data_VX1 # _chem_comp.id VX1 _chem_comp.name "4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-28 _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 322.748 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VX1 _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 3BGP _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 VX1 N1 N1 N 0 1 N N N 20.180 30.887 -1.071 3.230 3.859 0.036 N1 VX1 1 VX1 C2 C2 C 0 1 Y N N 20.784 31.558 -0.021 3.714 2.564 -0.031 C2 VX1 2 VX1 N3 N3 N 0 1 Y N N 20.998 30.914 1.141 5.021 2.368 -0.134 N3 VX1 3 VX1 C4 C4 C 0 1 Y N N 21.583 31.532 2.185 5.524 1.145 -0.200 C4 VX1 4 VX1 C5 C5 C 0 1 Y N N 21.980 32.873 2.071 4.670 0.059 -0.160 C5 VX1 5 VX1 C6 C6 C 0 1 Y N N 21.741 33.536 0.829 3.295 0.296 -0.051 C6 VX1 6 VX1 N7 N7 N 0 1 Y N N 21.144 32.841 -0.175 2.861 1.554 0.016 N7 VX1 7 VX1 C8 C8 C 0 1 Y N N 22.129 34.974 0.612 2.339 -0.833 -0.005 C8 VX1 8 VX1 C9 C9 C 0 1 Y N N 22.324 35.859 1.731 2.829 -2.153 0.035 C9 VX1 9 VX1 C10 C10 C 0 1 Y N N 22.679 37.184 1.558 1.999 -3.222 0.078 C10 VX1 10 VX1 C11 C11 C 0 1 Y N N 22.863 37.715 0.233 0.601 -3.024 0.084 C11 VX1 11 VX1 N12 N12 N 0 1 Y N N 23.185 38.875 -0.282 -0.466 -3.789 0.119 N12 VX1 12 VX1 O13 O13 O 0 1 Y N N 23.221 38.860 -1.488 -1.494 -3.151 0.108 O13 VX1 13 VX1 C14 C14 C 0 1 Y N N 22.924 37.668 -2.042 -1.302 -1.823 0.062 C14 VX1 14 VX1 C15 C15 C 0 1 Y N N 22.898 37.392 -3.514 -2.337 -0.775 0.037 C15 VX1 15 VX1 C16 C16 C 0 1 Y N N 22.676 36.079 -4.055 -3.432 -0.890 -0.825 C16 VX1 16 VX1 C17 C17 C 0 1 Y N N 22.663 35.887 -5.452 -4.397 0.095 -0.842 C17 VX1 17 VX1 C18 C18 C 0 1 Y N N 22.870 36.985 -6.320 -4.283 1.196 -0.010 C18 VX1 18 VX1 CL19 CL19 CL 0 0 N N N 22.853 36.745 -8.038 -5.502 2.432 -0.039 CL19 VX1 19 VX1 C20 C20 C 0 1 Y N N 23.088 38.274 -5.799 -3.200 1.316 0.847 C20 VX1 20 VX1 C21 C21 C 0 1 Y N N 23.104 38.484 -4.414 -2.231 0.336 0.879 C21 VX1 21 VX1 C22 C22 C 0 1 Y N N 22.663 36.807 -0.945 0.082 -1.641 0.043 C22 VX1 22 VX1 C23 C23 C 0 1 Y N N 22.297 35.447 -0.711 0.981 -0.573 0.004 C23 VX1 23 VX1 HN1 HN1 H 0 1 N N N 20.034 31.520 -1.832 3.845 4.609 0.006 HN1 VX1 24 VX1 HN1A HN1A H 0 0 N N N 20.769 30.137 -1.370 2.276 4.017 0.107 HN1A VX1 25 VX1 H4 H4 H 0 1 N N N 21.746 30.996 3.108 6.591 0.998 -0.284 H4 VX1 26 VX1 H5 H5 H 0 1 N N N 22.451 33.387 2.896 5.054 -0.949 -0.212 H5 VX1 27 VX1 H9 H9 H 0 1 N N N 22.189 35.478 2.732 3.896 -2.317 0.031 H9 VX1 28 VX1 H10 H10 H 0 1 N N N 22.818 37.822 2.419 2.405 -4.222 0.108 H10 VX1 29 VX1 H16 H16 H 0 1 N N N 22.519 35.241 -3.392 -3.522 -1.747 -1.475 H16 VX1 30 VX1 H17 H17 H 0 1 N N N 22.495 34.901 -5.860 -5.243 0.007 -1.507 H17 VX1 31 VX1 H20 H20 H 0 1 N N N 23.244 39.106 -6.470 -3.118 2.177 1.493 H20 VX1 32 VX1 H21 H21 H 0 1 N N N 23.273 39.477 -4.024 -1.390 0.429 1.550 H21 VX1 33 VX1 H23 H23 H 0 1 N N N 22.148 34.778 -1.546 0.619 0.445 -0.022 H23 VX1 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 VX1 N1 C2 SING N N 1 VX1 C2 N3 DOUB Y N 2 VX1 C2 N7 SING Y N 3 VX1 N3 C4 SING Y N 4 VX1 C4 C5 DOUB Y N 5 VX1 C5 C6 SING Y N 6 VX1 C6 N7 DOUB Y N 7 VX1 C6 C8 SING Y N 8 VX1 C8 C9 SING Y N 9 VX1 C8 C23 DOUB Y N 10 VX1 C9 C10 DOUB Y N 11 VX1 C10 C11 SING Y N 12 VX1 C11 N12 DOUB Y N 13 VX1 C11 C22 SING Y N 14 VX1 N12 O13 SING Y N 15 VX1 O13 C14 SING Y N 16 VX1 C14 C15 SING Y N 17 VX1 C14 C22 DOUB Y N 18 VX1 C15 C16 DOUB Y N 19 VX1 C15 C21 SING Y N 20 VX1 C16 C17 SING Y N 21 VX1 C17 C18 DOUB Y N 22 VX1 C18 CL19 SING N N 23 VX1 C18 C20 SING Y N 24 VX1 C20 C21 DOUB Y N 25 VX1 C22 C23 SING Y N 26 VX1 N1 HN1 SING N N 27 VX1 N1 HN1A SING N N 28 VX1 C4 H4 SING N N 29 VX1 C5 H5 SING N N 30 VX1 C9 H9 SING N N 31 VX1 C10 H10 SING N N 32 VX1 C16 H16 SING N N 33 VX1 C17 H17 SING N N 34 VX1 C20 H20 SING N N 35 VX1 C21 H21 SING N N 36 VX1 C23 H23 SING N N 37 # 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 VX1 SMILES ACDLabs 10.04 "Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4" VX1 SMILES_CANONICAL CACTVS 3.341 "Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2" VX1 SMILES CACTVS 3.341 "Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2" VX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl" VX1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl" VX1 InChI InChI 1.03 "InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)" VX1 InChIKey InChI 1.03 AQVFETGXIRKVAQ-UHFFFAOYSA-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 VX1 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine" VX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VX1 "Create component" 2007-11-28 RCSB VX1 "Modify aromatic_flag" 2011-06-04 RCSB VX1 "Modify descriptor" 2011-06-04 RCSB #