data_2TT # _chem_comp.id 2TT _chem_comp.name "2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-30 _chem_comp.pdbx_modified_date 2014-05-23 _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 315.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TT _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 4OLI _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 2TT C7 C7 C 0 1 Y N N -29.277 20.654 41.984 -3.461 0.582 -0.076 C7 2TT 1 2TT C2 C2 C 0 1 Y N N -29.295 19.294 42.336 -4.611 -0.152 0.223 C2 2TT 2 2TT C4 C4 C 0 1 Y N N -27.808 19.800 44.103 -5.920 1.849 0.076 C4 2TT 3 2TT C6 C6 C 0 1 Y N N -28.502 21.562 42.704 -3.557 1.958 -0.297 C6 2TT 4 2TT CL1 CL1 CL 0 0 N N N -30.253 18.114 41.512 -4.504 -1.862 0.501 CL1 2TT 5 2TT C3 C3 C 0 1 Y N N -28.565 18.877 43.408 -5.834 0.487 0.297 C3 2TT 6 2TT C5 C5 C 0 1 Y N N -27.765 21.134 43.770 -4.784 2.582 -0.220 C5 2TT 7 2TT C8 C8 C 0 1 N N N -29.982 21.209 40.826 -2.148 -0.092 -0.151 C8 2TT 8 2TT O9 O9 O 0 1 N N N -30.884 20.614 40.235 -2.068 -1.288 0.048 O9 2TT 9 2TT N10 N10 N 0 1 N N N -29.502 22.414 40.485 -1.041 0.620 -0.439 N10 2TT 10 2TT C11 C11 C 0 1 Y N N -29.869 23.275 39.455 0.210 0.004 -0.414 C11 2TT 11 2TT C12 C12 C 0 1 Y N N -29.881 23.018 38.069 0.362 -1.324 -0.817 C12 2TT 12 2TT C13 C13 C 0 1 Y N N -30.112 24.121 37.223 1.615 -1.898 -0.784 C13 2TT 13 2TT N14 N14 N 0 1 Y N N -30.285 25.367 37.720 2.666 -1.211 -0.378 N14 2TT 14 2TT C15 C15 C 0 1 Y N N -30.236 25.616 39.031 2.566 0.051 0.012 C15 2TT 15 2TT N16 N16 N 0 1 N N N -30.450 26.881 39.566 3.706 0.736 0.432 N16 2TT 16 2TT C17 C17 C 0 1 N N N -30.366 27.286 40.872 4.916 0.148 0.343 C17 2TT 17 2TT O18 O18 O 0 1 N N N -30.089 26.530 41.786 5.004 -1.008 -0.015 O18 2TT 18 2TT C19 C19 C 0 1 N N N -30.662 28.731 41.199 6.159 0.926 0.688 C19 2TT 19 2TT C20 C20 C 0 1 N N N -31.525 29.003 42.432 7.502 0.203 0.568 C20 2TT 20 2TT C21 C21 C 0 1 N N N -30.039 29.360 42.455 7.115 1.274 -0.454 C21 2TT 21 2TT C22 C22 C 0 1 Y N N -29.989 24.583 39.890 1.339 0.699 0.008 C22 2TT 22 2TT H1 H1 H 0 1 N N N -27.224 19.459 44.945 -6.879 2.343 0.134 H1 2TT 23 2TT H2 H2 H 0 1 N N N -28.485 22.603 42.418 -2.671 2.532 -0.528 H2 2TT 24 2TT H3 H3 H 0 1 N N N -28.578 17.840 43.710 -6.724 -0.079 0.528 H3 2TT 25 2TT H4 H4 H 0 1 N N N -27.162 21.826 44.339 -4.859 3.646 -0.392 H4 2TT 26 2TT H5 H5 H 0 1 N N N -28.759 22.748 41.065 -1.114 1.561 -0.664 H5 2TT 27 2TT H6 H6 H 0 1 N N N -29.721 22.025 37.675 -0.493 -1.895 -1.150 H6 2TT 28 2TT H7 H7 H 0 1 N N N -30.152 23.968 36.155 1.737 -2.926 -1.094 H7 2TT 29 2TT H8 H8 H 0 1 N N N -30.699 27.592 38.908 3.629 1.635 0.787 H8 2TT 30 2TT H9 H9 H 0 1 N N N -30.811 29.407 40.344 6.050 1.654 1.493 H9 2TT 31 2TT H10 H10 H 0 1 N N N -32.281 29.801 42.408 8.276 0.455 1.292 H10 2TT 32 2TT H11 H11 H 0 1 N N N -31.897 28.164 43.038 7.486 -0.836 0.238 H11 2TT 33 2TT H12 H12 H 0 1 N N N -29.342 28.777 43.075 6.845 0.939 -1.456 H12 2TT 34 2TT H13 H13 H 0 1 N N N -29.726 30.415 42.445 7.635 2.230 -0.402 H13 2TT 35 2TT H14 H14 H 0 1 N N N -29.884 24.794 40.944 1.263 1.730 0.322 H14 2TT 36 # 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 2TT C13 N14 DOUB Y N 1 2TT C13 C12 SING Y N 2 2TT N14 C15 SING Y N 3 2TT C12 C11 DOUB Y N 4 2TT C15 N16 SING N N 5 2TT C15 C22 DOUB Y N 6 2TT C11 C22 SING Y N 7 2TT C11 N10 SING N N 8 2TT N16 C17 SING N N 9 2TT O9 C8 DOUB N N 10 2TT N10 C8 SING N N 11 2TT C8 C7 SING N N 12 2TT C17 C19 SING N N 13 2TT C17 O18 DOUB N N 14 2TT C19 C20 SING N N 15 2TT C19 C21 SING N N 16 2TT CL1 C2 SING N N 17 2TT C7 C2 DOUB Y N 18 2TT C7 C6 SING Y N 19 2TT C2 C3 SING Y N 20 2TT C20 C21 SING N N 21 2TT C6 C5 DOUB Y N 22 2TT C3 C4 DOUB Y N 23 2TT C5 C4 SING Y N 24 2TT C4 H1 SING N N 25 2TT C6 H2 SING N N 26 2TT C3 H3 SING N N 27 2TT C5 H4 SING N N 28 2TT N10 H5 SING N N 29 2TT C12 H6 SING N N 30 2TT C13 H7 SING N N 31 2TT N16 H8 SING N N 32 2TT C19 H9 SING N N 33 2TT C20 H10 SING N N 34 2TT C20 H11 SING N N 35 2TT C21 H12 SING N N 36 2TT C21 H13 SING N N 37 2TT C22 H14 SING N N 38 # 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 2TT SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3" 2TT InChI InChI 1.03 "InChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)16(22)19-11-7-8-18-14(9-11)20-15(21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19,20,21,22)" 2TT InChIKey InChI 1.03 BZYFIAMMQPKLOE-UHFFFAOYSA-N 2TT SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2" 2TT SMILES CACTVS 3.385 "Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2" 2TT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl" 2TT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl" # 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 2TT "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide" 2TT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-N-[2-(cyclopropylcarbonylamino)pyridin-4-yl]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 2TT "Create component" 2014-01-30 RCSB 2TT "Initial release" 2014-05-28 RCSB #