data_38F # _chem_comp.id 38F _chem_comp.name "(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 311.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38F _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 4TXE _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 38F CAO C1 C 0 1 N N N 38.588 23.402 27.277 -3.828 0.638 0.650 CAO 38F 1 38F CAP C2 C 0 1 Y N N 39.293 24.761 27.381 -5.326 0.603 0.438 CAP 38F 2 38F CAS C3 C 0 1 Y N N 39.546 25.594 28.460 -6.334 1.344 1.031 CAS 38F 3 38F CAT C4 C 0 1 Y N N 40.230 26.819 28.280 -7.652 1.136 0.673 CAT 38F 4 38F CAU C5 C 0 1 Y N N 40.691 27.168 27.034 -7.967 0.186 -0.280 CAU 38F 5 38F CAV C6 C 0 1 Y N N 40.400 26.341 25.956 -6.962 -0.554 -0.873 CAV 38F 6 38F CAQ C7 C 0 1 Y N N 39.702 25.152 26.119 -5.641 -0.347 -0.516 CAQ 38F 7 38F CAR C8 C 0 1 N N N 39.268 24.079 25.122 -4.375 -1.016 -1.009 CAR 38F 8 38F CAN C9 C 0 1 N N N 39.041 22.831 25.938 -3.229 -0.076 -0.580 CAN 38F 9 38F NAM N1 N 0 1 N N N 38.037 21.889 25.381 -2.035 -0.846 -0.206 NAM 38F 10 38F CAL C10 C 0 1 N N N 38.647 21.433 24.105 -0.817 -0.042 -0.371 CAL 38F 11 38F CAI C11 C 0 1 N N S 37.724 20.624 23.188 0.403 -0.876 0.027 CAI 38F 12 38F OAH O1 O 0 1 N N N 36.613 20.079 23.748 0.279 -1.279 1.392 OAH 38F 13 38F CAJ C12 C 0 1 N N N 38.477 19.544 22.367 1.672 -0.038 -0.145 CAJ 38F 14 38F OAK O2 O 0 1 N N N 37.967 18.152 22.506 2.818 -0.851 0.115 OAK 38F 15 38F CAF C13 C 0 1 Y N N 38.509 17.349 21.463 4.034 -0.255 0.005 CAF 38F 16 38F CAG C14 C 0 1 Y N N 38.092 16.027 21.313 5.190 -0.986 0.243 CAG 38F 17 38F CAB C15 C 0 1 Y N N 38.617 15.246 20.254 6.425 -0.378 0.130 CAB 38F 18 38F CAA C16 C 0 1 N N N 38.131 13.799 20.134 7.681 -1.170 0.389 CAA 38F 19 38F CAC C17 C 0 1 Y N N 39.594 15.756 19.359 6.511 0.957 -0.219 CAC 38F 20 38F CAW C18 C 0 1 N N N 40.195 14.927 18.211 7.859 1.620 -0.335 CAW 38F 21 38F CAD C19 C 0 1 Y N N 40.014 17.072 19.505 5.361 1.687 -0.456 CAD 38F 22 38F CAE C20 C 0 1 Y N N 39.465 17.843 20.531 4.123 1.083 -0.351 CAE 38F 23 38F H1 H1 H 0 1 N N N 37.496 23.530 27.294 -3.477 1.668 0.698 H1 38F 24 38F H2 H2 H 0 1 N N N 38.893 22.743 28.103 -3.563 0.106 1.564 H2 38F 25 38F H3 H3 H 0 1 N N N 39.218 25.305 29.447 -6.089 2.086 1.776 H3 38F 26 38F H4 H4 H 0 1 N N N 40.389 27.478 29.120 -8.436 1.715 1.138 H4 38F 27 38F H5 H5 H 0 1 N N N 41.269 28.069 26.895 -8.997 0.023 -0.561 H5 38F 28 38F H6 H6 H 0 1 N N N 40.725 26.630 24.967 -7.209 -1.296 -1.618 H6 38F 29 38F H7 H7 H 0 1 N N N 40.056 23.910 24.374 -4.258 -1.994 -0.542 H7 38F 30 38F H8 H8 H 0 1 N N N 38.339 24.380 24.615 -4.398 -1.114 -2.094 H8 38F 31 38F H9 H9 H 0 1 N N N 39.999 22.309 26.076 -2.998 0.640 -1.369 H9 38F 32 38F H10 H10 H 0 1 N N N 37.167 22.353 25.214 -1.977 -1.703 -0.736 H10 38F 33 38F H12 H12 H 0 1 N N N 39.517 20.806 24.350 -0.722 0.266 -1.412 H12 38F 34 38F H13 H13 H 0 1 N N N 38.981 22.323 23.551 -0.876 0.841 0.265 H13 38F 35 38F H14 H14 H 0 1 N N N 37.375 21.347 22.436 0.462 -1.759 -0.609 H14 38F 36 38F H15 H15 H 0 1 N N N 36.153 20.742 24.250 0.222 -0.543 2.016 H15 38F 37 38F H16 H16 H 0 1 N N N 39.530 19.551 22.685 1.720 0.343 -1.165 H16 38F 38 38F H17 H17 H 0 1 N N N 38.413 19.822 21.305 1.653 0.797 0.555 H17 38F 39 38F H18 H18 H 0 1 N N N 37.374 15.602 21.999 5.124 -2.029 0.516 H18 38F 40 38F H19 H19 H 0 1 N N N 38.779 13.143 20.734 8.022 -1.623 -0.542 H19 38F 41 38F H20 H20 H 0 1 N N N 37.097 13.728 20.501 8.455 -0.508 0.776 H20 38F 42 38F H21 H21 H 0 1 N N N 38.168 13.486 19.080 7.473 -1.953 1.119 H21 38F 43 38F H22 H22 H 0 1 N N N 41.097 14.408 18.566 8.143 2.038 0.631 H22 38F 44 38F H23 H23 H 0 1 N N N 39.457 14.187 17.868 8.601 0.883 -0.644 H23 38F 45 38F H24 H24 H 0 1 N N N 40.460 15.594 17.377 7.810 2.418 -1.076 H24 38F 46 38F H25 H25 H 0 1 N N N 40.752 17.491 18.837 5.431 2.730 -0.729 H25 38F 47 38F H26 H26 H 0 1 N N N 39.783 18.871 20.623 3.225 1.653 -0.536 H26 38F 48 # 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 38F CAW CAC SING N N 1 38F CAC CAD DOUB Y N 2 38F CAC CAB SING Y N 3 38F CAD CAE SING Y N 4 38F CAA CAB SING N N 5 38F CAB CAG DOUB Y N 6 38F CAE CAF DOUB Y N 7 38F CAG CAF SING Y N 8 38F CAF OAK SING N N 9 38F CAJ OAK SING N N 10 38F CAJ CAI SING N N 11 38F CAI OAH SING N N 12 38F CAI CAL SING N N 13 38F CAL NAM SING N N 14 38F CAR CAN SING N N 15 38F CAR CAQ SING N N 16 38F NAM CAN SING N N 17 38F CAN CAO SING N N 18 38F CAV CAQ DOUB Y N 19 38F CAV CAU SING Y N 20 38F CAQ CAP SING Y N 21 38F CAU CAT DOUB Y N 22 38F CAO CAP SING N N 23 38F CAP CAS DOUB Y N 24 38F CAT CAS SING Y N 25 38F CAO H1 SING N N 26 38F CAO H2 SING N N 27 38F CAS H3 SING N N 28 38F CAT H4 SING N N 29 38F CAU H5 SING N N 30 38F CAV H6 SING N N 31 38F CAR H7 SING N N 32 38F CAR H8 SING N N 33 38F CAN H9 SING N N 34 38F NAM H10 SING N N 35 38F CAL H12 SING N N 36 38F CAL H13 SING N N 37 38F CAI H14 SING N N 38 38F OAH H15 SING N N 39 38F CAJ H16 SING N N 40 38F CAJ H17 SING N N 41 38F CAG H18 SING N N 42 38F CAA H19 SING N N 43 38F CAA H20 SING N N 44 38F CAA H21 SING N N 45 38F CAW H22 SING N N 46 38F CAW H23 SING N N 47 38F CAW H24 SING N N 48 38F CAD H25 SING N N 49 38F CAE H26 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 38F SMILES ACDLabs 12.01 "O(c1cc(c(cc1)C)C)CC(O)CNC3Cc2ccccc2C3" 38F InChI InChI 1.03 "InChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3/t19-/m0/s1" 38F InChIKey InChI 1.03 ZDNVKJORSKCXID-IBGZPJMESA-N 38F SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C" 38F SMILES CACTVS 3.385 "Cc1ccc(OC[CH](O)CNC2Cc3ccccc3C2)cc1C" 38F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1C)OC[C@H](CNC2Cc3ccccc3C2)O" 38F SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1C)OCC(CNC2Cc3ccccc3C2)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 38F "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol" 38F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 38F "Create component" 2014-07-04 EBI 38F "Initial release" 2014-08-06 RCSB 38F "Modify descriptor" 2014-09-05 RCSB #