data_1EQ # _chem_comp.id 1EQ _chem_comp.name "3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-07 _chem_comp.pdbx_modified_date 2014-06-06 _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 309.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EQ _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 4IJW _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 1EQ C1 C1 C 0 1 Y N N 45.695 63.376 80.436 2.193 0.472 2.592 C1 1EQ 1 1EQ C2 C2 C 0 1 Y N N 45.007 63.108 81.558 1.267 -0.213 1.890 C2 1EQ 2 1EQ N3 N3 N 0 1 Y N N 45.125 61.888 82.196 1.443 -0.451 0.558 N3 1EQ 3 1EQ C4 C4 C 0 1 Y N N 45.945 60.911 81.721 2.567 0.004 -0.087 C4 1EQ 4 1EQ C5 C5 C 0 1 Y N N 46.715 61.157 80.506 3.542 0.721 0.632 C5 1EQ 5 1EQ C6 C6 C 0 1 Y N N 46.589 62.330 79.867 3.351 0.956 1.958 C6 1EQ 6 1EQ C7 C7 C 0 1 Y N N 44.541 61.417 83.343 0.705 -1.093 -0.387 C7 1EQ 7 1EQ N8 N8 N 0 1 Y N N 44.968 60.186 83.569 1.360 -1.016 -1.517 N8 1EQ 8 1EQ N9 N9 N 0 1 Y N N 45.876 59.855 82.507 2.461 -0.371 -1.352 N9 1EQ 9 1EQ C10 C10 C 0 1 N N N 43.557 62.169 84.201 -0.624 -1.770 -0.172 C10 1EQ 10 1EQ C11 C11 C 0 1 Y N N 42.306 62.593 83.445 -1.823 -0.856 -0.153 C11 1EQ 11 1EQ C12 C12 C 0 1 N N N 43.433 61.767 85.637 -0.810 -3.167 -0.766 C12 1EQ 12 1EQ C13 C13 C 0 1 N N N 44.085 63.054 85.288 -0.654 -2.993 0.746 C13 1EQ 13 1EQ C14 C14 C 0 1 Y N N 41.745 63.846 83.664 -2.191 -0.176 -1.299 C14 1EQ 14 1EQ C15 C15 C 0 1 Y N N 40.584 64.185 82.969 -3.291 0.662 -1.283 C15 1EQ 15 1EQ C16 C16 C 0 1 Y N N 40.000 63.307 82.048 -4.022 0.820 -0.119 C16 1EQ 16 1EQ C17 C17 C 0 1 Y N N 40.556 62.066 81.804 -3.653 0.139 1.028 C17 1EQ 17 1EQ C18 C18 C 0 1 Y N N 41.709 61.720 82.515 -2.557 -0.703 1.008 C18 1EQ 18 1EQ CL19 CL19 CL 0 0 N N N 38.563 63.780 81.209 -5.402 1.872 -0.097 CL19 1EQ 19 1EQ C20 C20 C 0 1 N N N 47.620 60.071 79.995 4.781 1.227 -0.060 C20 1EQ 20 1EQ C21 C21 C 0 1 N N N 48.971 60.459 79.499 4.592 2.202 -1.224 C21 1EQ 21 1EQ C22 C22 C 0 1 N N N 47.895 60.038 78.541 5.029 0.761 -1.497 C22 1EQ 22 1EQ H1 H1 H 0 1 N N N 45.601 64.337 79.953 2.043 0.654 3.646 H1 1EQ 23 1EQ H2 H2 H 0 1 N N N 44.350 63.860 81.969 0.379 -0.577 2.386 H2 1EQ 24 1EQ H3 H3 H 0 1 N N N 47.130 62.513 78.950 4.090 1.504 2.524 H3 1EQ 25 1EQ H4 H4 H 0 1 N N N 42.446 61.765 86.124 -1.799 -3.426 -1.144 H4 1EQ 26 1EQ H5 H5 H 0 1 N N N 44.036 60.934 86.028 0.029 -3.597 -1.313 H5 1EQ 27 1EQ H6 H6 H 0 1 N N N 45.170 63.174 85.420 0.288 -3.309 1.194 H6 1EQ 28 1EQ H7 H7 H 0 1 N N N 43.581 64.005 85.516 -1.541 -3.138 1.363 H7 1EQ 29 1EQ H8 H8 H 0 1 N N N 42.198 64.541 84.356 -1.620 -0.299 -2.207 H8 1EQ 30 1EQ H9 H9 H 0 1 N N N 40.125 65.147 83.145 -3.578 1.193 -2.178 H9 1EQ 31 1EQ H10 H10 H 0 1 N N N 40.115 61.387 81.089 -4.223 0.262 1.936 H10 1EQ 32 1EQ H11 H11 H 0 1 N N N 42.156 60.752 82.346 -2.268 -1.235 1.903 H11 1EQ 33 1EQ H12 H12 H 0 1 N N N 47.547 59.099 80.505 5.652 1.370 0.579 H12 1EQ 34 1EQ H13 H13 H 0 1 N N N 49.835 59.803 79.681 3.571 2.478 -1.489 H13 1EQ 35 1EQ H14 H14 H 0 1 N N N 49.293 61.510 79.540 5.338 2.987 -1.350 H14 1EQ 36 1EQ H15 H15 H 0 1 N N N 47.429 60.780 77.876 6.062 0.597 -1.802 H15 1EQ 37 1EQ H16 H16 H 0 1 N N N 47.971 59.074 78.017 4.295 0.088 -1.941 H16 1EQ 38 # 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 1EQ C22 C21 SING N N 1 1EQ C22 C20 SING N N 2 1EQ C21 C20 SING N N 3 1EQ C6 C1 SING Y N 4 1EQ C6 C5 DOUB Y N 5 1EQ C20 C5 SING N N 6 1EQ C1 C2 DOUB Y N 7 1EQ C5 C4 SING Y N 8 1EQ CL19 C16 SING N N 9 1EQ C2 N3 SING Y N 10 1EQ C4 N3 SING Y N 11 1EQ C4 N9 DOUB Y N 12 1EQ C17 C16 DOUB Y N 13 1EQ C17 C18 SING Y N 14 1EQ C16 C15 SING Y N 15 1EQ N3 C7 SING Y N 16 1EQ N9 N8 SING Y N 17 1EQ C18 C11 DOUB Y N 18 1EQ C15 C14 DOUB Y N 19 1EQ C7 N8 DOUB Y N 20 1EQ C7 C10 SING N N 21 1EQ C11 C14 SING Y N 22 1EQ C11 C10 SING N N 23 1EQ C10 C13 SING N N 24 1EQ C10 C12 SING N N 25 1EQ C13 C12 SING N N 26 1EQ C1 H1 SING N N 27 1EQ C2 H2 SING N N 28 1EQ C6 H3 SING N N 29 1EQ C12 H4 SING N N 30 1EQ C12 H5 SING N N 31 1EQ C13 H6 SING N N 32 1EQ C13 H7 SING N N 33 1EQ C14 H8 SING N N 34 1EQ C15 H9 SING N N 35 1EQ C17 H10 SING N N 36 1EQ C18 H11 SING N N 37 1EQ C20 H12 SING N N 38 1EQ C21 H13 SING N N 39 1EQ C21 H14 SING N N 40 1EQ C22 H15 SING N N 41 1EQ C22 H16 SING N N 42 # 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 1EQ SMILES ACDLabs 12.01 "Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5" 1EQ InChI InChI 1.03 "InChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2" 1EQ InChIKey InChI 1.03 DSIKPABWAOKGSR-UHFFFAOYSA-N 1EQ SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC5" 1EQ SMILES CACTVS 3.370 "Clc1ccc(cc1)C2(CC2)c3nnc4n3cccc4C5CC5" 1EQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2nnc(n2c1)C3(CC3)c4ccc(cc4)Cl)C5CC5" 1EQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c2nnc(n2c1)C3(CC3)c4ccc(cc4)Cl)C5CC5" # 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 1EQ "SYSTEMATIC NAME" ACDLabs 12.01 "3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine" 1EQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1EQ "Create component" 2013-01-07 RCSB 1EQ "Modify atom id" 2013-04-01 RCSB 1EQ "Initial release" 2014-06-11 RCSB #