data_5EG # _chem_comp.id 5EG _chem_comp.name "2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl2 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-16 _chem_comp.pdbx_modified_date 2016-06-10 _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 436.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5EG _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 5DRT _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 5EG C2 C1 C 0 1 N N N -39.098 6.700 15.652 0.933 -1.810 0.246 C2 5EG 1 5EG C3 C2 C 0 1 N N N -39.709 7.716 14.719 1.641 -2.447 -0.921 C3 5EG 2 5EG O1 O1 O 0 1 N N N -39.257 6.781 16.856 1.518 -1.647 1.296 O1 5EG 3 5EG C11 C3 C 0 1 Y N N -36.634 10.529 14.585 3.901 1.673 -0.525 C11 5EG 4 5EG C12 C4 C 0 1 Y N N -35.624 10.648 15.570 4.098 2.047 -1.845 C12 5EG 5 5EG C13 C5 C 0 1 Y N N -34.277 10.832 15.175 4.091 3.384 -2.193 C13 5EG 6 5EG C14 C6 C 0 1 Y N N -33.908 10.852 13.812 3.889 4.350 -1.224 C14 5EG 7 5EG C15 C7 C 0 1 Y N N -34.899 10.729 12.827 3.693 3.981 0.094 C15 5EG 8 5EG C16 C8 C 0 1 Y N N -36.238 10.569 13.232 3.693 2.645 0.445 C16 5EG 9 5EG C20 C9 C 0 1 N N N -37.102 6.044 13.095 -2.290 -0.423 1.081 C20 5EG 10 5EG C23 C10 C 0 1 Y N N -35.804 6.268 11.001 -4.300 -0.284 -0.185 C23 5EG 11 5EG C24 C11 C 0 1 Y N N -35.123 5.314 10.229 -4.812 0.803 0.511 C24 5EG 12 5EG C25 C12 C 0 1 Y N N -34.028 5.668 9.435 -6.152 1.119 0.406 C25 5EG 13 5EG C26 C13 C 0 1 Y N N -33.608 6.996 9.449 -6.985 0.354 -0.391 C26 5EG 14 5EG C28 C14 C 0 1 Y N N -34.249 7.944 10.249 -6.477 -0.729 -1.087 C28 5EG 15 5EG C29 C15 C 0 1 Y N N -35.355 7.590 11.028 -5.137 -1.050 -0.985 C29 5EG 16 5EG N4 N1 N 0 1 Y N N -40.499 8.730 15.411 3.016 -2.777 -0.537 N4 5EG 17 5EG N5 N2 N 0 1 Y N N -41.841 8.655 15.572 3.421 -3.886 -0.016 N5 5EG 18 5EG N6 N3 N 0 1 Y N N -42.220 9.753 16.254 4.690 -3.811 0.186 N6 5EG 19 5EG N7 N4 N 0 1 Y N N -41.066 10.537 16.517 5.117 -2.658 -0.201 N7 5EG 20 5EG C8 C16 C 0 1 Y N N -40.126 9.860 15.986 4.095 -1.983 -0.666 C8 5EG 21 5EG C9 C17 C 0 1 N N N -38.702 10.390 16.110 4.122 -0.586 -1.232 C9 5EG 22 5EG O10 O2 O 0 1 N N N -38.024 10.375 14.830 3.907 0.358 -0.181 O10 5EG 23 5EG CL1 CL1 CL 0 0 N N N -37.480 10.399 12.029 3.447 2.181 2.100 CL1 5EG 24 5EG N18 N5 N 0 1 N N N -38.412 5.654 15.173 -0.350 -1.415 0.122 N18 5EG 25 5EG N19 N6 N 0 1 N N N -38.128 5.445 13.761 -1.007 -0.817 1.206 N19 5EG 26 5EG O21 O3 O 0 1 N N N -36.407 6.839 13.713 -2.860 0.096 2.022 O21 5EG 27 5EG N22 N7 N 0 1 N N N -36.879 5.784 11.786 -2.941 -0.604 -0.085 N22 5EG 28 5EG CL2 CL2 CL 0 0 N N N -32.244 7.487 8.493 -8.669 0.754 -0.520 CL2 5EG 29 5EG H1 H1 H 0 1 N N N -40.362 7.189 14.008 1.117 -3.357 -1.212 H1 5EG 30 5EG H2 H2 H 0 1 N N N -38.899 8.218 14.170 1.656 -1.752 -1.761 H2 5EG 31 5EG H3 H3 H 0 1 N N N -35.880 10.599 16.618 4.257 1.293 -2.602 H3 5EG 32 5EG H4 H4 H 0 1 N N N -33.516 10.960 15.931 4.245 3.675 -3.221 H4 5EG 33 5EG H5 H5 H 0 1 N N N -32.871 10.961 13.530 3.885 5.395 -1.498 H5 5EG 34 5EG H6 H6 H 0 1 N N N -34.640 10.756 11.779 3.531 4.737 0.848 H6 5EG 35 5EG H7 H7 H 0 1 N N N -35.452 4.285 10.249 -4.163 1.400 1.135 H7 5EG 36 5EG H8 H8 H 0 1 N N N -33.522 4.932 8.828 -6.551 1.964 0.948 H8 5EG 37 5EG H9 H9 H 0 1 N N N -33.887 8.961 10.266 -7.129 -1.325 -1.709 H9 5EG 38 5EG H10 H10 H 0 1 N N N -35.854 8.327 11.640 -4.740 -1.893 -1.532 H10 5EG 39 5EG H11 H11 H 0 1 N N N -38.145 9.759 16.818 5.090 -0.400 -1.695 H11 5EG 40 5EG H12 H12 H 0 1 N N N -38.735 11.423 16.486 3.335 -0.482 -1.980 H12 5EG 41 5EG H13 H13 H 0 1 N N N -38.074 4.975 15.825 -0.818 -1.545 -0.717 H13 5EG 42 5EG H14 H14 H 0 1 N N N -38.722 4.824 13.249 -0.539 -0.687 2.045 H14 5EG 43 5EG H15 H15 H 0 1 N N N -37.540 5.190 11.327 -2.467 -0.955 -0.855 H15 5EG 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 5EG CL2 C26 SING N N 1 5EG C25 C26 DOUB Y N 2 5EG C25 C24 SING Y N 3 5EG C26 C28 SING Y N 4 5EG C24 C23 DOUB Y N 5 5EG C28 C29 DOUB Y N 6 5EG C23 C29 SING Y N 7 5EG C23 N22 SING N N 8 5EG N22 C20 SING N N 9 5EG CL1 C16 SING N N 10 5EG C15 C16 DOUB Y N 11 5EG C15 C14 SING Y N 12 5EG C20 O21 DOUB N N 13 5EG C20 N19 SING N N 14 5EG C16 C11 SING Y N 15 5EG N19 N18 SING N N 16 5EG C14 C13 DOUB Y N 17 5EG C11 O10 SING N N 18 5EG C11 C12 DOUB Y N 19 5EG C3 N4 SING N N 20 5EG C3 C2 SING N N 21 5EG O10 C9 SING N N 22 5EG N18 C2 SING N N 23 5EG C13 C12 SING Y N 24 5EG N4 N5 SING Y N 25 5EG N4 C8 SING Y N 26 5EG N5 N6 DOUB Y N 27 5EG C2 O1 DOUB N N 28 5EG C8 C9 SING N N 29 5EG C8 N7 DOUB Y N 30 5EG N6 N7 SING Y N 31 5EG C3 H1 SING N N 32 5EG C3 H2 SING N N 33 5EG C12 H3 SING N N 34 5EG C13 H4 SING N N 35 5EG C14 H5 SING N N 36 5EG C15 H6 SING N N 37 5EG C24 H7 SING N N 38 5EG C25 H8 SING N N 39 5EG C28 H9 SING N N 40 5EG C29 H10 SING N N 41 5EG C9 H11 SING N N 42 5EG C9 H12 SING N N 43 5EG N18 H13 SING N N 44 5EG N19 H14 SING N N 45 5EG N22 H15 SING N N 46 # 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 5EG SMILES ACDLabs 12.01 "C(=O)(Cn1nnnc1COc2ccccc2Cl)NNC(=O)Nc3ccc(cc3)Cl" 5EG InChI InChI 1.03 "InChI=1S/C17H15Cl2N7O3/c18-11-5-7-12(8-6-11)20-17(28)23-22-16(27)9-26-15(21-24-25-26)10-29-14-4-2-1-3-13(14)19/h1-8H,9-10H2,(H,22,27)(H2,20,23,28)" 5EG InChIKey InChI 1.03 ZWKKYQAZABDTRS-UHFFFAOYSA-N 5EG SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(NC(=O)NNC(=O)Cn2nnnc2COc3ccccc3Cl)cc1" 5EG SMILES CACTVS 3.385 "Clc1ccc(NC(=O)NNC(=O)Cn2nnnc2COc3ccccc3Cl)cc1" 5EG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)OCc2nnnn2CC(=O)NNC(=O)Nc3ccc(cc3)Cl)Cl" 5EG SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)OCc2nnnn2CC(=O)NNC(=O)Nc3ccc(cc3)Cl)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 5EG "SYSTEMATIC NAME" ACDLabs 12.01 "2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide" 5EG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[2-[5-[(2-chloranylphenoxy)methyl]-1,2,3,4-tetrazol-1-yl]ethanoylamino]-3-(4-chlorophenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5EG "Create component" 2015-09-16 EBI 5EG "Initial release" 2016-06-15 RCSB #