data_770 # _chem_comp.id 770 _chem_comp.name "N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-31 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 389.791 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 770 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 770 CL1 CL1 CL 0 0 N N N 2.080 56.218 29.667 -3.251 -0.792 1.987 CL1 770 1 770 C8 C8 C 0 1 Y N N 1.412 54.614 29.707 -4.045 0.090 0.720 C8 770 2 770 C9 C9 C 0 1 Y N N 0.482 54.311 30.740 -5.423 0.169 0.690 C9 770 3 770 C10 C10 C 0 1 Y N N -0.047 53.090 30.809 -6.057 0.872 -0.319 C10 770 4 770 C11 C11 C 0 1 Y N N 0.302 52.115 29.853 -5.315 1.500 -1.304 C11 770 5 770 C12 C12 C 0 1 Y N N 1.227 52.383 28.848 -3.937 1.428 -1.286 C12 770 6 770 C7 C7 C 0 1 Y N N 1.805 53.598 28.774 -3.291 0.726 -0.268 C7 770 7 770 C2 C2 C 0 1 Y N N 2.730 53.824 27.652 -1.812 0.651 -0.239 C2 770 8 770 C3 C3 C 0 1 Y N N 4.099 54.283 27.969 -1.171 -0.581 -0.419 C3 770 9 770 C6 C6 C 0 1 N N N 4.946 54.405 29.216 -1.640 -1.958 -0.654 C6 770 10 770 O2 O2 O 0 1 N N N 4.485 54.227 30.403 -2.801 -2.306 -0.742 O2 770 11 770 N1 N1 N 0 1 N N N 6.163 54.873 28.981 -0.568 -2.765 -0.754 N1 770 12 770 C4 C4 C 0 1 Y N N 4.971 54.579 26.904 0.235 -0.650 -0.392 C4 770 13 770 C5 C5 C 0 1 N N N 6.219 54.911 27.596 0.574 -2.070 -0.611 C5 770 14 770 O1 O1 O 0 1 N N N 7.225 55.326 26.976 1.696 -2.532 -0.654 O1 770 15 770 C13 C13 C 0 1 Y N N 4.525 54.444 25.482 0.981 0.511 -0.184 C13 770 16 770 C14 C14 C 0 1 Y N N 3.132 54.020 25.211 0.327 1.747 -0.004 C14 770 17 770 C1 C1 C 0 1 Y N N 2.294 53.691 26.312 -1.060 1.806 -0.039 C1 770 18 770 C15 C15 C 0 1 Y N N 5.191 54.688 24.225 2.425 0.788 -0.100 C15 770 19 770 C16 C16 C 0 1 Y N N 4.133 54.404 23.197 2.554 2.168 0.125 C16 770 20 770 N2 N2 N 0 1 Y N N 2.968 54.009 23.849 1.286 2.723 0.179 N2 770 21 770 C18 C18 C 0 1 Y N N 4.529 54.561 21.850 3.824 2.724 0.250 C18 770 22 770 C20 C20 C 0 1 Y N N 5.877 54.985 21.565 4.942 1.925 0.153 C20 770 23 770 C17 C17 C 0 1 Y N N 6.507 55.139 23.969 3.561 -0.014 -0.197 C17 770 24 770 C19 C19 C 0 1 Y N N 6.837 55.248 22.582 4.816 0.556 -0.071 C19 770 25 770 N3 N3 N 0 1 N N N 8.120 55.687 22.259 5.961 -0.245 -0.168 N3 770 26 770 C21 C21 C 0 1 N N N 8.536 55.991 21.007 5.944 -1.506 0.309 C21 770 27 770 O3 O3 O 0 1 N N N 7.834 55.857 20.016 4.915 -1.975 0.746 O3 770 28 770 H9 H9 H 0 1 N N N 0.207 55.065 31.463 -6.008 -0.320 1.455 H9 770 29 770 H10 H10 H 0 1 N N N -0.744 52.847 31.598 -7.135 0.930 -0.339 H10 770 30 770 H11 H11 H 0 1 N N N -0.158 51.139 29.901 -5.815 2.047 -2.089 H11 770 31 770 H12 H12 H 0 1 N N N 1.481 51.618 28.129 -3.359 1.918 -2.055 H12 770 32 770 HN1 HN1 H 0 1 N N N 6.868 55.135 29.640 -0.614 -3.722 -0.909 HN1 770 33 770 H1 H1 H 0 1 N N N 1.295 53.329 26.120 -1.560 2.754 0.095 H1 770 34 770 HN2 HN2 H 0 1 N N N 2.121 53.751 23.384 1.100 3.664 0.325 HN2 770 35 770 H18 H18 H 0 1 N N N 3.833 54.367 21.047 3.933 3.784 0.423 H18 770 36 770 H20 H20 H 0 1 N N N 6.172 55.109 20.533 5.924 2.363 0.251 H20 770 37 770 H17 H17 H 0 1 N N N 7.205 55.381 24.757 3.463 -1.075 -0.370 H17 770 38 770 HN3 HN3 H 0 1 N N N 8.779 55.784 23.004 6.766 0.107 -0.578 HN3 770 39 770 H21 H21 H 0 1 N N N 9.539 56.371 20.878 6.847 -2.098 0.302 H21 770 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 770 CL1 C8 SING N N 1 770 C8 C7 SING Y N 2 770 C8 C9 DOUB Y N 3 770 C9 C10 SING Y N 4 770 C9 H9 SING N N 5 770 C10 C11 DOUB Y N 6 770 C10 H10 SING N N 7 770 C11 C12 SING Y N 8 770 C11 H11 SING N N 9 770 C12 C7 DOUB Y N 10 770 C12 H12 SING N N 11 770 C7 C2 SING Y N 12 770 C2 C1 DOUB Y N 13 770 C2 C3 SING Y N 14 770 C3 C4 DOUB Y N 15 770 C3 C6 SING N N 16 770 C6 N1 SING N N 17 770 C6 O2 DOUB N N 18 770 N1 C5 SING N N 19 770 N1 HN1 SING N N 20 770 C4 C13 SING Y N 21 770 C4 C5 SING N N 22 770 C5 O1 DOUB N N 23 770 C13 C15 SING Y N 24 770 C13 C14 DOUB Y N 25 770 C14 N2 SING Y N 26 770 C14 C1 SING Y N 27 770 C1 H1 SING N N 28 770 C15 C16 DOUB Y N 29 770 C15 C17 SING Y N 30 770 C16 C18 SING Y N 31 770 C16 N2 SING Y N 32 770 N2 HN2 SING N N 33 770 C18 C20 DOUB Y N 34 770 C18 H18 SING N N 35 770 C20 C19 SING Y N 36 770 C20 H20 SING N N 37 770 C17 C19 DOUB Y N 38 770 C17 H17 SING N N 39 770 C19 N3 SING N N 40 770 N3 C21 SING N N 41 770 N3 HN3 SING N N 42 770 C21 O3 DOUB N N 43 770 C21 H21 SING N N 44 # 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 770 SMILES ACDLabs 10.04 "Clc1ccccc1c4c5c(c3c2cc(ccc2nc3c4)NC=O)C(=O)NC5=O" 770 SMILES_CANONICAL CACTVS 3.341 "Clc1ccccc1c2cc3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25" 770 SMILES CACTVS 3.341 "Clc1ccccc1c2cc3[nH]c4ccc(NC=O)cc4c3c5C(=O)NC(=O)c25" 770 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5c2C(=O)NC5=O)Cl" 770 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5c2C(=O)NC5=O)Cl" 770 InChI InChI 1.03 "InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)" 770 InChIKey InChI 1.03 JWZVNUNTFNELHL-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 770 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[4-(2-chlorophenyl)-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazol-9-yl]formamide" 770 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-(2-chlorophenyl)-1,3-dioxo-6H-pyrrolo[3,4-g]carbazol-9-yl]methanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 770 "Create component" 2007-05-31 RCSB 770 "Modify aromatic_flag" 2011-06-04 RCSB 770 "Modify descriptor" 2011-06-04 RCSB #