 6N5 80 6N5 H36 H36 H 0 1 N N N 11.323 -136.910 10.517 6.096 0.394 -1.802 H36 6N5 81 6N5 H37 H37 H 0 1 N N N 13.129 -136.042 11.720 4.186 1.798 -1.505 H37 6N5 82 6N5 H38 H38 H 0 1 N N N 9.999 -140.502 11.998 8.059 2.934 1.026 H38 6N5 83 6N5 H39 H39 H 0 1 N N N 10.044 -139.127 13.152 6.441 3.345 0.408 H39 6N5 84 6N5 H40 H40 H 0 1 N N N 9.209 -138.946 11.572 6.642 1.985 1.538 H40 6N5 85 6N5 H41 H41 H 0 1 N N N 12.651 -140.632 11.850 8.001 1.694 -2.507 H41 6N5 86 6N5 H42 H42 H 0 1 N N N 13.496 -139.052 11.987 7.339 3.218 -1.869 H42 6N5 87 6N5 H43 H43 H 0 1 N N N 12.891 -139.932 14.077 9.725 3.252 -1.954 H43 6N5 88 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6N5 C10 C9 SING N N 1 6N5 C10 C11 SING N N 2 6N5 C10 C12 SING N N 3 6N5 C9 O21 SING N N 4 6N5 C9 C8 SING N N 5 6N5 C7 C8 SING N N 6 6N5 C7 C6 SING N N 7 6N5 C12 O13 SING N N 8 6N5 C1 C6 DOUB Y N 9 6N5 C1 C2 SING Y N 10 6N5 C8 N22 SING N N 11 6N5 C6 C5 SING Y N 12 6N5 C2 C3 DOUB Y N 13 6N5 C5 C4 DOUB Y N 14 6N5 C3 C4 SING Y N 15 6N5 N22 C23 SING N N 16 6N5 C23 O49 DOUB N N 17 6N5 C23 C24 SING N N 18 6N5 C40 C24 SING N N 19 6N5 C40 C41 SING N N 20 6N5 C24 N25 SING N N 21 6N5 C42 C41 SING Y N 22 6N5 C42 C43 DOUB Y N 23 6N5 C41 C48 DOUB Y N 24 6N5 N25 C26 SING N N 25 6N5 C43 C44 SING Y N 26 6N5 O39 C26 DOUB N N 27 6N5 C26 C27 SING N N 28 6N5 C48 C47 SING Y N 29 6N5 C44 C47 DOUB Y N 30 6N5 C44 O45 SING N N 31 6N5 C38 C27 SING N N 32 6N5 C27 N28 SING N N 33 6N5 O45 C46 SING N N 34 6N5 N28 C60 SING N N 35 6N5 O61 C60 DOUB N N 36 6N5 C60 C50 SING N N 37 6N5 C50 C51 DOUB N N 38 6N5 C50 C58 SING N N 39 6N5 C51 C52 SING N N 40 6N5 C58 C59 SING N N 41 6N5 C58 C57 DOUB N N 42 6N5 C52 C57 SING N N 43 6N5 C52 C53 DOUB N N 44 6N5 C57 C56 SING N N 45 6N5 C53 C54 SING N N 46 6N5 C56 C55 DOUB N N 47 6N5 C54 C55 SING N N 48 6N5 C4 H1 SING N N 49 6N5 C5 H2 SING N N 50 6N5 C7 H3 SING N N 51 6N5 C7 H4 SING N N 52 6N5 C8 H5 SING N N 53 6N5 C10 H6 SING N N 54 6N5 C24 H7 SING N N 55 6N5 C59 H8 SING N N 56 6N5 C59 H9 SING N N 57 6N5 C59 H10 SING N N 58 6N5 C56 H11 SING N N 59 6N5 C55 H12 SING N N 60 6N5 C54 H13 SING N N 61 6N5 C54 H14 SING N N 62 6N5 C53 H15 SING N N 63 6N5 C51 H16 SING N N 64 6N5 N28 H17 SING N N 65 6N5 C27 H18 SING N N 66 6N5 C38 H19 SING N N 67 6N5 C38 H20 SING N N 68 6N5 C38 H21 SING N N 69 6N5 N25 H22 SING N N 70 6N5 C40 H23 SING N N 71 6N5 C40 H24 SING N N 72 6N5 C48 H25 SING N N 73 6N5 C47 H26 SING N N 74 6N5 C46 H27 SING N N 75 6N5 C46 H28 SING N N 76 6N5 C46 H29 SING N N 77 6N5 C43 H30 SING N N 78 6N5 C42 H31 SING N N 79 6N5 N22 H32 SING N N 80 6N5 C3 H33 SING N N 81 6N5 C2 H34 SING N N 82 6N5 C1 H35 SING N N 83 6N5 C9 H36 SING N N 84 6N5 O21 H37 SING N N 85 6N5 C11 H38 SING N N 86 6N5 C11 H39 SING N N 87 6N5 C11 H40 SING N N 88 6N5 C12 H41 SING N N 89 6N5 C12 H42 SING N N 90 6N5 O13 H43 SING N N 91 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6N5 InChI InChI 1.03 ;InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24+,31+,32+,33+/m1/s1 ; 6N5 InChIKey InChI 1.03 RLIQDSPMEVUJOV-CFPFVMHBSA-N 6N5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1" 6N5 SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1" 6N5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C2C=CCC=C2C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O" 6N5 SMILES "OpenEye OEToolkits" 2.0.5 "CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6N5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6N5 "Create component" 2016-05-30 EBI 6N5 "Initial release" 2016-11-09 RCSB #