data_4ZW # _chem_comp.id 4ZW _chem_comp.name 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-02 _chem_comp.pdbx_modified_date 2015-09-04 _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 259.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZW _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 5CCL _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 4ZW O01 O1 O 0 1 N N N 16.217 4.552 14.464 1.025 -1.653 -0.528 O01 4ZW 1 4ZW C02 C1 C 0 1 N N N 16.243 4.649 15.701 0.783 -0.489 -0.275 C02 4ZW 2 4ZW N03 N1 N 0 1 N N N 17.173 3.935 16.371 1.791 0.396 -0.141 N03 4ZW 3 4ZW C05 C2 C 0 1 N N N 18.217 3.140 15.683 3.179 -0.046 -0.300 C05 4ZW 4 4ZW C07 C3 C 0 1 N N N 17.664 1.803 15.250 3.694 -0.601 1.031 C07 4ZW 5 4ZW C10 C4 C 0 1 N N N 18.756 0.955 14.635 5.162 -1.004 0.876 C10 4ZW 6 4ZW N13 N2 N 0 1 N N N 19.921 0.830 15.521 5.953 0.166 0.474 N13 4ZW 7 4ZW C15 C5 C 0 1 N N N 20.493 2.110 15.899 5.507 0.688 -0.825 C15 4ZW 8 4ZW C18 C6 C 0 1 N N N 19.433 2.966 16.582 4.049 1.141 -0.720 C18 4ZW 9 4ZW C21 C7 C 0 1 Y N N 15.196 5.437 16.398 -0.615 -0.043 -0.122 C21 4ZW 10 4ZW C22 C8 C 0 1 Y N N 14.752 6.582 15.728 -1.666 -0.956 -0.260 C22 4ZW 11 4ZW C24 C9 C 0 1 Y N N 13.750 7.347 16.293 -2.962 -0.531 -0.115 C24 4ZW 12 4ZW C25 C10 C 0 1 Y N N 13.142 6.911 17.460 -3.253 0.801 0.168 C25 4ZW 13 4ZW N26 N3 N 0 1 N N N 12.135 7.806 17.814 -4.628 0.982 0.266 N26 4ZW 14 4ZW C28 C11 C 0 1 N N N 11.992 8.811 16.870 -5.310 -0.158 0.065 C28 4ZW 15 4ZW O29 O2 O 0 1 N N N 11.132 9.667 16.859 -6.515 -0.290 0.092 O29 4ZW 16 4ZW C30 C12 C 0 1 N N N 13.047 8.570 15.821 -4.292 -1.246 -0.201 C30 4ZW 17 4ZW C33 C13 C 0 1 Y N N 13.523 5.757 18.154 -2.203 1.711 0.306 C33 4ZW 18 4ZW C35 C14 C 0 1 Y N N 14.549 5.014 17.568 -0.900 1.294 0.168 C35 4ZW 19 4ZW H1 H1 H 0 1 N N N 17.156 3.943 17.371 1.598 1.324 0.060 H1 4ZW 20 4ZW H2 H2 H 0 1 N N N 18.535 3.687 14.783 3.229 -0.823 -1.063 H2 4ZW 21 4ZW H3 H3 H 0 1 N N N 16.868 1.963 14.508 3.607 0.164 1.803 H3 4ZW 22 4ZW H4 H4 H 0 1 N N N 17.250 1.281 16.125 3.105 -1.473 1.315 H4 4ZW 23 4ZW H5 H5 H 0 1 N N N 18.354 -0.049 14.433 5.537 -1.386 1.826 H5 4ZW 24 4ZW H6 H6 H 0 1 N N N 19.076 1.419 13.691 5.248 -1.779 0.114 H6 4ZW 25 4ZW H7 H7 H 0 1 N N N 19.638 0.351 16.352 5.922 0.884 1.182 H7 4ZW 26 4ZW H9 H9 H 0 1 N N N 21.332 1.945 16.592 6.131 1.534 -1.110 H9 4ZW 27 4ZW H10 H10 H 0 1 N N N 20.857 2.628 14.999 5.590 -0.095 -1.579 H10 4ZW 28 4ZW H11 H11 H 0 1 N N N 19.859 3.955 16.808 3.714 1.514 -1.688 H11 4ZW 29 4ZW H12 H12 H 0 1 N N N 19.123 2.478 17.518 3.967 1.934 0.024 H12 4ZW 30 4ZW H13 H13 H 0 1 N N N 15.187 6.864 14.781 -1.457 -1.993 -0.480 H13 4ZW 31 4ZW H14 H14 H 0 1 N N N 11.584 7.733 18.645 -5.048 1.835 0.458 H14 4ZW 32 4ZW H15 H15 H 0 1 N N N 13.741 9.421 15.761 -4.435 -1.668 -1.195 H15 4ZW 33 4ZW H16 H16 H 0 1 N N N 12.588 8.401 14.836 -4.357 -2.024 0.559 H16 4ZW 34 4ZW H17 H17 H 0 1 N N N 13.054 5.461 19.081 -2.416 2.747 0.525 H17 4ZW 35 4ZW H18 H18 H 0 1 N N N 14.854 4.086 18.029 -0.093 2.004 0.281 H18 4ZW 36 # 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 4ZW O01 C02 DOUB N N 1 4ZW C10 C07 SING N N 2 4ZW C10 N13 SING N N 3 4ZW C07 C05 SING N N 4 4ZW N13 C15 SING N N 5 4ZW C05 N03 SING N N 6 4ZW C05 C18 SING N N 7 4ZW C02 N03 SING N N 8 4ZW C02 C21 SING N N 9 4ZW C22 C24 DOUB Y N 10 4ZW C22 C21 SING Y N 11 4ZW C30 C24 SING N N 12 4ZW C30 C28 SING N N 13 4ZW C15 C18 SING N N 14 4ZW C24 C25 SING Y N 15 4ZW C21 C35 DOUB Y N 16 4ZW O29 C28 DOUB N N 17 4ZW C28 N26 SING N N 18 4ZW C25 N26 SING N N 19 4ZW C25 C33 DOUB Y N 20 4ZW C35 C33 SING Y N 21 4ZW N03 H1 SING N N 22 4ZW C05 H2 SING N N 23 4ZW C07 H3 SING N N 24 4ZW C07 H4 SING N N 25 4ZW C10 H5 SING N N 26 4ZW C10 H6 SING N N 27 4ZW N13 H7 SING N N 28 4ZW C15 H9 SING N N 29 4ZW C15 H10 SING N N 30 4ZW C18 H11 SING N N 31 4ZW C18 H12 SING N N 32 4ZW C22 H13 SING N N 33 4ZW N26 H14 SING N N 34 4ZW C30 H15 SING N N 35 4ZW C30 H16 SING N N 36 4ZW C33 H17 SING N N 37 4ZW C35 H18 SING N N 38 # 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 4ZW InChI InChI 1.03 "InChI=1S/C14H17N3O2/c18-13-8-10-7-9(1-2-12(10)17-13)14(19)16-11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2,(H,16,19)(H,17,18)" 4ZW InChIKey InChI 1.03 SWMKOYKJOHHEQD-UHFFFAOYSA-N 4ZW SMILES_CANONICAL CACTVS 3.385 "O=C1Cc2cc(ccc2N1)C(=O)NC3CCNCC3" 4ZW SMILES CACTVS 3.385 "O=C1Cc2cc(ccc2N1)C(=O)NC3CCNCC3" 4ZW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C(=O)NC3CCNCC3)CC(=O)N2" 4ZW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C(=O)NC3CCNCC3)CC(=O)N2" # 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 4ZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZW "Create component" 2015-07-02 RCSB 4ZW "Initial release" 2015-09-09 RCSB #