data_2O5 # _chem_comp.id 2O5 _chem_comp.name "(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-12 _chem_comp.pdbx_modified_date 2014-10-10 _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 380.828 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2O5 _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 4NW7 _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 2O5 O O O 0 1 N N N -9.381 34.459 3.908 -6.601 -2.322 0.260 O 2O5 1 2O5 C16 C16 C 0 1 N N N -10.585 34.659 3.846 -5.579 -1.453 0.265 C16 2O5 2 2O5 O1 O1 O 0 1 N N N -11.323 33.960 2.962 -4.677 -1.584 1.059 O1 2O5 3 2O5 C15 C15 C 0 1 N N N -11.172 35.722 4.746 -5.555 -0.312 -0.720 C15 2O5 4 2O5 C12 C12 C 0 1 Y N N -12.664 35.480 4.935 -4.311 0.510 -0.506 C12 2O5 5 2O5 C11 C11 C 0 1 Y N N -13.126 34.653 5.967 -3.151 0.198 -1.193 C11 2O5 6 2O5 C10 C10 C 0 1 Y N N -14.509 34.508 6.187 -2.009 0.949 -0.999 C10 2O5 7 2O5 C13 C13 C 0 1 Y N N -13.586 36.187 4.149 -4.332 1.579 0.371 C13 2O5 8 2O5 C14 C14 C 0 1 Y N N -14.958 36.041 4.360 -3.193 2.334 0.569 C14 2O5 9 2O5 C9 C9 C 0 1 Y N N -15.430 35.210 5.376 -2.025 2.020 -0.115 C9 2O5 10 2O5 N3 N3 N 0 1 N N N -16.781 34.995 5.514 -0.870 2.783 0.083 N3 2O5 11 2O5 C8 C8 C 0 1 Y N N -17.240 33.812 5.968 0.367 2.169 0.107 C8 2O5 12 2O5 N1 N1 N 0 1 Y N N -18.570 33.584 5.982 1.474 2.904 0.183 N1 2O5 13 2O5 C7 C7 C 0 1 Y N N -19.066 32.398 6.456 2.658 2.318 0.206 C7 2O5 14 2O5 C17 C17 C 0 1 N N N -20.525 32.206 6.512 3.909 3.155 0.293 C17 2O5 15 2O5 C19 C19 C 0 1 N N N -21.209 33.472 6.991 4.165 4.161 -0.831 C19 2O5 16 2O5 C18 C18 C 0 1 N N N -21.415 32.996 5.554 3.740 4.653 0.553 C18 2O5 17 2O5 N N N 0 1 Y N N -18.222 31.421 6.868 2.749 1.001 0.154 N 2O5 18 2O5 N2 N2 N 0 1 Y N N -16.386 32.835 6.374 0.454 0.844 0.059 N2 2O5 19 2O5 C6 C6 C 0 1 Y N N -16.870 31.642 6.826 1.646 0.258 0.078 C6 2O5 20 2O5 C2 C2 C 0 1 Y N N -16.006 30.678 7.262 1.749 -1.220 0.024 C2 2O5 21 2O5 C1 C1 C 0 1 Y N N -16.499 29.473 7.743 0.595 -1.999 -0.046 C1 2O5 22 2O5 C3 C3 C 0 1 Y N N -14.643 30.908 7.227 2.999 -1.835 0.038 C3 2O5 23 2O5 C4 C4 C 0 1 Y N N -13.759 29.929 7.653 3.088 -3.213 -0.012 C4 2O5 24 2O5 CL CL CL 0 0 N N N -11.979 30.220 7.549 4.645 -3.982 0.005 CL 2O5 25 2O5 C5 C5 C 0 1 Y N N -14.247 28.719 8.139 1.939 -3.981 -0.076 C5 2O5 26 2O5 C C C 0 1 Y N N -15.615 28.493 8.187 0.696 -3.374 -0.096 C 2O5 27 2O5 H1 H1 H 0 1 N N N -9.137 33.793 3.276 -6.572 -3.037 0.911 H1 2O5 28 2O5 H2 H2 H 0 1 N N N -10.671 35.688 5.725 -5.559 -0.709 -1.735 H2 2O5 29 2O5 H3 H3 H 0 1 N N N -11.018 36.711 4.290 -6.435 0.315 -0.571 H3 2O5 30 2O5 H4 H4 H 0 1 N N N -12.421 34.127 6.594 -3.139 -0.635 -1.880 H4 2O5 31 2O5 H5 H5 H 0 1 N N N -14.866 33.861 6.975 -1.104 0.705 -1.535 H5 2O5 32 2O5 H6 H6 H 0 1 N N N -13.231 36.850 3.374 -5.240 1.823 0.902 H6 2O5 33 2O5 H7 H7 H 0 1 N N N -15.658 36.574 3.733 -3.210 3.169 1.254 H7 2O5 34 2O5 H8 H8 H 0 1 N N N -17.427 35.721 5.276 -0.938 3.743 0.204 H8 2O5 35 2O5 H9 H9 H 0 1 N N N -20.913 31.247 6.885 4.775 2.661 0.734 H9 2O5 36 2O5 H10 H10 H 0 1 N N N -20.615 34.376 7.190 5.200 4.329 -1.130 H10 2O5 37 2O5 H11 H11 H 0 1 N N N -22.036 33.410 7.714 3.429 4.217 -1.634 H11 2O5 38 2O5 H12 H12 H 0 1 N N N -20.967 33.554 4.719 2.724 5.033 0.663 H12 2O5 39 2O5 H13 H13 H 0 1 N N N -22.388 32.588 5.242 4.495 5.145 1.166 H13 2O5 40 2O5 H14 H14 H 0 1 N N N -17.564 29.296 7.773 -0.376 -1.527 -0.061 H14 2O5 41 2O5 H15 H15 H 0 1 N N N -14.266 31.854 6.867 3.897 -1.236 0.088 H15 2O5 42 2O5 H16 H16 H 0 1 N N N -13.561 27.957 8.478 2.012 -5.058 -0.116 H16 2O5 43 2O5 H17 H17 H 0 1 N N N -15.994 27.557 8.569 -0.198 -3.978 -0.150 H17 2O5 44 # 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 2O5 O1 C16 DOUB N N 1 2O5 C16 O SING N N 2 2O5 C16 C15 SING N N 3 2O5 C13 C14 DOUB Y N 4 2O5 C13 C12 SING Y N 5 2O5 C14 C9 SING Y N 6 2O5 C15 C12 SING N N 7 2O5 C12 C11 DOUB Y N 8 2O5 C9 N3 SING N N 9 2O5 C9 C10 DOUB Y N 10 2O5 N3 C8 SING N N 11 2O5 C18 C17 SING N N 12 2O5 C18 C19 SING N N 13 2O5 C11 C10 SING Y N 14 2O5 C8 N1 DOUB Y N 15 2O5 C8 N2 SING Y N 16 2O5 N1 C7 SING Y N 17 2O5 N2 C6 DOUB Y N 18 2O5 C7 C17 SING N N 19 2O5 C7 N DOUB Y N 20 2O5 C17 C19 SING N N 21 2O5 C6 N SING Y N 22 2O5 C6 C2 SING N N 23 2O5 C3 C2 DOUB Y N 24 2O5 C3 C4 SING Y N 25 2O5 C2 C1 SING Y N 26 2O5 CL C4 SING N N 27 2O5 C4 C5 DOUB Y N 28 2O5 C1 C DOUB Y N 29 2O5 C5 C SING Y N 30 2O5 O H1 SING N N 31 2O5 C15 H2 SING N N 32 2O5 C15 H3 SING N N 33 2O5 C11 H4 SING N N 34 2O5 C10 H5 SING N N 35 2O5 C13 H6 SING N N 36 2O5 C14 H7 SING N N 37 2O5 N3 H8 SING N N 38 2O5 C17 H9 SING N N 39 2O5 C19 H10 SING N N 40 2O5 C19 H11 SING N N 41 2O5 C18 H12 SING N N 42 2O5 C18 H13 SING N N 43 2O5 C1 H14 SING N N 44 2O5 C3 H15 SING N N 45 2O5 C5 H16 SING N N 46 2O5 C H17 SING N N 47 # 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 2O5 SMILES ACDLabs 12.01 "O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4cccc(Cl)c4" 2O5 InChI InChI 1.03 "InChI=1S/C20H17ClN4O2/c21-15-3-1-2-14(11-15)19-23-18(13-6-7-13)24-20(25-19)22-16-8-4-12(5-9-16)10-17(26)27/h1-5,8-9,11,13H,6-7,10H2,(H,26,27)(H,22,23,24,25)" 2O5 InChIKey InChI 1.03 CJQFUKZLNADPJB-UHFFFAOYSA-N 2O5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(Cl)c3)C4CC4)cc1" 2O5 SMILES CACTVS 3.385 "OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(Cl)c3)C4CC4)cc1" 2O5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2nc(nc(n2)Nc3ccc(cc3)CC(=O)O)C4CC4" 2O5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2nc(nc(n2)Nc3ccc(cc3)CC(=O)O)C4CC4" # 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 2O5 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid" 2O5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2O5 "Create component" 2013-12-12 RCSB 2O5 "Initial release" 2014-10-15 RCSB #