data_UXH # _chem_comp.id UXH _chem_comp.name "6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-09 _chem_comp.pdbx_modified_date 2012-01-13 _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 291.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UXH _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 3UXH _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 UXH N1 N1 N 0 1 Y N N 22.594 -16.713 -14.727 1.579 -1.327 -0.000 N1 UXH 1 UXH CL1 CL1 CL 0 0 N N N 23.355 -11.882 -13.075 -3.538 -2.114 -0.000 CL1 UXH 2 UXH C2 C2 C 0 1 Y N N 23.325 -15.614 -14.653 0.317 -0.930 0.000 C2 UXH 3 UXH C3 C3 C 0 1 Y N N 24.561 -15.473 -15.423 0.075 0.494 0.000 C3 UXH 4 UXH C4 C4 C 0 1 Y N N 25.031 -16.526 -16.157 1.137 1.481 0.001 C4 UXH 5 UXH C5 C5 C 0 1 Y N N 24.251 -17.670 -16.219 2.413 0.953 0.001 C5 UXH 6 UXH C6 C6 C 0 1 Y N N 23.057 -17.786 -15.452 2.570 -0.445 -0.001 C6 UXH 7 UXH C7 C7 C 0 1 Y N N 22.908 -14.428 -13.866 -0.878 -1.772 0.000 C7 UXH 8 UXH C8 C8 C 0 1 Y N N 23.869 -13.331 -13.966 -2.106 -1.131 0.000 C8 UXH 9 UXH C9 C9 C 0 1 Y N N 25.105 -13.201 -14.739 -2.263 0.259 -0.000 C9 UXH 10 UXH C10 C10 C 0 1 Y N N 25.446 -14.444 -15.489 -1.159 1.109 -0.000 C10 UXH 11 UXH N11 N11 N 0 1 N N N 21.769 -14.492 -13.114 -0.786 -3.160 0.001 N11 UXH 12 UXH N13 N13 N 0 1 N N N 25.899 -12.022 -14.725 -3.544 0.802 -0.001 N13 UXH 13 UXH C14 C14 C 0 1 N N N 22.133 -18.927 -15.404 3.952 -0.974 -0.001 C14 UXH 14 UXH N15 N15 N 0 1 N N N 21.001 -18.885 -14.702 4.164 -2.305 -0.002 N15 UXH 15 UXH O16 O16 O 0 1 N N N 22.404 -19.937 -16.138 4.896 -0.208 0.001 O16 UXH 16 UXH C17 C17 C 0 1 N N N 26.258 -16.004 -16.736 0.412 2.753 0.001 C17 UXH 17 UXH N18 N18 N 0 1 N N N 26.483 -14.708 -16.327 -0.921 2.481 0.000 N18 UXH 18 UXH O19 O19 O 0 1 N N N 27.002 -16.708 -17.570 0.915 3.861 0.002 O19 UXH 19 UXH C20 C20 C 0 1 N N N 27.621 -13.813 -16.622 -1.972 3.502 -0.001 C20 UXH 20 UXH H5 H5 H 0 1 N N N 24.553 -18.486 -16.859 3.276 1.602 0.001 H5 UXH 21 UXH HN11 HN11 H 0 0 N N N 21.627 -13.619 -12.648 0.085 -3.588 0.000 HN11 UXH 22 UXH HN1A HN1A H 0 0 N N N 20.988 -14.683 -13.708 -1.592 -3.699 0.001 HN1A UXH 23 UXH HN13 HN13 H 0 0 N N N 26.693 -12.147 -15.319 -4.316 0.224 0.106 HN13 UXH 24 UXH HN1B HN1B H 0 0 N N N 25.355 -11.250 -15.054 -3.665 1.758 -0.108 HN1B UXH 25 UXH HN15 HN15 H 0 0 N N N 20.356 -19.648 -14.747 3.411 -2.916 -0.003 HN15 UXH 26 UXH HN1C HN1C H 0 0 N N N 20.797 -18.091 -14.130 5.070 -2.652 -0.002 HN1C UXH 27 UXH H20 H20 H 0 1 N N N 28.298 -14.303 -17.337 -2.304 3.681 -1.024 H20 UXH 28 UXH H20A H20A H 0 0 N N N 27.246 -12.875 -17.057 -2.814 3.158 0.599 H20A UXH 29 UXH H20B H20B H 0 0 N N N 28.166 -13.594 -15.692 -1.580 4.428 0.421 H20B UXH 30 # 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 UXH C6 N1 DOUB Y N 1 UXH N1 C2 SING Y N 2 UXH C8 CL1 SING N N 3 UXH C3 C2 SING Y N 4 UXH C2 C7 DOUB Y N 5 UXH C4 C3 SING Y N 6 UXH C10 C3 DOUB Y N 7 UXH C17 C4 SING N N 8 UXH C5 C4 DOUB Y N 9 UXH C5 C6 SING Y N 10 UXH C5 H5 SING N N 11 UXH C6 C14 SING N N 12 UXH C8 C7 SING Y N 13 UXH C7 N11 SING N N 14 UXH C9 C8 DOUB Y N 15 UXH C10 C9 SING Y N 16 UXH C9 N13 SING N N 17 UXH N18 C10 SING N N 18 UXH N11 HN11 SING N N 19 UXH N11 HN1A SING N N 20 UXH N13 HN13 SING N N 21 UXH N13 HN1B SING N N 22 UXH O16 C14 DOUB N N 23 UXH C14 N15 SING N N 24 UXH N15 HN15 SING N N 25 UXH N15 HN1C SING N N 26 UXH O19 C17 DOUB N N 27 UXH C17 N18 SING N N 28 UXH C20 N18 SING N N 29 UXH C20 H20 SING N N 30 UXH C20 H20A SING N N 31 UXH C20 H20B SING N N 32 # 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 UXH SMILES ACDLabs 12.01 "Clc3c(c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N)N" UXH InChI InChI 1.03 "InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)" UXH InChIKey InChI 1.03 HWRGTOQGZGTNID-UHFFFAOYSA-N UXH SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O" UXH SMILES CACTVS 3.370 "CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O" UXH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O" UXH SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O" # 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 UXH "SYSTEMATIC NAME" ACDLabs 12.01 "6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-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 UXH "Create component" 2012-01-09 RCSB #