data_B38 # _chem_comp.id B38 _chem_comp.name "1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-17 _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 375.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B38 _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 3H0S _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 B38 C4 C4 C 0 1 N N N 39.270 -35.009 62.533 0.570 2.643 -0.604 C4 B38 1 B38 C7 C7 C 0 1 N N N 38.452 -37.770 59.826 3.271 1.076 1.592 C7 B38 2 B38 C6 C6 C 0 1 Y N N 36.673 -35.951 60.162 3.225 0.086 -0.681 C6 B38 3 B38 C9 C9 C 0 1 N N N 37.304 -36.514 64.119 -0.306 -0.161 -0.397 C9 B38 4 B38 C13 C13 C 0 1 Y N N 36.225 -37.923 58.774 4.782 -0.804 0.955 C13 B38 5 B38 C8 C8 C 0 1 N N N 38.481 -34.370 63.724 -0.331 2.021 -1.675 C8 B38 6 B38 C16 C16 C 0 1 N N N 33.888 -38.108 57.655 6.318 -2.691 0.385 C16 B38 7 B38 C1 C1 C 0 1 N N N 38.438 -36.037 61.731 1.464 1.556 -0.002 C1 B38 8 B38 O2 O2 O 0 1 N N N 37.476 -35.263 60.949 2.255 0.963 -1.031 O2 B38 9 B38 C3 C3 C 0 1 N N N 39.297 -36.801 60.693 2.385 2.185 1.052 C3 B38 10 B38 C5 C5 C 0 1 N N N 37.909 -37.050 62.786 0.595 0.485 0.660 C5 B38 11 B38 C10 C10 C 0 1 Y N N 37.076 -37.241 59.531 3.775 0.099 0.611 C10 B38 12 B38 C11 C11 C 0 1 Y N N 35.461 -35.450 59.964 3.689 -0.841 -1.605 C11 B38 13 B38 O12 O12 O 0 1 N N N 38.809 -38.920 59.459 3.550 0.999 2.770 O12 B38 14 B38 C14 C14 C 0 1 Y N N 34.496 -36.200 59.100 4.683 -1.731 -1.253 C14 B38 15 B38 C15 C15 C 0 1 Y N N 34.858 -37.353 58.536 5.230 -1.713 0.021 C15 B38 16 B38 N27 N27 N 0 1 N N N 38.131 -35.427 64.716 -1.065 0.896 -1.081 N27 B38 17 B38 C20 C20 C 0 1 Y N N 38.029 -36.504 67.025 -3.121 -0.364 -0.675 C20 B38 18 B38 C21 C21 C 0 1 Y N N 36.349 -37.636 68.382 -4.837 -1.387 0.707 C21 B38 19 B38 C18 C18 C 0 1 Y N N 38.580 -38.549 68.298 -3.438 -2.753 -0.692 C18 B38 20 B38 C19 C19 C 0 1 Y N N 38.941 -37.500 67.441 -2.769 -1.627 -1.140 C19 B38 21 B38 C26 C26 C 0 1 N N N 38.470 -35.395 66.068 -2.409 0.832 -1.161 C26 B38 22 B38 C17 C17 C 0 1 Y N N 37.273 -38.623 68.766 -4.463 -2.645 0.222 C17 B38 23 B38 C22 C22 C 0 1 Y N N 36.714 -36.588 67.507 -4.165 -0.235 0.259 C22 B38 24 B38 N23 N23 N 0 1 Y N N 35.618 -35.824 67.328 -4.739 0.829 0.893 N23 B38 25 B38 N24 N24 N 0 1 Y N N 34.611 -36.331 68.020 -5.759 0.369 1.732 N24 B38 26 B38 C25 C25 C 0 1 Y N N 35.007 -37.434 68.681 -5.850 -0.928 1.653 C25 B38 27 B38 O28 O28 O 0 1 N N N 39.175 -34.468 66.500 -3.033 1.762 -1.635 O28 B38 28 B38 H4 H4 H 0 1 N N N 40.152 -35.524 62.941 1.191 3.417 -1.055 H4 B38 29 B38 H4A H4A H 0 1 N N N 39.540 -34.195 61.844 -0.047 3.082 0.180 H4A B38 30 B38 H9 H9 H 0 1 N N N 36.299 -36.117 63.913 0.307 -0.697 -1.122 H9 B38 31 B38 H9A H9A H 0 1 N N N 37.271 -37.348 64.836 -0.996 -0.855 0.082 H9A B38 32 B38 H13 H13 H 0 1 N N N 36.511 -38.869 58.338 5.208 -0.791 1.948 H13 B38 33 B38 H8 H8 H 0 1 N N N 39.106 -33.606 64.209 -1.039 2.768 -2.036 H8 B38 34 B38 H8A H8A H 0 1 N N N 37.559 -33.905 63.344 0.279 1.663 -2.504 H8A B38 35 B38 H16 H16 H 0 1 N N N 32.955 -38.291 58.209 5.869 -3.600 0.787 H16 B38 36 B38 H16A H16A H 0 0 N N N 33.670 -37.513 56.756 6.899 -2.935 -0.503 H16A B38 37 B38 H16B H16B H 0 0 N N N 34.334 -39.069 57.359 6.970 -2.246 1.136 H16B B38 38 B38 H3 H3 H 0 1 N N N 40.057 -37.386 61.231 1.789 2.610 1.860 H3 B38 39 B38 H3A H3A H 0 1 N N N 39.754 -36.059 60.022 2.999 2.961 0.594 H3A B38 40 B38 H5 H5 H 0 1 N N N 38.766 -37.681 63.066 -0.021 0.943 1.433 H5 B38 41 B38 H5A H5A H 0 1 N N N 37.061 -37.540 62.285 1.235 -0.276 1.107 H5A B38 42 B38 H11 H11 H 0 1 N N N 35.174 -34.514 60.420 3.271 -0.865 -2.601 H11 B38 43 B38 H14 H14 H 0 1 N N N 33.504 -35.807 58.933 5.039 -2.448 -1.977 H14 B38 44 B38 H18 H18 H 0 1 N N N 39.308 -39.291 68.591 -3.154 -3.727 -1.062 H18 B38 45 B38 H19 H19 H 0 1 N N N 39.959 -37.451 67.084 -1.968 -1.730 -1.857 H19 B38 46 B38 H17 H17 H 0 1 N N N 36.971 -39.430 69.417 -4.977 -3.531 0.564 H17 B38 47 B38 H25 H25 H 0 1 N N N 34.395 -38.049 69.325 -6.550 -1.551 2.190 H25 B38 48 B38 HN23 HN23 H 0 0 N N N 35.573 -35.002 66.760 -4.480 1.757 0.780 HN23 B38 49 # 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 B38 C1 C4 SING N N 1 B38 C4 C8 SING N N 2 B38 C4 H4 SING N N 3 B38 C4 H4A SING N N 4 B38 O12 C7 DOUB N N 5 B38 C10 C7 SING N N 6 B38 C7 C3 SING N N 7 B38 C10 C6 DOUB Y N 8 B38 C11 C6 SING Y N 9 B38 C6 O2 SING N N 10 B38 C5 C9 SING N N 11 B38 C9 N27 SING N N 12 B38 C9 H9 SING N N 13 B38 C9 H9A SING N N 14 B38 C15 C13 DOUB Y N 15 B38 C13 C10 SING Y N 16 B38 C13 H13 SING N N 17 B38 C8 N27 SING N N 18 B38 C8 H8 SING N N 19 B38 C8 H8A SING N N 20 B38 C16 C15 SING N N 21 B38 C16 H16 SING N N 22 B38 C16 H16A SING N N 23 B38 C16 H16B SING N N 24 B38 C3 C1 SING N N 25 B38 O2 C1 SING N N 26 B38 C1 C5 SING N N 27 B38 C3 H3 SING N N 28 B38 C3 H3A SING N N 29 B38 C5 H5 SING N N 30 B38 C5 H5A SING N N 31 B38 C14 C11 DOUB Y N 32 B38 C11 H11 SING N N 33 B38 C15 C14 SING Y N 34 B38 C14 H14 SING N N 35 B38 N27 C26 SING N N 36 B38 C26 C20 SING N N 37 B38 C20 C19 DOUB Y N 38 B38 C20 C22 SING Y N 39 B38 C22 C21 DOUB Y N 40 B38 C21 C25 SING Y N 41 B38 C21 C17 SING Y N 42 B38 C19 C18 SING Y N 43 B38 C18 C17 DOUB Y N 44 B38 C18 H18 SING N N 45 B38 C19 H19 SING N N 46 B38 C26 O28 DOUB N N 47 B38 C17 H17 SING N N 48 B38 N23 C22 SING Y N 49 B38 N23 N24 SING Y N 50 B38 N24 C25 DOUB Y N 51 B38 C25 H25 SING N N 52 B38 N23 HN23 SING N N 53 # 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 B38 SMILES ACDLabs 10.04 "O=C4c5c(OC3(CCN(C(=O)c2cccc1cnnc12)CC3)C4)ccc(c5)C" B38 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc2OC3(CCN(CC3)C(=O)c4cccc5cn[nH]c45)CC(=O)c2c1" B38 SMILES CACTVS 3.341 "Cc1ccc2OC3(CCN(CC3)C(=O)c4cccc5cn[nH]c45)CC(=O)c2c1" B38 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)C(=O)CC3(O2)CCN(CC3)C(=O)c4cccc5c4[nH]nc5" B38 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)C(=O)CC3(O2)CCN(CC3)C(=O)c4cccc5c4[nH]nc5" B38 InChI InChI 1.03 "InChI=1S/C22H21N3O3/c1-14-5-6-19-17(11-14)18(26)12-22(28-19)7-9-25(10-8-22)21(27)16-4-2-3-15-13-23-24-20(15)16/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)" B38 InChIKey InChI 1.03 IKCMGTBANLMNNP-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 B38 "SYSTEMATIC NAME" ACDLabs 10.04 "1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one" B38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1'-(1H-indazol-7-ylcarbonyl)-6-methyl-spiro[chroman-2,4'-piperidine]-4-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 B38 "Create component" 2009-04-17 RCSB B38 "Modify aromatic_flag" 2011-06-04 RCSB B38 "Modify descriptor" 2011-06-04 RCSB #