data_E1W # _chem_comp.id E1W _chem_comp.name "6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-11 _chem_comp.pdbx_modified_date 2019-08-16 _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 293.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E1W _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 6FPH _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 E1W C17 C1 C 0 1 N N N -63.319 -10.085 -113.639 -1.724 2.089 -0.581 C17 E1W 1 E1W C01 C2 C 0 1 N N N -66.091 -16.029 -113.073 4.251 0.422 1.116 C01 E1W 2 E1W C02 C3 C 0 1 Y N N -65.420 -14.671 -112.863 2.827 0.544 0.636 C02 E1W 3 E1W C03 C4 C 0 1 Y N N -64.858 -14.011 -113.952 2.067 1.640 1.007 C03 E1W 4 E1W C04 C5 C 0 1 Y N N -64.228 -12.757 -113.768 0.760 1.752 0.567 C04 E1W 5 E1W C05 C6 C 0 1 Y N N -64.157 -12.151 -112.518 0.214 0.763 -0.249 C05 E1W 6 E1W C06 C7 C 0 1 Y N N -64.742 -12.836 -111.393 0.979 -0.331 -0.617 C06 E1W 7 E1W C07 C8 C 0 1 N N N -64.728 -12.257 -109.974 0.391 -1.402 -1.500 C07 E1W 8 E1W C08 C9 C 0 1 Y N N -65.361 -14.082 -111.587 2.286 -0.438 -0.174 C08 E1W 9 E1W C11 C10 C 0 1 N N N -62.781 -10.339 -111.288 -1.823 -0.262 -1.248 C11 E1W 10 E1W C12 C11 C 0 1 Y N N -63.574 -9.206 -110.656 -2.214 -1.202 -0.138 C12 E1W 11 E1W C19 C12 C 0 1 N N N -63.984 -10.699 -114.854 -0.965 3.271 -0.035 C19 E1W 12 E1W N10 N1 N 0 1 N N N -63.461 -10.859 -112.466 -1.112 0.890 -0.686 N10 E1W 13 E1W N13 N2 N 0 1 Y N N -63.319 -8.659 -109.481 -3.380 -1.212 0.535 N13 E1W 14 E1W N14 N3 N 0 1 Y N N -64.244 -7.686 -109.257 -3.313 -2.168 1.398 N14 E1W 15 E1W N15 N4 N 0 1 Y N N -65.071 -7.667 -110.342 -2.167 -2.744 1.291 N15 E1W 16 E1W N16 N5 N 0 1 Y N N -64.628 -8.627 -111.197 -1.487 -2.173 0.358 N16 E1W 17 E1W O18 O1 O 0 1 N N N -62.738 -9.052 -113.665 -2.882 2.214 -0.919 O18 E1W 18 E1W O20 O2 O 0 1 N N N -63.657 -12.077 -114.921 -0.001 2.823 0.922 O20 E1W 19 E1W CL CL1 CL 0 0 N N N -66.096 -14.961 -110.217 3.247 -1.808 -0.633 CL E1W 20 E1W H011 H1 H 0 0 N N N -65.348 -16.830 -112.945 4.918 0.899 0.399 H011 E1W 21 E1W H013 H2 H 0 0 N N N -66.898 -16.157 -112.336 4.351 0.909 2.086 H013 E1W 22 E1W H012 H3 H 0 0 N N N -66.511 -16.077 -114.089 4.513 -0.632 1.210 H012 E1W 23 E1W H031 H4 H 0 0 N N N -64.903 -14.455 -114.936 2.493 2.405 1.639 H031 E1W 24 E1W H072 H5 H 0 0 N N N -65.628 -11.644 -109.819 0.119 -0.970 -2.463 H072 E1W 25 E1W H071 H6 H 0 0 N N N -64.714 -13.079 -109.243 1.125 -2.193 -1.650 H071 E1W 26 E1W H073 H7 H 0 0 N N N -63.832 -11.633 -109.842 -0.498 -1.817 -1.024 H073 E1W 27 E1W H111 H8 H 0 0 N N N -62.664 -11.149 -110.553 -1.174 -0.781 -1.953 H111 E1W 28 E1W H112 H9 H 0 0 N N N -61.789 -9.964 -111.581 -2.719 0.082 -1.765 H112 E1W 29 E1W H191 H10 H 0 0 N N N -63.628 -10.192 -115.763 -0.455 3.783 -0.851 H191 E1W 30 E1W H192 H11 H 0 0 N N N -65.075 -10.584 -114.773 -1.660 3.958 0.447 H192 E1W 31 E1W H1 H12 H 0 1 N N N -62.575 -8.915 -108.863 -4.130 -0.612 0.396 H1 E1W 32 # # 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 E1W O20 C19 SING N N 1 E1W O20 C04 SING N N 2 E1W C19 C17 SING N N 3 E1W C03 C04 DOUB Y N 4 E1W C03 C02 SING Y N 5 E1W C04 C05 SING Y N 6 E1W O18 C17 DOUB N N 7 E1W C17 N10 SING N N 8 E1W C01 C02 SING N N 9 E1W C02 C08 DOUB Y N 10 E1W C05 N10 SING N N 11 E1W C05 C06 DOUB Y N 12 E1W N10 C11 SING N N 13 E1W C08 C06 SING Y N 14 E1W C08 CL SING N N 15 E1W C06 C07 SING N N 16 E1W C11 C12 SING N N 17 E1W N16 C12 DOUB Y N 18 E1W N16 N15 SING Y N 19 E1W C12 N13 SING Y N 20 E1W N15 N14 DOUB Y N 21 E1W N13 N14 SING Y N 22 E1W C01 H011 SING N N 23 E1W C01 H013 SING N N 24 E1W C01 H012 SING N N 25 E1W C03 H031 SING N N 26 E1W C07 H072 SING N N 27 E1W C07 H071 SING N N 28 E1W C07 H073 SING N N 29 E1W C11 H111 SING N N 30 E1W C11 H112 SING N N 31 E1W C19 H191 SING N N 32 E1W C19 H192 SING N N 33 E1W N13 H1 SING N N 34 # # 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 E1W InChI InChI 1.03 "InChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17)" E1W InChIKey InChI 1.03 YZYWMDSEBRUKPG-UHFFFAOYSA-N E1W SMILES_CANONICAL CACTVS 3.385 "Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl" E1W SMILES CACTVS 3.385 "Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl" E1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)Cc3[nH]nnn3" E1W SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)Cc3[nH]nnn3" # _pdbx_chem_comp_identifier.comp_id E1W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E1W "Create component" 2018-02-11 EBI E1W "Initial release" 2019-08-21 RCSB ##