data_A07 # _chem_comp.id A07 _chem_comp.name "N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-22 _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 313.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A07 _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 3LFS _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 A07 C1 C1 C 0 1 Y N N 39.427 -7.687 25.562 -2.902 0.997 -0.015 C1 A07 1 A07 CL1 CL1 CL 0 0 N N N 37.980 -7.688 22.898 -3.926 -1.830 0.091 CL1 A07 2 A07 C2 C2 C 0 1 Y N N 40.244 -6.587 25.851 -3.951 0.922 -0.929 C2 A07 3 A07 C3 C3 C 0 1 Y N N 39.820 -5.607 26.754 -4.918 1.907 -0.949 C3 A07 4 A07 C4 C4 C 0 1 Y N N 38.575 -5.725 27.379 -4.847 2.967 -0.063 C4 A07 5 A07 C5 C5 C 0 1 Y N N 37.764 -6.832 27.106 -3.808 3.047 0.846 C5 A07 6 A07 C6 C6 C 0 1 Y N N 38.183 -7.805 26.190 -2.836 2.067 0.875 C6 A07 7 A07 C12 C12 C 0 1 Y N N 39.315 -8.695 23.351 -2.242 -1.410 0.064 C12 A07 8 A07 C13 C13 C 0 1 Y N N 39.816 -9.603 22.415 -1.299 -2.397 0.086 C13 A07 9 A07 C14 C14 C 0 1 Y N N 40.869 -10.453 22.762 0.056 -2.070 0.066 C14 A07 10 A07 C15 C15 C 0 1 Y N N 41.435 -10.396 24.032 0.448 -0.719 0.022 C15 A07 11 A07 C16 C16 C 0 1 Y N N 40.956 -9.458 24.959 -0.522 0.286 -0.001 C16 A07 12 A07 C17 C17 C 0 1 Y N N 39.868 -8.636 24.640 -1.864 -0.062 0.015 C17 A07 13 A07 N20 N20 N 0 1 Y N N 41.561 -11.349 22.064 1.206 -2.816 0.079 N20 A07 14 A07 N21 N21 N 0 1 Y N N 42.429 -11.889 22.766 2.311 -1.959 0.044 N21 A07 15 A07 C22 C22 C 0 1 Y N N 42.477 -11.321 23.968 1.912 -0.715 0.010 C22 A07 16 A07 N23 N23 N 0 1 N N N 43.329 -11.759 24.918 2.736 0.415 -0.031 N23 A07 17 A07 C24 C24 C 0 1 N N N 43.473 -11.349 26.189 4.076 0.273 -0.037 C24 A07 18 A07 C25 C25 C 0 1 N N N 44.544 -12.111 26.981 4.963 1.490 -0.081 C25 A07 19 A07 C26 C26 C 0 1 N N N 45.923 -11.440 26.932 6.429 1.054 -0.079 C26 A07 20 A07 C29 C29 C 0 1 N N N 45.856 -9.934 27.215 7.329 2.290 -0.124 C29 A07 21 A07 O35 O35 O 0 1 N N N 42.830 -10.459 26.745 4.568 -0.835 -0.007 O35 A07 22 A07 H2 H2 H 0 1 N N N 41.208 -6.495 25.373 -4.008 0.095 -1.622 H2 A07 23 A07 H3 H3 H 0 1 N N N 40.454 -4.759 26.968 -5.732 1.850 -1.657 H3 A07 24 A07 H4 H4 H 0 1 N N N 38.241 -4.965 28.070 -5.606 3.736 -0.082 H4 A07 25 A07 H5 H5 H 0 1 N N N 36.811 -6.937 27.604 -3.758 3.876 1.536 H5 A07 26 A07 H6 H6 H 0 1 N N N 37.545 -8.647 25.968 -2.025 2.130 1.586 H6 A07 27 A07 H13 H13 H 0 1 N N N 39.390 -9.648 21.424 -1.604 -3.432 0.120 H13 A07 28 A07 H16 H16 H 0 1 N N N 41.430 -9.369 25.925 -0.229 1.325 -0.034 H16 A07 29 A07 HN23 HN23 H 0 0 N N N 43.943 -12.496 24.635 2.342 1.301 -0.055 HN23 A07 30 A07 H25 H25 H 0 1 N N N 44.223 -12.163 28.032 4.754 2.059 -0.987 H25 A07 31 A07 H25A H25A H 0 0 N N N 44.636 -13.120 26.553 4.768 2.114 0.792 H25A A07 32 A07 H26 H26 H 0 1 N N N 46.565 -11.909 27.692 6.637 0.485 0.826 H26 A07 33 A07 H26A H26A H 0 0 N N N 46.346 -11.587 25.927 6.624 0.431 -0.952 H26A A07 34 A07 H29 H29 H 0 1 N N N 46.868 -9.506 27.167 8.374 1.979 -0.123 H29 A07 35 A07 H29A H29A H 0 0 N N N 45.217 -9.448 26.463 7.121 2.859 -1.030 H29A A07 36 A07 H29B H29B H 0 0 N N N 45.435 -9.768 28.217 7.135 2.913 0.749 H29B A07 37 A07 HN20 HN20 H 0 0 N N N 41.402 -11.560 21.099 1.248 -3.785 0.108 HN20 A07 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 A07 C17 C1 SING Y N 1 A07 C1 C2 DOUB Y N 2 A07 C1 C6 SING Y N 3 A07 CL1 C12 SING N N 4 A07 C2 C3 SING Y N 5 A07 C2 H2 SING N N 6 A07 C3 C4 DOUB Y N 7 A07 C3 H3 SING N N 8 A07 C5 C4 SING Y N 9 A07 C4 H4 SING N N 10 A07 C6 C5 DOUB Y N 11 A07 C5 H5 SING N N 12 A07 C6 H6 SING N N 13 A07 C13 C12 DOUB Y N 14 A07 C12 C17 SING Y N 15 A07 C13 C14 SING Y N 16 A07 C13 H13 SING N N 17 A07 N20 C14 SING Y N 18 A07 C14 C15 DOUB Y N 19 A07 C22 C15 SING Y N 20 A07 C15 C16 SING Y N 21 A07 C17 C16 DOUB Y N 22 A07 C16 H16 SING N N 23 A07 N20 N21 SING Y N 24 A07 N21 C22 DOUB Y N 25 A07 C22 N23 SING N N 26 A07 N23 C24 SING N N 27 A07 N23 HN23 SING N N 28 A07 C24 O35 DOUB N N 29 A07 C24 C25 SING N N 30 A07 C26 C25 SING N N 31 A07 C25 H25 SING N N 32 A07 C25 H25A SING N N 33 A07 C26 C29 SING N N 34 A07 C26 H26 SING N N 35 A07 C26 H26A SING N N 36 A07 C29 H29 SING N N 37 A07 C29 H29A SING N N 38 A07 C29 H29B SING N N 39 A07 N20 HN20 SING N N 40 # 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 A07 SMILES_CANONICAL CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3" A07 SMILES CACTVS 3.352 "CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3" A07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2cc(c(cc2[nH]n1)Cl)c3ccccc3" A07 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=O)Nc1c2cc(c(cc2[nH]n1)Cl)c3ccccc3" A07 InChI InChI 1.03 "InChI=1S/C17H16ClN3O/c1-2-6-16(22)19-17-13-9-12(11-7-4-3-5-8-11)14(18)10-15(13)20-21-17/h3-5,7-10H,2,6H2,1H3,(H2,19,20,21,22)" A07 InChIKey InChI 1.03 WGVVIVGNBSSANI-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 A07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A07 "Create component" 2010-01-22 RCSB A07 "Modify aromatic_flag" 2011-06-04 RCSB A07 "Modify descriptor" 2011-06-04 RCSB #