data_EOY # _chem_comp.id EOY _chem_comp.name "1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H34 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-24 _chem_comp.pdbx_modified_date 2018-08-10 _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 544.087 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EOY _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 6C7G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 EOY C4 C1 C 0 1 Y N N 7.411 5.368 3.630 1.074 1.237 0.227 C4 EOY 1 EOY C5 C2 C 0 1 Y N N 8.482 6.192 3.876 -0.044 2.042 0.444 C5 EOY 2 EOY C6 C3 C 0 1 Y N N 8.879 6.547 5.145 0.113 3.350 0.918 C6 EOY 3 EOY C8 C4 C 0 1 Y N N 5.390 3.969 6.957 4.797 2.828 1.019 C8 EOY 4 EOY C17 C5 C 0 1 Y N N 5.315 3.450 2.024 2.665 -1.285 -0.571 C17 EOY 5 EOY C20 C6 C 0 1 Y N N 5.910 3.348 -0.704 0.740 -3.123 -1.349 C20 EOY 6 EOY C21 C7 C 0 1 Y N N 6.773 2.803 0.216 1.290 -2.265 -2.284 C21 EOY 7 EOY C22 C8 C 0 1 Y N N 6.474 2.848 1.560 2.249 -1.347 -1.904 C22 EOY 8 EOY C26 C9 C 0 1 N N N 2.449 6.214 -1.710 -0.877 -5.696 1.580 C26 EOY 9 EOY C28 C10 C 0 1 N N N 1.753 7.459 -1.216 -2.024 -6.589 1.102 C28 EOY 10 EOY C1 C11 C 0 1 Y N N 8.161 6.037 6.200 1.355 3.849 1.171 C1 EOY 11 EOY C18 C12 C 0 1 Y N N 4.452 3.994 1.092 2.112 -2.155 0.368 C18 EOY 12 EOY C2 C13 C 0 1 Y N N 7.083 5.204 5.998 2.491 3.055 0.959 C2 EOY 13 EOY C3 C14 C 0 1 Y N N 6.725 4.873 4.708 2.340 1.738 0.482 C3 EOY 14 EOY C19 C15 C 0 1 Y N N 4.759 3.947 -0.255 1.151 -3.072 -0.024 C19 EOY 15 EOY C16 C16 C 0 1 Y N N 4.984 3.461 3.450 3.691 -0.304 -0.160 C16 EOY 16 EOY C9 C17 C 0 1 Y N N 4.965 3.590 5.642 4.706 1.502 0.542 C9 EOY 17 EOY C11 C18 C 0 1 N N N 9.192 6.720 2.712 -1.396 1.513 0.174 C11 EOY 18 EOY C33 C19 C 0 1 N N N 12.102 10.924 1.261 -5.580 -0.405 -0.763 C33 EOY 19 EOY C35 C20 C 0 1 N N N 10.260 10.575 -0.330 -6.369 1.899 -1.321 C35 EOY 20 EOY C38 C21 C 0 1 N N N 12.133 8.985 -0.251 -6.513 1.064 1.029 C38 EOY 21 EOY C39 C22 C 0 1 N N N 9.884 10.245 2.074 -3.927 1.371 -1.359 C39 EOY 22 EOY C31 C23 C 0 1 N N N 11.751 8.660 2.154 -4.071 0.537 0.991 C31 EOY 23 EOY C37 C24 C 0 1 N N N 9.912 8.310 0.563 -4.860 2.841 0.433 C37 EOY 24 EOY C34 C25 C 0 1 N N N 10.616 11.072 1.048 -5.328 0.824 -1.639 C34 EOY 25 EOY C32 C26 C 0 1 N N N 12.498 9.475 1.128 -5.472 -0.011 0.711 C32 EOY 26 EOY C36 C27 C 0 1 N N N 10.647 9.125 -0.472 -6.261 2.293 0.153 C36 EOY 27 EOY C30 C28 C 0 1 N N N 10.263 8.790 1.948 -3.819 1.765 0.115 C30 EOY 28 EOY C12 C29 C 0 1 N N N 4.642 3.443 8.142 6.151 3.422 1.312 C12 EOY 29 EOY C27 C30 C 0 1 N N N 1.453 5.102 -1.907 0.271 -6.570 2.089 C27 EOY 30 EOY C25 C31 C 0 1 N N N 3.487 5.737 -0.724 -0.384 -4.833 0.417 C25 EOY 31 EOY N15 N1 N 0 1 Y N N 3.969 2.752 3.915 4.999 -0.495 -0.148 N15 EOY 32 EOY N14 N2 N 0 1 Y N N 3.950 2.841 5.284 5.596 0.567 0.266 N14 EOY 33 EOY N7 N3 N 0 1 Y N N 6.411 4.736 7.129 3.723 3.547 1.208 N7 EOY 34 EOY N10 N4 N 0 1 Y N N 5.627 4.023 4.529 3.467 0.964 0.276 N10 EOY 35 EOY N29 N5 N 0 1 N N N 9.562 8.020 2.943 -2.478 2.290 0.384 N29 EOY 36 EOY O13 O1 O 0 1 N N N 9.316 6.077 1.677 -1.534 0.377 -0.238 O13 EOY 37 EOY O24 O2 O 0 1 N N N 3.915 4.472 -1.217 0.607 -3.917 0.890 O24 EOY 38 EOY CL3 CL1 CL 0 0 N N N 7.641 2.124 2.618 2.937 -0.272 -3.080 CL3 EOY 39 EOY H1 H1 H 0 1 N N N 7.119 5.119 2.621 0.953 0.227 -0.134 H1 EOY 40 EOY H2 H2 H 0 1 N N N 9.723 7.202 5.306 -0.757 3.968 1.084 H2 EOY 41 EOY H3 H3 H 0 1 N N N 6.133 3.306 -1.760 -0.010 -3.839 -1.652 H3 EOY 42 EOY H4 H4 H 0 1 N N N 7.689 2.338 -0.116 0.966 -2.311 -3.313 H4 EOY 43 EOY H5 H5 H 0 1 N N N 2.939 6.433 -2.670 -1.229 -5.053 2.386 H5 EOY 44 EOY H6 H6 H 0 1 N N N 2.492 8.262 -1.077 -1.671 -7.232 0.295 H6 EOY 45 EOY H7 H7 H 0 1 N N N 1.002 7.776 -1.954 -2.375 -7.204 1.930 H7 EOY 46 EOY H8 H8 H 0 1 N N N 1.258 7.246 -0.257 -2.842 -5.967 0.739 H8 EOY 47 EOY H9 H9 H 0 1 N N N 8.448 6.295 7.209 1.465 4.860 1.536 H9 EOY 48 EOY H10 H10 H 0 1 N N N 3.533 4.458 1.418 2.433 -2.115 1.399 H10 EOY 49 EOY H11 H11 H 0 1 N N N 12.639 11.519 0.508 -6.578 -0.795 -0.963 H11 EOY 50 EOY H12 H12 H 0 1 N N N 12.364 11.283 2.267 -4.839 -1.171 -0.990 H12 EOY 51 EOY H13 H13 H 0 1 N N N 10.798 11.171 -1.082 -6.189 2.775 -1.945 H13 EOY 52 EOY H14 H14 H 0 1 N N N 9.176 10.680 -0.486 -7.367 1.509 -1.521 H14 EOY 53 EOY H15 H15 H 0 1 N N N 12.418 7.927 -0.349 -7.511 0.674 0.830 H15 EOY 54 EOY H16 H16 H 0 1 N N N 12.671 9.581 -1.003 -6.436 1.345 2.080 H16 EOY 55 EOY H17 H17 H 0 1 N N N 10.147 10.602 3.081 -3.186 0.605 -1.586 H17 EOY 56 EOY H18 H18 H 0 1 N N N 8.800 10.352 1.919 -3.748 2.247 -1.983 H18 EOY 57 EOY H19 H19 H 0 1 N N N 12.039 7.603 2.057 -3.994 0.817 2.042 H19 EOY 58 EOY H20 H20 H 0 1 N N N 12.010 9.020 3.161 -3.329 -0.229 0.765 H20 EOY 59 EOY H21 H21 H 0 1 N N N 8.828 8.415 0.406 -4.681 3.716 -0.191 H21 EOY 60 EOY H22 H22 H 0 1 N N N 10.197 7.252 0.462 -4.783 3.121 1.484 H22 EOY 61 EOY H23 H23 H 0 1 N N N 10.329 12.129 1.148 -5.405 0.543 -2.690 H23 EOY 62 EOY H24 H24 H 0 1 N N N 13.581 9.369 1.286 -5.651 -0.886 1.335 H24 EOY 63 EOY H25 H25 H 0 1 N N N 10.386 8.768 -1.479 -7.003 3.059 0.380 H25 EOY 64 EOY H26 H26 H 0 1 N N N 5.108 3.816 9.066 6.030 4.445 1.667 H26 EOY 65 EOY H27 H27 H 0 1 N N N 3.597 3.782 8.096 6.650 2.828 2.078 H27 EOY 66 EOY H28 H28 H 0 1 N N N 4.671 2.343 8.135 6.752 3.421 0.402 H28 EOY 67 EOY H29 H29 H 0 1 N N N 1.974 4.202 -2.267 0.624 -7.213 1.283 H29 EOY 68 EOY H30 H30 H 0 1 N N N 0.957 4.881 -0.951 1.088 -5.933 2.430 H30 EOY 69 EOY H31 H31 H 0 1 N N N 0.701 5.411 -2.648 -0.080 -7.185 2.918 H31 EOY 70 EOY H32 H32 H 0 1 N N N 4.331 6.441 -0.682 0.050 -5.472 -0.352 H32 EOY 71 EOY H33 H33 H 0 1 N N N 3.047 5.632 0.279 -1.222 -4.276 -0.003 H33 EOY 72 EOY H34 H34 H 0 1 N N N 9.340 8.443 3.822 -2.368 3.196 0.712 H34 EOY 73 # 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 EOY C27 C26 SING N N 1 EOY C26 C28 SING N N 2 EOY C26 C25 SING N N 3 EOY O24 C25 SING N N 4 EOY O24 C19 SING N N 5 EOY C20 C19 DOUB Y N 6 EOY C20 C21 SING Y N 7 EOY C36 C35 SING N N 8 EOY C36 C38 SING N N 9 EOY C36 C37 SING N N 10 EOY C35 C34 SING N N 11 EOY C19 C18 SING Y N 12 EOY C38 C32 SING N N 13 EOY C21 C22 DOUB Y N 14 EOY C37 C30 SING N N 15 EOY C34 C33 SING N N 16 EOY C34 C39 SING N N 17 EOY C18 C17 DOUB Y N 18 EOY C32 C33 SING N N 19 EOY C32 C31 SING N N 20 EOY C22 C17 SING Y N 21 EOY C22 CL3 SING N N 22 EOY O13 C11 DOUB N N 23 EOY C30 C39 SING N N 24 EOY C30 C31 SING N N 25 EOY C30 N29 SING N N 26 EOY C17 C16 SING N N 27 EOY C11 N29 SING N N 28 EOY C11 C5 SING N N 29 EOY C16 N15 DOUB Y N 30 EOY C16 N10 SING Y N 31 EOY C4 C5 DOUB Y N 32 EOY C4 C3 SING Y N 33 EOY C5 C6 SING Y N 34 EOY N15 N14 SING Y N 35 EOY N10 C3 SING Y N 36 EOY N10 C9 SING Y N 37 EOY C3 C2 DOUB Y N 38 EOY C6 C1 DOUB Y N 39 EOY N14 C9 DOUB Y N 40 EOY C9 C8 SING Y N 41 EOY C2 C1 SING Y N 42 EOY C2 N7 SING Y N 43 EOY C8 N7 DOUB Y N 44 EOY C8 C12 SING N N 45 EOY C4 H1 SING N N 46 EOY C6 H2 SING N N 47 EOY C20 H3 SING N N 48 EOY C21 H4 SING N N 49 EOY C26 H5 SING N N 50 EOY C28 H6 SING N N 51 EOY C28 H7 SING N N 52 EOY C28 H8 SING N N 53 EOY C1 H9 SING N N 54 EOY C18 H10 SING N N 55 EOY C33 H11 SING N N 56 EOY C33 H12 SING N N 57 EOY C35 H13 SING N N 58 EOY C35 H14 SING N N 59 EOY C38 H15 SING N N 60 EOY C38 H16 SING N N 61 EOY C39 H17 SING N N 62 EOY C39 H18 SING N N 63 EOY C31 H19 SING N N 64 EOY C31 H20 SING N N 65 EOY C37 H21 SING N N 66 EOY C37 H22 SING N N 67 EOY C34 H23 SING N N 68 EOY C32 H24 SING N N 69 EOY C36 H25 SING N N 70 EOY C12 H26 SING N N 71 EOY C12 H27 SING N N 72 EOY C12 H28 SING N N 73 EOY C27 H29 SING N N 74 EOY C27 H30 SING N N 75 EOY C27 H31 SING N N 76 EOY C25 H32 SING N N 77 EOY C25 H33 SING N N 78 EOY N29 H34 SING N N 79 # 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 EOY SMILES ACDLabs 12.01 "c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC76CC5CC(CC(C5)C6)C7)=O" EOY InChI InChI 1.03 "InChI=1S/C31H34ClN5O2/c1-17(2)16-39-23-5-6-25(32)24(12-23)29-36-35-28-18(3)33-26-7-4-22(11-27(26)37(28)29)30(38)34-31-13-19-8-20(14-31)10-21(9-19)15-31/h4-7,11-12,17,19-21H,8-10,13-16H2,1-3H3,(H,34,38)/t19-,20+,21-,31-" EOY InChIKey InChI 1.03 HLCSPSNDQLWXBW-YAUPNFBRSA-N EOY SMILES_CANONICAL CACTVS 3.385 "CC(C)COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC7CC(CC(C7)C5)C6" EOY SMILES CACTVS 3.385 "CC(C)COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC7CC(CC(C7)C5)C6" EOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7cc(ccc7Cl)OCC(C)C" EOY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7cc(ccc7Cl)OCC(C)C" # 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 EOY "SYSTEMATIC NAME" ACDLabs 12.01 "1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide" EOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1-adamantyl)-1-[2-chloranyl-5-(2-methylpropoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-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 EOY "Create component" 2018-01-24 RCSB EOY "Initial release" 2018-08-15 RCSB #