data_1CM # _chem_comp.id 1CM _chem_comp.name "(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 240.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 1CM O23 O23 O 0 1 N N N -16.918 -2.723 69.742 -0.539 0.915 -1.214 O23 1CM 1 1CM C22 C22 C 0 1 N N N -16.122 -1.914 69.308 -0.193 0.730 -0.066 C22 1CM 2 1CM C31 C31 C 0 1 N N R -15.673 -0.794 70.196 1.192 1.126 0.377 C31 1CM 3 1CM C36 C36 C 0 1 N N N -15.975 0.573 69.527 1.682 2.301 -0.471 C36 1CM 4 1CM C35 C35 C 0 1 N N N -17.492 0.770 69.351 3.011 2.814 0.089 C35 1CM 5 1CM C33 C33 C 0 1 Y N N -13.797 -1.978 71.423 2.791 -0.565 1.300 C33 1CM 6 1CM C32 C32 C 0 1 Y N N -14.181 -0.993 70.484 2.127 -0.043 0.205 C32 1CM 7 1CM C41 C41 C 0 1 Y N N -11.825 -0.436 70.136 3.179 -1.667 -1.206 C41 1CM 8 1CM C42 C42 C 0 1 Y N N -11.455 -1.421 71.077 3.843 -2.188 -0.111 C42 1CM 9 1CM N21 N21 N 0 1 N N N -15.612 -1.980 68.041 -1.048 0.171 0.813 N21 1CM 10 1CM C14 C14 C 0 1 Y N N -15.922 -2.949 67.086 -2.365 -0.093 0.435 C14 1CM 11 1CM C15 C15 C 0 1 Y N N -15.292 -2.874 65.824 -3.406 0.000 1.357 C15 1CM 12 1CM C11 C11 C 0 1 Y N N -12.443 -2.191 71.718 3.649 -1.637 1.142 C11 1CM 13 1CM C16 C16 C 0 1 Y N N -15.598 -3.823 64.874 -4.695 -0.268 0.943 C16 1CM 14 1CM N11 N11 N 0 1 Y N N -16.476 -4.786 65.157 -4.946 -0.607 -0.308 N11 1CM 15 1CM C12 C12 C 0 1 Y N N -17.104 -4.903 66.345 -3.988 -0.705 -1.210 C12 1CM 16 1CM C10 C10 C 0 1 Y N N -13.181 -0.220 69.837 2.318 -0.597 -1.047 C10 1CM 17 1CM C13 C13 C 0 1 Y N N -16.851 -4.000 67.335 -2.675 -0.449 -0.877 C13 1CM 18 1CM H31 H31 H 0 1 N N N -16.220 -0.798 71.150 1.167 1.420 1.427 H31 1CM 19 1CM H361 1H36 H 0 0 N N N -15.498 0.595 68.536 0.943 3.102 -0.444 H361 1CM 20 1CM H362 2H36 H 0 0 N N N -15.579 1.379 70.162 1.825 1.972 -1.500 H362 1CM 21 1CM H351 1H35 H 0 0 N N N -17.907 -0.074 68.781 3.294 3.730 -0.430 H351 1CM 22 1CM H352 2H35 H 0 0 N N N -17.679 1.708 68.807 2.901 3.019 1.154 H352 1CM 23 1CM H353 3H35 H 0 0 N N N -17.973 0.817 70.339 3.783 2.059 -0.058 H353 1CM 24 1CM H33 H33 H 0 1 N N N -14.553 -2.571 71.917 2.639 -0.135 2.279 H33 1CM 25 1CM H41 H41 H 0 1 N N N -11.064 0.153 69.645 3.332 -2.097 -2.185 H41 1CM 26 1CM H42 H42 H 0 1 N N N -10.412 -1.584 71.305 4.515 -3.025 -0.235 H42 1CM 27 1CM H21 H21 H 0 1 N N N -14.959 -1.271 67.775 -0.748 -0.049 1.709 H21 1CM 28 1CM H15 H15 H 0 1 N N N -14.584 -2.088 65.608 -3.207 0.277 2.382 H15 1CM 29 1CM H11 H11 H 0 1 N N N -12.159 -2.945 72.437 4.168 -2.044 1.997 H11 1CM 30 1CM H16 H16 H 0 1 N N N -15.128 -3.787 63.902 -5.507 -0.199 1.651 H16 1CM 31 1CM H12 H12 H 0 1 N N N -17.804 -5.708 66.511 -4.237 -0.986 -2.223 H12 1CM 32 1CM H10 H10 H 0 1 N N N -13.462 0.533 69.116 1.799 -0.190 -1.902 H10 1CM 33 1CM H13 H13 H 0 1 N N N -17.346 -4.080 68.291 -1.895 -0.531 -1.620 H13 1CM 34 # 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 1CM O23 C22 DOUB N N 1 1CM C22 C31 SING N N 2 1CM C22 N21 SING N N 3 1CM C31 C36 SING N N 4 1CM C31 C32 SING N N 5 1CM C31 H31 SING N N 6 1CM C36 C35 SING N N 7 1CM C36 H361 SING N N 8 1CM C36 H362 SING N N 9 1CM C35 H351 SING N N 10 1CM C35 H352 SING N N 11 1CM C35 H353 SING N N 12 1CM C33 C32 DOUB Y N 13 1CM C33 C11 SING Y N 14 1CM C33 H33 SING N N 15 1CM C32 C10 SING Y N 16 1CM C41 C42 SING Y N 17 1CM C41 C10 DOUB Y N 18 1CM C41 H41 SING N N 19 1CM C42 C11 DOUB Y N 20 1CM C42 H42 SING N N 21 1CM N21 C14 SING N N 22 1CM N21 H21 SING N N 23 1CM C14 C15 DOUB Y N 24 1CM C14 C13 SING Y N 25 1CM C15 C16 SING Y N 26 1CM C15 H15 SING N N 27 1CM C11 H11 SING N N 28 1CM C16 N11 DOUB Y N 29 1CM C16 H16 SING N N 30 1CM N11 C12 SING Y N 31 1CM C12 C13 DOUB Y N 32 1CM C12 H12 SING N N 33 1CM C10 H10 SING N N 34 1CM C13 H13 SING N N 35 # 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 1CM SMILES ACDLabs 10.04 "O=C(Nc1ccncc1)C(c2ccccc2)CC" 1CM SMILES_CANONICAL CACTVS 3.341 "CC[C@@H](C(=O)Nc1ccncc1)c2ccccc2" 1CM SMILES CACTVS 3.341 "CC[CH](C(=O)Nc1ccncc1)c2ccccc2" 1CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](c1ccccc1)C(=O)Nc2ccncc2" 1CM SMILES "OpenEye OEToolkits" 1.5.0 "CCC(c1ccccc1)C(=O)Nc2ccncc2" 1CM InChI InChI 1.03 "InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1" 1CM InChIKey InChI 1.03 MODBYAQUXXEFRM-CQSZACIVSA-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 1CM "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-phenyl-N-pyridin-4-ylbutanamide" 1CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-phenyl-N-pyridin-4-yl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1CM "Create component" 2006-03-16 EBI 1CM "Modify descriptor" 2011-06-04 RCSB #