data_M38 # _chem_comp.id M38 _chem_comp.name "4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-08 _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 333.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M38 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 M38 C1 C1 C 0 1 Y N N 95.739 2.036 9.731 3.400 4.803 5.635 C1 M38 1 M38 C2 C2 C 0 1 Y N N 94.441 1.968 10.310 4.244 5.785 6.159 C2 M38 2 M38 C3 C3 C 0 1 Y N N 94.295 2.005 11.717 5.118 6.475 5.325 C3 M38 3 M38 C4 C4 C 0 1 Y N N 95.439 2.113 12.551 5.153 6.186 3.962 C4 M38 4 M38 C5 C5 C 0 1 Y N N 96.753 2.187 11.988 4.307 5.200 3.433 C5 M38 5 M38 C6 C6 C 0 1 Y N N 96.900 2.146 10.553 3.422 4.501 4.268 C6 M38 6 M38 C7 C7 C 0 1 Y N N 98.314 2.231 9.943 2.571 3.491 3.659 C7 M38 7 M38 C8 C8 C 0 1 Y N N 99.403 2.344 10.761 2.621 3.224 2.340 C8 M38 8 M38 C9 C9 C 0 1 Y N N 98.012 2.311 12.877 4.355 4.900 1.973 C9 M38 9 M38 N10 N10 N 0 1 Y N N 99.283 2.391 12.268 3.485 3.897 1.488 N10 M38 10 M38 C11 C11 C 0 1 N N N 98.698 2.203 8.474 1.556 2.613 4.282 C11 M38 11 M38 C12 C12 C 0 1 Y N N 100.171 2.331 8.497 1.010 1.799 3.208 C12 M38 12 M38 C13 C13 C 0 1 Y N N 100.618 2.417 9.857 1.652 2.164 2.025 C13 M38 13 M38 C14 C14 C 0 1 Y N N 101.107 2.373 7.407 0.028 0.826 3.298 C14 M38 14 M38 C15 C15 C 0 1 Y N N 102.494 2.509 7.693 -0.332 0.177 2.122 C15 M38 15 M38 C16 C16 C 0 1 Y N N 102.956 2.596 9.033 0.290 0.515 0.913 C16 M38 16 M38 C17 C17 C 0 1 Y N N 102.040 2.551 10.120 1.282 1.507 0.860 C17 M38 17 M38 O18 O18 O 0 1 N N N 97.976 2.108 7.467 1.220 2.556 5.446 O18 M38 18 M38 O19 O19 O 0 1 N N N 103.226 0.041 15.798 1.686 4.578 -4.402 O19 M38 19 M38 O20 O20 O 0 1 N N N 103.353 -1.146 13.943 0.246 4.728 -2.567 O20 M38 20 M38 O21 O21 O 0 1 N N N 97.881 2.347 14.115 5.143 5.536 1.274 O21 M38 21 M38 C22 C22 C 0 1 N N N 100.498 2.524 13.163 3.495 3.565 0.070 C22 M38 22 M38 C23 C23 C 0 1 N N N 100.997 1.193 13.739 2.508 4.407 -0.732 C23 M38 23 M38 C24 C24 C 0 1 N N N 103.082 -0.082 14.562 1.570 4.947 -3.034 C24 M38 24 M38 C25 C25 C 0 1 N N N 102.548 1.120 13.785 2.536 4.079 -2.228 C25 M38 25 M38 H1 H1 H 0 1 N N N 95.846 2.003 8.633 2.734 4.289 6.320 H1 M38 26 M38 H2 H2 H 0 1 N N N 93.547 1.886 9.668 4.218 6.010 7.222 H2 M38 27 M38 H3 H3 H 0 1 N N N 93.288 1.949 12.164 5.774 7.238 5.735 H3 M38 28 M38 H4 H4 H 0 1 N N N 95.305 2.139 13.645 5.844 6.737 3.330 H4 M38 29 M38 H14 H14 H 0 1 N N N 100.764 2.301 6.361 -0.444 0.575 4.240 H14 M38 30 M38 H15 H15 H 0 1 N N N 103.221 2.547 6.864 -1.097 -0.594 2.139 H15 M38 31 M38 H16 H16 H 0 1 N N N 104.036 2.699 9.231 0.000 -0.001 0.000 H16 M38 32 M38 H17 H17 H 0 1 N N N 102.426 2.619 11.150 1.727 1.724 -0.102 H17 M38 33 M38 H221 1H22 H 0 0 N N N 101.321 3.052 12.628 3.277 2.497 -0.026 H221 M38 34 M38 H222 2H22 H 0 0 N N N 100.303 3.256 13.981 4.514 3.738 -0.291 H222 M38 35 M38 H231 1H23 H 0 0 N N N 100.553 0.996 14.742 1.495 4.261 -0.336 H231 M38 36 M38 H232 2H23 H 0 0 N N N 100.568 0.326 13.183 2.760 5.465 -0.593 H232 M38 37 M38 H251 1H25 H 0 0 N N N 102.974 1.143 12.754 2.278 3.023 -2.378 H251 M38 38 M38 H252 2H25 H 0 0 N N N 102.975 2.069 14.185 3.553 4.207 -2.622 H252 M38 39 M38 HO1 HO1 H 0 1 N N N 104.152 0.072 16.008 1.391 5.339 -4.929 HO1 M38 40 # 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 M38 C1 C2 SING Y N 1 M38 C1 C6 DOUB Y N 2 M38 C1 H1 SING N N 3 M38 C2 C3 DOUB Y N 4 M38 C2 H2 SING N N 5 M38 C3 C4 SING Y N 6 M38 C3 H3 SING N N 7 M38 C4 C5 DOUB Y N 8 M38 C4 H4 SING N N 9 M38 C5 C6 SING Y N 10 M38 C5 C9 SING Y N 11 M38 C6 C7 SING Y N 12 M38 C7 C8 DOUB Y N 13 M38 C7 C11 SING N N 14 M38 C8 N10 SING Y N 15 M38 C8 C13 SING Y N 16 M38 C9 N10 SING Y N 17 M38 C9 O21 DOUB N N 18 M38 N10 C22 SING N N 19 M38 C11 C12 SING N N 20 M38 C11 O18 DOUB N N 21 M38 C12 C13 SING Y N 22 M38 C12 C14 DOUB Y N 23 M38 C13 C17 DOUB Y N 24 M38 C14 C15 SING Y N 25 M38 C14 H14 SING N N 26 M38 C15 C16 DOUB Y N 27 M38 C15 H15 SING N N 28 M38 C16 C17 SING Y N 29 M38 C16 H16 SING N N 30 M38 C17 H17 SING N N 31 M38 O19 C24 SING N N 32 M38 O20 C24 DOUB N N 33 M38 C22 C23 SING N N 34 M38 C22 H221 SING N N 35 M38 C22 H222 SING N N 36 M38 C23 C25 SING N N 37 M38 C23 H231 SING N N 38 M38 C23 H232 SING N N 39 M38 C24 C25 SING N N 40 M38 C25 H251 SING N N 41 M38 C25 H252 SING N N 42 M38 HO1 O19 SING N N 43 # 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 M38 SMILES ACDLabs 10.04 "O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4" M38 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O" M38 SMILES CACTVS 3.341 "OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O" M38 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O" M38 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O" M38 InChI InChI 1.03 "InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)" M38 InChIKey InChI 1.03 AHIJTWCJGCWHMT-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 M38 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(5,11-dioxo-5,11-dihydro-6H-indeno[1,2-c]isoquinolin-6-yl)butanoic acid" M38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(5,11-dioxoindeno[3,2-c]isoquinolin-6-yl)butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M38 "Create component" 2004-04-08 RCSB M38 "Modify aromatic_flag" 2011-06-04 RCSB M38 "Modify descriptor" 2011-06-04 RCSB #