data_OWY # _chem_comp.id OWY _chem_comp.name "4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H39 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-15 _chem_comp.pdbx_modified_date 2019-12-06 _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 485.660 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWY _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 6PT3 _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 OWY CBI C1 C 0 1 N N N 2.438 -40.250 -54.794 7.476 3.147 0.871 CBI OWY 1 OWY CBG C2 C 0 1 N N N 1.794 -39.555 -53.596 7.094 2.315 -0.355 CBG OWY 2 OWY NBF N1 N 0 1 N N N 2.007 -40.204 -52.438 5.713 1.847 -0.216 NBF OWY 3 OWY CBH C3 C 0 1 N N N 1.144 -41.201 -52.107 4.608 2.661 -0.728 CBH OWY 4 OWY CBJ C4 C 0 1 N N N -0.138 -40.803 -51.327 4.492 2.469 -2.242 CBJ OWY 5 OWY CBD C5 C 0 1 N N N 3.082 -39.835 -51.677 5.458 0.667 0.384 CBD OWY 6 OWY OBE O1 O 0 1 N N N 3.791 -38.935 -52.048 6.369 0.017 0.857 OBE OWY 7 OWY CAZ C6 C 0 1 Y N N 3.485 -40.472 -50.392 4.070 0.164 0.466 CAZ OWY 8 OWY CBA C7 C 0 1 Y N N 4.647 -41.270 -50.340 3.635 -0.508 1.609 CBA OWY 9 OWY CBB C8 C 0 1 Y N N 5.070 -41.843 -49.123 2.339 -0.975 1.679 CBB OWY 10 OWY CAY C9 C 0 1 Y N N 2.787 -40.195 -49.205 3.188 0.364 -0.597 CAY OWY 11 OWY CAX C10 C 0 1 Y N N 3.190 -40.780 -47.996 1.895 -0.109 -0.514 CAX OWY 12 OWY CAR C11 C 0 1 Y N N 4.349 -41.590 -47.938 1.471 -0.779 0.620 CAR OWY 13 OWY CAP C12 C 0 1 N N R 4.792 -42.221 -46.661 0.056 -1.292 0.703 CAP OWY 14 OWY CAQ C13 C 0 1 Y N N 3.774 -43.222 -46.249 -0.053 -2.590 -0.054 CAQ OWY 15 OWY CAS C14 C 0 1 Y N N 3.864 -44.497 -46.812 -0.036 -3.791 0.629 CAS OWY 16 OWY CAT C15 C 0 1 Y N N 2.897 -45.468 -46.521 -0.137 -4.986 -0.068 CAT OWY 17 OWY OBC O2 O 0 1 N N N 2.993 -46.692 -47.122 -0.122 -6.168 0.601 OBC OWY 18 OWY CAU C16 C 0 1 Y N N 1.847 -45.186 -45.633 -0.254 -4.972 -1.451 CAU OWY 19 OWY CAV C17 C 0 1 Y N N 1.736 -43.904 -45.072 -0.270 -3.769 -2.129 CAV OWY 20 OWY CAW C18 C 0 1 Y N N 2.691 -42.922 -45.388 -0.175 -2.579 -1.431 CAW OWY 21 OWY NAK N2 N 0 1 N N N 5.140 -41.265 -45.594 -0.858 -0.304 0.116 NAK OWY 22 OWY CAJ C19 C 0 1 N N S 5.698 -41.858 -44.386 -2.250 -0.771 0.180 CAJ OWY 23 OWY CAI C20 C 0 1 N N N 5.645 -40.762 -43.290 -3.160 0.247 -0.512 CAI OWY 24 OWY CAO C21 C 0 1 N N N 7.092 -42.511 -44.506 -2.671 -0.921 1.643 CAO OWY 25 OWY CAL C22 C 0 1 N N N 5.982 -40.130 -46.071 -0.714 1.003 0.772 CAL OWY 26 OWY CAM C23 C 0 1 N N R 5.824 -38.983 -45.023 -1.624 2.021 0.080 CAM OWY 27 OWY CAN C24 C 0 1 N N N 4.403 -38.413 -45.120 -1.202 2.171 -1.383 CAN OWY 28 OWY NAH N3 N 0 1 N N N 6.218 -39.471 -43.698 -3.015 1.554 0.145 NAH OWY 29 OWY CAG C25 C 0 1 N N N 6.023 -38.411 -42.656 -3.930 2.542 -0.443 CAG OWY 30 OWY CAB C26 C 0 1 Y N N 6.519 -38.701 -41.289 -5.354 2.149 -0.143 CAB OWY 31 OWY CAA C27 C 0 1 Y N N 5.683 -38.407 -40.190 -6.042 1.327 -1.015 CAA OWY 32 OWY CAF C28 C 0 1 Y N N 6.112 -38.664 -38.869 -7.348 0.966 -0.740 CAF OWY 33 OWY CAE C29 C 0 1 Y N N 7.395 -39.186 -38.632 -7.965 1.428 0.407 CAE OWY 34 OWY CAD C30 C 0 1 Y N N 8.248 -39.451 -39.724 -7.277 2.249 1.280 CAD OWY 35 OWY CAC C31 C 0 1 Y N N 7.817 -39.209 -41.048 -5.969 2.606 1.007 CAC OWY 36 OWY H1 H1 H 0 1 N N N 2.230 -39.674 -55.708 8.504 3.495 0.768 H1 OWY 37 OWY H2 H2 H 0 1 N N N 3.525 -40.313 -54.640 6.808 4.004 0.951 H2 OWY 38 OWY H3 H3 H 0 1 N N N 2.023 -41.263 -54.897 7.389 2.533 1.768 H3 OWY 39 OWY H4 H4 H 0 1 N N N 2.212 -38.541 -53.512 7.181 2.928 -1.252 H4 OWY 40 OWY H5 H5 H 0 1 N N N 0.709 -39.491 -53.768 7.762 1.457 -0.435 H5 OWY 41 OWY H6 H6 H 0 1 N N N 0.825 -41.686 -53.041 3.678 2.354 -0.250 H6 OWY 42 OWY H7 H7 H 0 1 N N N 1.696 -41.924 -51.489 4.799 3.712 -0.509 H7 OWY 43 OWY H8 H8 H 0 1 N N N -0.740 -41.702 -51.127 5.236 3.086 -2.745 H8 OWY 44 OWY H9 H9 H 0 1 N N N 0.144 -40.332 -50.374 4.661 1.421 -2.489 H9 OWY 45 OWY H10 H10 H 0 1 N N N -0.727 -40.093 -51.927 3.495 2.763 -2.570 H10 OWY 46 OWY H11 H11 H 0 1 N N N 5.218 -41.444 -51.240 4.311 -0.662 2.437 H11 OWY 47 OWY H12 H12 H 0 1 N N N 5.945 -42.475 -49.099 2.001 -1.496 2.563 H12 OWY 48 OWY H13 H13 H 0 1 N N N 1.937 -39.529 -49.224 3.517 0.887 -1.483 H13 OWY 49 OWY H14 H14 H 0 1 N N N 2.610 -40.611 -47.101 1.211 0.046 -1.336 H14 OWY 50 OWY H15 H15 H 0 1 N N N 5.709 -42.783 -46.892 -0.209 -1.457 1.748 H15 OWY 51 OWY H16 H16 H 0 1 N N N 4.683 -44.735 -47.475 0.055 -3.800 1.706 H16 OWY 52 OWY H17 H17 H 0 1 N N N 2.276 -47.244 -46.833 -0.997 -6.480 0.870 H17 OWY 53 OWY H18 H18 H 0 1 N N N 1.128 -45.952 -45.383 -0.333 -5.901 -1.996 H18 OWY 54 OWY H19 H19 H 0 1 N N N 0.921 -43.673 -44.401 -0.361 -3.757 -3.205 H19 OWY 55 OWY H20 H20 H 0 1 N N N 2.598 -41.930 -44.970 -0.192 -1.639 -1.962 H20 OWY 56 OWY H22 H22 H 0 1 N N N 5.010 -42.653 -44.062 -2.334 -1.735 -0.323 H22 OWY 57 OWY H23 H23 H 0 1 N N N 4.592 -40.600 -43.015 -2.877 0.333 -1.561 H23 OWY 58 OWY H24 H24 H 0 1 N N N 6.202 -41.124 -42.413 -4.196 -0.084 -0.440 H24 OWY 59 OWY H25 H25 H 0 1 N N N 7.393 -42.917 -43.529 -2.588 0.043 2.146 H25 OWY 60 OWY H26 H26 H 0 1 N N N 7.053 -43.325 -45.245 -3.704 -1.268 1.691 H26 OWY 61 OWY H27 H27 H 0 1 N N N 7.824 -41.756 -44.830 -2.022 -1.645 2.136 H27 OWY 62 OWY H28 H28 H 0 1 N N N 7.035 -40.441 -46.137 -0.997 0.916 1.821 H28 OWY 63 OWY H29 H29 H 0 1 N N N 5.637 -39.791 -47.059 0.322 1.333 0.700 H29 OWY 64 OWY H30 H30 H 0 1 N N N 6.519 -38.182 -45.315 -1.540 2.984 0.584 H30 OWY 65 OWY H31 H31 H 0 1 N N N 4.281 -37.604 -44.385 -1.287 1.208 -1.886 H31 OWY 66 OWY H32 H32 H 0 1 N N N 4.235 -38.017 -46.133 -1.850 2.896 -1.875 H32 OWY 67 OWY H33 H33 H 0 1 N N N 3.674 -39.210 -44.912 -0.169 2.516 -1.430 H33 OWY 68 OWY H35 H35 H 0 1 N N N 6.536 -37.504 -43.008 -3.727 3.524 -0.017 H35 OWY 69 OWY H36 H36 H 0 1 N N N 4.943 -38.216 -42.581 -3.783 2.576 -1.523 H36 OWY 70 OWY H37 H37 H 0 1 N N N 4.705 -37.981 -40.361 -5.560 0.966 -1.912 H37 OWY 71 OWY H38 H38 H 0 1 N N N 5.452 -38.459 -38.039 -7.887 0.325 -1.422 H38 OWY 72 OWY H39 H39 H 0 1 N N N 7.725 -39.383 -37.623 -8.986 1.147 0.622 H39 OWY 73 OWY H40 H40 H 0 1 N N N 9.239 -39.842 -39.547 -7.759 2.610 2.177 H40 OWY 74 OWY H41 H41 H 0 1 N N N 8.479 -39.412 -41.877 -5.430 3.244 1.691 H41 OWY 75 # # 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 OWY CBI CBG SING N N 1 OWY CBG NBF SING N N 2 OWY NBF CBH SING N N 3 OWY NBF CBD SING N N 4 OWY CBH CBJ SING N N 5 OWY OBE CBD DOUB N N 6 OWY CBD CAZ SING N N 7 OWY CAZ CBA DOUB Y N 8 OWY CAZ CAY SING Y N 9 OWY CBA CBB SING Y N 10 OWY CAY CAX DOUB Y N 11 OWY CBB CAR DOUB Y N 12 OWY CAX CAR SING Y N 13 OWY CAR CAP SING N N 14 OWY OBC CAT SING N N 15 OWY CAS CAT DOUB Y N 16 OWY CAS CAQ SING Y N 17 OWY CAP CAQ SING N N 18 OWY CAP NAK SING N N 19 OWY CAT CAU SING Y N 20 OWY CAQ CAW DOUB Y N 21 OWY CAL NAK SING N N 22 OWY CAL CAM SING N N 23 OWY CAU CAV DOUB Y N 24 OWY NAK CAJ SING N N 25 OWY CAW CAV SING Y N 26 OWY CAN CAM SING N N 27 OWY CAM NAH SING N N 28 OWY CAO CAJ SING N N 29 OWY CAJ CAI SING N N 30 OWY NAH CAI SING N N 31 OWY NAH CAG SING N N 32 OWY CAG CAB SING N N 33 OWY CAB CAC DOUB Y N 34 OWY CAB CAA SING Y N 35 OWY CAC CAD SING Y N 36 OWY CAA CAF DOUB Y N 37 OWY CAD CAE DOUB Y N 38 OWY CAF CAE SING Y N 39 OWY CBI H1 SING N N 40 OWY CBI H2 SING N N 41 OWY CBI H3 SING N N 42 OWY CBG H4 SING N N 43 OWY CBG H5 SING N N 44 OWY CBH H6 SING N N 45 OWY CBH H7 SING N N 46 OWY CBJ H8 SING N N 47 OWY CBJ H9 SING N N 48 OWY CBJ H10 SING N N 49 OWY CBA H11 SING N N 50 OWY CBB H12 SING N N 51 OWY CAY H13 SING N N 52 OWY CAX H14 SING N N 53 OWY CAP H15 SING N N 54 OWY CAS H16 SING N N 55 OWY OBC H17 SING N N 56 OWY CAU H18 SING N N 57 OWY CAV H19 SING N N 58 OWY CAW H20 SING N N 59 OWY CAJ H22 SING N N 60 OWY CAI H23 SING N N 61 OWY CAI H24 SING N N 62 OWY CAO H25 SING N N 63 OWY CAO H26 SING N N 64 OWY CAO H27 SING N N 65 OWY CAL H28 SING N N 66 OWY CAL H29 SING N N 67 OWY CAM H30 SING N N 68 OWY CAN H31 SING N N 69 OWY CAN H32 SING N N 70 OWY CAN H33 SING N N 71 OWY CAG H35 SING N N 72 OWY CAG H36 SING N N 73 OWY CAA H37 SING N N 74 OWY CAF H38 SING N N 75 OWY CAE H39 SING N N 76 OWY CAD H40 SING N N 77 OWY CAC H41 SING N N 78 # # 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 OWY SMILES ACDLabs 12.01 "CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O" OWY InChI InChI 1.03 "InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1" OWY InChIKey InChI 1.03 PQMGDEIHRXQPCQ-FSGGQHMVSA-N OWY SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4" OWY SMILES CACTVS 3.385 "CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C)Cc3ccccc3)c4cccc(O)c4" OWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C" OWY SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)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 OWY "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide" OWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(~{R})-[(2~{S},5~{R})-2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OWY "Create component" 2019-07-15 RCSB OWY "Initial release" 2019-12-11 RCSB ##