data_CKH # _chem_comp.id CKH _chem_comp.name "2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2012-08-31 _chem_comp.pdbx_modified_date 2013-02-08 _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 296.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKH _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 3UKR _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 CKH CAQ CAQ C 0 1 N N N 2.345 14.709 38.644 -2.532 3.185 -0.222 CAQ CKH 1 CKH CAP CAP C 0 1 Y N N 1.160 14.929 37.701 -3.142 1.813 -0.096 CAP CKH 2 CKH NAO NAO N 0 1 Y N N 0.577 13.975 36.982 -4.409 1.477 -0.492 NAO CKH 3 CKH CAN CAN C 0 1 Y N N -0.448 14.509 36.317 -4.642 0.145 -0.233 CAN CKH 4 CKH CAM CAM C 0 1 Y N N -1.387 13.946 35.460 -5.737 -0.691 -0.428 CAM CKH 5 CKH CAL CAL C 0 1 Y N N -2.395 14.732 34.912 -5.663 -2.014 -0.049 CAL CKH 6 CKH CAA CAA C 0 1 Y N N -2.467 16.085 35.217 -4.507 -2.523 0.525 CAA CKH 7 CKH CAB CAB C 0 1 Y N N -1.527 16.653 36.072 -3.420 -1.719 0.725 CAB CKH 8 CKH CAC CAC C 0 1 Y N N -0.522 15.865 36.619 -3.472 -0.376 0.349 CAC CKH 9 CKH CAD CAD C 0 1 Y N N 0.514 16.142 37.503 -2.523 0.737 0.415 CAD CKH 10 CKH CAE CAE C 0 1 N N N 0.895 17.512 38.072 -1.119 0.687 0.962 CAE CKH 11 CKH CAF CAF C 0 1 N N N 0.101 17.835 39.340 -0.147 0.324 -0.162 CAF CKH 12 CKH NAG NAG N 0 1 N N N 0.499 16.924 40.423 1.218 0.275 0.369 NAG CKH 13 CKH CAH CAH C 0 1 N N N 1.403 17.282 41.329 2.248 -0.028 -0.446 CAH CKH 14 CKH OAR OAR O 0 1 N N N 1.949 18.387 41.327 2.045 -0.261 -1.622 OAR CKH 15 CKH CAI CAI C 0 1 Y N N 1.740 16.252 42.411 3.623 -0.077 0.090 CAI CKH 16 CKH CAJ CAJ C 0 1 Y N N 2.837 16.488 43.228 3.860 0.185 1.441 CAJ CKH 17 CKH CAK CAK C 0 1 Y N N 3.186 15.586 44.229 5.146 0.137 1.935 CAK CKH 18 CKH CAU CAU C 0 1 Y N N 2.432 14.433 44.416 6.204 -0.169 1.095 CAU CKH 19 CKH CAT CAT C 0 1 Y N N 1.333 14.193 43.600 5.980 -0.428 -0.244 CAT CKH 20 CKH CAS CAS C 0 1 Y N N 0.986 15.095 42.603 4.694 -0.391 -0.752 CAS CKH 21 CKH FAV FAV F 0 1 N N N -0.098 14.830 41.845 4.475 -0.650 -2.060 FAV CKH 22 CKH H1 H1 H 0 1 N N N 3.285 14.861 38.094 -2.740 3.759 0.681 H1 CKH 23 CKH H2 H2 H 0 1 N N N 2.288 15.424 39.478 -1.454 3.092 -0.353 H2 CKH 24 CKH H3 H3 H 0 1 N N N 2.314 13.683 39.039 -2.960 3.695 -1.084 H3 CKH 25 CKH H4 H4 H 0 1 N N N 0.860 13.017 36.946 -5.047 2.087 -0.894 H4 CKH 26 CKH H5 H5 H 0 1 N N N -1.333 12.895 35.219 -6.641 -0.304 -0.873 H5 CKH 27 CKH H6 H6 H 0 1 N N N -3.123 14.290 34.248 -6.515 -2.661 -0.201 H6 CKH 28 CKH H7 H7 H 0 1 N N N -3.250 16.695 34.792 -4.466 -3.562 0.816 H7 CKH 29 CKH H8 H8 H 0 1 N N N -1.579 17.705 36.310 -2.523 -2.122 1.173 H8 CKH 30 CKH H9 H9 H 0 1 N N N 1.968 17.513 38.313 -0.853 1.662 1.371 H9 CKH 31 CKH H10 H10 H 0 1 N N N 0.688 18.283 37.315 -1.062 -0.064 1.749 H10 CKH 32 CKH H11 H11 H 0 1 N N N 0.303 18.873 39.643 -0.412 -0.651 -0.571 H11 CKH 33 CKH H12 H12 H 0 1 N N N -0.974 17.715 39.138 -0.204 1.076 -0.949 H12 CKH 34 CKH H13 H13 H 0 1 N N N 0.081 16.017 40.479 1.380 0.461 1.307 H13 CKH 35 CKH H14 H14 H 0 1 N N N 3.426 17.382 43.085 3.037 0.424 2.098 H14 CKH 36 CKH H15 H15 H 0 1 N N N 4.041 15.781 44.859 5.329 0.339 2.980 H15 CKH 37 CKH H16 H16 H 0 1 N N N 2.699 13.729 45.190 7.209 -0.204 1.489 H16 CKH 38 CKH H17 H17 H 0 1 N N N 0.745 13.299 43.742 6.810 -0.666 -0.893 H17 CKH 39 # 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 CKH CAL CAA DOUB Y N 1 CKH CAL CAM SING Y N 2 CKH CAA CAB SING Y N 3 CKH CAM CAN DOUB Y N 4 CKH CAB CAC DOUB Y N 5 CKH CAN CAC SING Y N 6 CKH CAN NAO SING Y N 7 CKH CAC CAD SING Y N 8 CKH NAO CAP SING Y N 9 CKH CAD CAP DOUB Y N 10 CKH CAD CAE SING N N 11 CKH CAP CAQ SING N N 12 CKH CAE CAF SING N N 13 CKH CAF NAG SING N N 14 CKH NAG CAH SING N N 15 CKH OAR CAH DOUB N N 16 CKH CAH CAI SING N N 17 CKH FAV CAS SING N N 18 CKH CAI CAS DOUB Y N 19 CKH CAI CAJ SING Y N 20 CKH CAS CAT SING Y N 21 CKH CAJ CAK DOUB Y N 22 CKH CAT CAU DOUB Y N 23 CKH CAK CAU SING Y N 24 CKH CAQ H1 SING N N 25 CKH CAQ H2 SING N N 26 CKH CAQ H3 SING N N 27 CKH NAO H4 SING N N 28 CKH CAM H5 SING N N 29 CKH CAL H6 SING N N 30 CKH CAA H7 SING N N 31 CKH CAB H8 SING N N 32 CKH CAE H9 SING N N 33 CKH CAE H10 SING N N 34 CKH CAF H11 SING N N 35 CKH CAF H12 SING N N 36 CKH NAG H13 SING N N 37 CKH CAJ H14 SING N N 38 CKH CAK H15 SING N N 39 CKH CAU H16 SING N N 40 CKH CAT H17 SING N N 41 # 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 CKH SMILES ACDLabs 12.01 "Fc1ccccc1C(=O)NCCc3c2ccccc2nc3C" CKH InChI InChI 1.03 "InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22)" CKH InChIKey InChI 1.03 UXRKUKRXVWJFER-UHFFFAOYSA-N CKH SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]c2ccccc2c1CCNC(=O)c3ccccc3F" CKH SMILES CACTVS 3.370 "Cc1[nH]c2ccccc2c1CCNC(=O)c3ccccc3F" CKH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccccc2[nH]1)CCNC(=O)c3ccccc3F" CKH SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccccc2[nH]1)CCNC(=O)c3ccccc3F" # 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 CKH "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide" CKH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-fluoranyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]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 CKH "Create component" 2012-08-31 RCSB CKH "Initial release" 2013-02-08 RCSB #