data_K78 # _chem_comp.id K78 _chem_comp.name "2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 Br N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2015-05-08 _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 376.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K78 _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 5AI9 _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 K78 C1 C1 C 0 1 N N N 19.840 10.598 12.252 -4.331 3.551 -0.710 C1 K78 1 K78 C2 C2 C 0 1 N N N 19.033 9.334 12.097 -3.955 2.730 0.525 C2 K78 2 K78 C3 C3 C 0 1 N N N 19.457 8.380 13.178 -3.107 3.586 1.468 C3 K78 3 K78 C4 C4 C 0 1 N N N 19.501 8.685 10.802 -5.228 2.284 1.247 C4 K78 4 K78 C5 C5 C 0 1 Y N N 17.541 9.643 12.104 -3.166 1.518 0.102 C5 K78 5 K78 C6 C6 C 0 1 Y N N 16.904 10.120 13.247 -1.969 1.674 -0.573 C6 K78 6 K78 C7 C7 C 0 1 Y N N 15.560 10.467 13.284 -1.244 0.565 -0.962 C7 K78 7 K78 C8 C8 C 0 1 Y N N 14.818 10.308 12.123 -1.717 -0.707 -0.675 C8 K78 8 K78 C9 C9 C 0 1 Y N N 15.400 9.800 10.981 -2.918 -0.862 0.002 C9 K78 9 K78 C10 C10 C 0 1 Y N N 16.750 9.496 10.968 -3.638 0.251 0.394 C10 K78 10 K78 BR BR BR 0 0 N N N 14.323 9.555 9.413 -3.568 -2.595 0.394 BR K78 11 K78 O12 O12 O 0 1 N N N 13.464 10.626 12.096 -1.005 -1.801 -1.058 O12 K78 12 K78 C13 C13 C 0 1 N N N 14.896 10.967 14.543 0.060 0.736 -1.698 C13 K78 13 K78 N14 N14 N 0 1 N N N 15.732 11.047 15.738 1.177 0.456 -0.787 N14 K78 14 K78 C15 C15 C 0 1 N N N 14.889 11.450 16.882 2.467 0.613 -1.471 C15 K78 15 K78 C16 C16 C 0 1 N N N 15.718 11.916 18.088 3.604 0.313 -0.492 C16 K78 16 K78 C17 C17 C 0 1 N N N 14.920 12.800 19.052 4.948 0.478 -1.205 C17 K78 17 K78 C18 C18 C 0 1 Y N N 13.764 12.011 19.567 6.068 0.182 -0.241 C18 K78 18 K78 C19 C19 C 0 1 Y N N 13.989 11.004 20.500 6.552 -1.106 -0.118 C19 K78 19 K78 C20 C20 C 0 1 Y N N 12.906 10.261 20.951 7.579 -1.377 0.766 C20 K78 20 K78 C21 C21 C 0 1 Y N N 11.619 10.494 20.503 8.122 -0.360 1.528 C21 K78 21 K78 C22 C22 C 0 1 Y N N 11.424 11.505 19.576 7.638 0.929 1.405 C22 K78 22 K78 C23 C23 C 0 1 Y N N 12.480 12.269 19.095 6.614 1.201 0.517 C23 K78 23 K78 H11C H11C H 0 0 N N N 19.550 11.317 11.472 -3.424 3.869 -1.224 H11C K78 24 K78 H12C H12C H 0 0 N N N 19.649 11.036 13.243 -4.935 2.941 -1.382 H12C K78 25 K78 H13C H13C H 0 0 N N N 20.910 10.364 12.155 -4.901 4.428 -0.404 H13C K78 26 K78 H31C H31C H 0 0 N N N 18.883 7.446 13.089 -3.677 4.463 1.775 H31C K78 27 K78 H32C H32C H 0 0 N N N 20.530 8.162 13.074 -2.839 3.001 2.348 H32C K78 28 K78 H33C H33C H 0 0 N N N 19.269 8.834 14.162 -2.200 3.904 0.954 H33C K78 29 K78 H41C H41C H 0 0 N N N 18.943 7.752 10.636 -5.832 1.674 0.576 H41C K78 30 K78 H42C H42C H 0 0 N N N 19.323 9.373 9.962 -4.960 1.699 2.128 H42C K78 31 K78 H43C H43C H 0 0 N N N 20.576 8.461 10.872 -5.798 3.161 1.554 H43C K78 32 K78 H6 H6 H 0 1 N N N 17.485 10.225 14.151 -1.602 2.665 -0.797 H6 K78 33 K78 H10 H10 H 0 1 N N N 17.201 9.136 10.055 -4.570 0.132 0.925 H10 K78 34 K78 H131 H131 H 0 0 N N N 14.510 11.976 14.338 0.095 0.045 -2.540 H131 K78 35 K78 H132 H132 H 0 0 N N N 14.057 10.292 14.768 0.138 1.760 -2.065 H132 K78 36 K78 H12 H12 H 0 1 N N N 13.116 10.457 11.228 -0.366 -2.104 -0.398 H12 K78 37 K78 H14 H14 H 0 1 N N N 16.143 10.154 15.921 1.130 1.040 0.034 H14 K78 38 K78 H151 H151 H 0 0 N N N 14.234 12.275 16.564 2.520 -0.079 -2.312 H151 K78 39 K78 H152 H152 H 0 0 N N N 14.274 10.590 17.187 2.562 1.636 -1.836 H152 K78 40 K78 H161 H161 H 0 0 N N N 16.071 11.030 18.635 3.552 1.005 0.349 H161 K78 41 K78 H162 H162 H 0 0 N N N 16.582 12.488 17.720 3.509 -0.709 -0.127 H162 K78 42 K78 H171 H171 H 0 0 N N N 15.562 13.109 19.890 5.000 -0.214 -2.046 H171 K78 43 K78 H172 H172 H 0 0 N N N 14.554 13.692 18.522 5.043 1.500 -1.570 H172 K78 44 K78 H19 H19 H 0 1 N N N 14.985 10.804 20.866 6.128 -1.902 -0.714 H19 K78 45 K78 H23 H23 H 0 1 N N N 12.308 13.049 18.368 6.238 2.209 0.419 H23 K78 46 K78 H20 H20 H 0 1 N N N 13.074 9.477 21.674 7.958 -2.384 0.862 H20 K78 47 K78 H21 H21 H 0 1 N N N 10.789 9.905 20.865 8.924 -0.571 2.220 H21 K78 48 K78 H22 H22 H 0 1 N N N 10.425 11.704 19.218 8.061 1.724 2.001 H22 K78 49 # 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 K78 C1 C2 SING N N 1 K78 C2 C3 SING N N 2 K78 C2 C4 SING N N 3 K78 C2 C5 SING N N 4 K78 C5 C6 SING Y N 5 K78 C5 C10 DOUB Y N 6 K78 C6 C7 DOUB Y N 7 K78 C7 C8 SING Y N 8 K78 C7 C13 SING N N 9 K78 C8 C9 DOUB Y N 10 K78 C8 O12 SING N N 11 K78 C9 C10 SING Y N 12 K78 C9 BR SING N N 13 K78 C13 N14 SING N N 14 K78 N14 C15 SING N N 15 K78 C15 C16 SING N N 16 K78 C16 C17 SING N N 17 K78 C17 C18 SING N N 18 K78 C18 C19 SING Y N 19 K78 C18 C23 DOUB Y N 20 K78 C19 C20 DOUB Y N 21 K78 C20 C21 SING Y N 22 K78 C21 C22 DOUB Y N 23 K78 C22 C23 SING Y N 24 K78 C1 H11C SING N N 25 K78 C1 H12C SING N N 26 K78 C1 H13C SING N N 27 K78 C3 H31C SING N N 28 K78 C3 H32C SING N N 29 K78 C3 H33C SING N N 30 K78 C4 H41C SING N N 31 K78 C4 H42C SING N N 32 K78 C4 H43C SING N N 33 K78 C6 H6 SING N N 34 K78 C10 H10 SING N N 35 K78 C13 H131 SING N N 36 K78 C13 H132 SING N N 37 K78 O12 H12 SING N N 38 K78 N14 H14 SING N N 39 K78 C15 H151 SING N N 40 K78 C15 H152 SING N N 41 K78 C16 H161 SING N N 42 K78 C16 H162 SING N N 43 K78 C17 H171 SING N N 44 K78 C17 H172 SING N N 45 K78 C19 H19 SING N N 46 K78 C23 H23 SING N N 47 K78 C20 H20 SING N N 48 K78 C21 H21 SING N N 49 K78 C22 H22 SING N N 50 # 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 K78 SMILES ACDLabs 12.01 "Brc1cc(cc(c1O)CNCCCc2ccccc2)C(C)(C)C" K78 InChI InChI 1.03 "InChI=1S/C20H26BrNO/c1-20(2,3)17-12-16(19(23)18(21)13-17)14-22-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12-13,22-23H,7,10-11,14H2,1-3H3" K78 InChIKey InChI 1.03 LIVFSGNFBWATFT-UHFFFAOYSA-N K78 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1" K78 SMILES CACTVS 3.385 "CC(C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1" K78 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2" K78 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2" # 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 K78 "SYSTEMATIC NAME" ACDLabs 12.01 "2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol" K78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-bromanyl-4-tert-butyl-6-[(3-phenylpropylamino)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K78 "Create component" 2015-02-12 EBI K78 "Initial release" 2015-05-13 RCSB #