data_3M3 # _chem_comp.id 3M3 _chem_comp.name "4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-07 _chem_comp.pdbx_modified_date 2011-08-19 _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 248.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3M3 _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 3P3T _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 3M3 CAA CAA C 0 1 N N N 0.152 2.613 -22.185 3.535 2.524 0.296 CAA 3M3 1 3M3 CAB CAB C 0 1 N N N 0.223 -2.471 -22.261 3.560 -2.565 0.103 CAB 3M3 2 3M3 FAC FAC F 0 1 N N N -2.499 -2.693 -27.414 -3.646 0.086 -2.271 FAC 3M3 3 3M3 CAD CAD C 0 1 Y N N -1.984 -1.212 -30.667 -5.524 -0.032 0.832 CAD 3M3 4 3M3 CAE CAE C 0 1 Y N N -0.983 -0.284 -30.404 -4.497 -0.066 1.757 CAE 3M3 5 3M3 CAF CAF C 0 1 Y N N -2.475 -2.028 -29.673 -5.239 0.019 -0.520 CAF 3M3 6 3M3 CAG CAG C 0 1 Y N N -0.505 -0.175 -29.105 -3.182 -0.049 1.333 CAG 3M3 7 3M3 CAH CAH C 0 1 N N N -0.840 0.138 -24.860 0.793 0.006 -0.089 CAH 3M3 8 3M3 CAI CAI C 0 1 N N N -1.154 -1.080 -25.741 -0.588 -0.019 0.570 CAI 3M3 9 3M3 CAJ CAJ C 0 1 N N N 0.495 0.046 -24.163 1.874 -0.034 0.993 CAJ 3M3 10 3M3 NAK NAK N 0 1 Y N N -0.108 0.672 -20.541 5.109 0.696 -0.524 NAK 3M3 11 3M3 NAL NAL N 0 1 Y N N -0.085 -0.611 -20.544 5.104 -0.704 -0.567 NAL 3M3 12 3M3 OAM OAM O 0 1 N N N -0.405 -0.731 -26.835 -1.598 0.018 -0.441 OAM 3M3 13 3M3 CAN CAN C 0 1 Y N N -1.970 -1.900 -28.368 -3.925 0.036 -0.950 CAN 3M3 14 3M3 CAO CAO C 0 1 Y N N 0.098 1.129 -21.781 3.952 1.098 0.043 CAO 3M3 15 3M3 CAP CAP C 0 1 Y N N 0.123 -1.019 -21.800 3.979 -1.125 -0.048 CAP 3M3 16 3M3 CAQ CAQ C 0 1 Y N N -0.966 -0.972 -28.085 -2.891 0.001 -0.022 CAQ 3M3 17 3M3 CAR CAR C 0 1 Y N N 0.243 0.066 -22.659 3.234 -0.009 0.345 CAR 3M3 18 3M3 HAA HAA H 0 1 N N N 1.188 2.975 -22.114 2.992 2.902 -0.570 HAA 3M3 19 3M3 HAAA HAAA H 0 0 N N N -0.205 2.724 -23.219 2.891 2.564 1.174 HAAA 3M3 20 3M3 HAAB HAAB H 0 0 N N N -0.489 3.200 -21.510 4.420 3.137 0.466 HAAB 3M3 21 3M3 HAB HAB H 0 1 N N N 0.097 -3.140 -21.397 3.898 -2.943 1.068 HAB 3M3 22 3M3 HABA HABA H 0 0 N N N -0.565 -2.676 -23.001 2.474 -2.635 0.046 HABA 3M3 23 3M3 HABB HABB H 0 0 N N N 1.209 -2.643 -22.718 4.005 -3.159 -0.696 HABB 3M3 24 3M3 HAD HAD H 0 1 N N N -2.383 -1.294 -31.667 -6.551 -0.050 1.166 HAD 3M3 25 3M3 HAE HAE H 0 1 N N N -0.586 0.338 -31.192 -4.723 -0.105 2.812 HAE 3M3 26 3M3 HAF HAF H 0 1 N N N -3.240 -2.758 -29.894 -6.043 0.045 -1.241 HAF 3M3 27 3M3 HAG HAG H 0 1 N N N 0.255 0.561 -28.889 -2.381 -0.076 2.057 HAG 3M3 28 3M3 HAH HAH H 0 1 N N N -0.832 1.032 -25.501 0.900 -0.860 -0.742 HAH 3M3 29 3M3 HAHA HAHA H 0 0 N N N -1.623 0.217 -24.092 0.899 0.919 -0.675 HAHA 3M3 30 3M3 HAI HAI H 0 1 N N N -0.849 -2.036 -25.290 -0.695 -0.932 1.156 HAI 3M3 31 3M3 HAIA HAIA H 0 0 N N N -2.225 -1.193 -25.963 -0.696 0.847 1.223 HAIA 3M3 32 3M3 HAJ HAJ H 0 1 N N N 1.003 -0.887 -24.446 1.767 0.832 1.646 HAJ 3M3 33 3M3 HAJA HAJA H 0 0 N N N 1.128 0.899 -24.449 1.768 -0.947 1.579 HAJA 3M3 34 3M3 HNAK HNAK H 0 0 N N N -0.257 1.243 -19.734 5.820 1.274 -0.842 HNAK 3M3 35 # 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 3M3 CAA CAO SING N N 1 3M3 CAA HAA SING N N 2 3M3 CAA HAAA SING N N 3 3M3 CAA HAAB SING N N 4 3M3 CAB CAP SING N N 5 3M3 CAB HAB SING N N 6 3M3 CAB HABA SING N N 7 3M3 CAB HABB SING N N 8 3M3 CAN FAC SING N N 9 3M3 CAD CAE DOUB Y N 10 3M3 CAD CAF SING Y N 11 3M3 CAD HAD SING N N 12 3M3 CAE CAG SING Y N 13 3M3 CAE HAE SING N N 14 3M3 CAF CAN DOUB Y N 15 3M3 CAF HAF SING N N 16 3M3 CAG CAQ DOUB Y N 17 3M3 CAG HAG SING N N 18 3M3 CAI CAH SING N N 19 3M3 CAH CAJ SING N N 20 3M3 CAH HAH SING N N 21 3M3 CAH HAHA SING N N 22 3M3 OAM CAI SING N N 23 3M3 CAI HAI SING N N 24 3M3 CAI HAIA SING N N 25 3M3 CAJ CAR SING N N 26 3M3 CAJ HAJ SING N N 27 3M3 CAJ HAJA SING N N 28 3M3 CAO NAK SING Y N 29 3M3 NAL NAK SING Y N 30 3M3 CAP NAL DOUB Y N 31 3M3 CAQ OAM SING N N 32 3M3 CAN CAQ SING Y N 33 3M3 CAR CAO DOUB Y N 34 3M3 CAR CAP SING Y N 35 3M3 NAK HNAK SING N N 36 # 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 3M3 SMILES ACDLabs 12.01 "Fc2ccccc2OCCCc1c(nnc1C)C" 3M3 SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]nc(C)c1CCCOc2ccccc2F" 3M3 SMILES CACTVS 3.370 "Cc1[nH]nc(C)c1CCCOc2ccccc2F" 3M3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(n[nH]1)C)CCCOc2ccccc2F" 3M3 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(n[nH]1)C)CCCOc2ccccc2F" 3M3 InChI InChI 1.03 "InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)" 3M3 InChIKey InChI 1.03 SIXWAFDHGGAHMK-UHFFFAOYSA-N # 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 3M3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole" 3M3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3M3 "Create component" 2011-03-07 RCSB 3M3 "Modify aromatic_flag" 2011-06-04 RCSB 3M3 "Modify descriptor" 2011-06-04 RCSB #