data_6CD # _chem_comp.id 6CD _chem_comp.name "2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-10 _chem_comp.pdbx_modified_date 2016-06-17 _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 365.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CD _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 5IPJ _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 6CD C01 C1 C 0 1 N N N -22.571 -30.801 -2.421 -5.541 1.784 0.546 C01 6CD 1 6CD C02 C2 C 0 1 N N R -21.512 -31.273 -1.422 -4.657 0.586 0.900 C02 6CD 2 6CD N03 N1 N 0 1 N N N -21.275 -30.277 -0.418 -5.062 -0.589 0.119 N03 6CD 3 6CD C04 C3 C 0 1 N N N -21.463 -30.878 0.867 -4.018 -0.974 -0.637 C04 6CD 4 6CD O05 O1 O 0 1 N N N -21.327 -30.307 1.958 -4.025 -1.919 -1.402 O05 6CD 5 6CD C06 C4 C 0 1 Y N N -21.838 -32.318 0.655 -2.869 -0.088 -0.408 C06 6CD 6 6CD C07 C5 C 0 1 Y N N -22.175 -33.535 1.301 -1.521 0.171 -0.770 C07 6CD 7 6CD C08 C6 C 0 1 Y N N -22.400 -34.500 0.294 -1.119 1.257 -0.060 C08 6CD 8 6CD N09 N2 N 0 1 Y N N -22.214 -33.869 -0.903 -2.166 1.676 0.725 N09 6CD 9 6CD C10 C7 C 0 1 Y N N -21.865 -32.552 -0.708 -3.224 0.869 0.520 C10 6CD 10 6CD C11 C8 C 0 1 Y N N -22.782 -35.823 0.594 0.218 1.882 -0.120 C11 6CD 11 6CD C12 C9 C 0 1 Y N N -23.010 -36.368 1.865 0.343 3.261 -0.247 C12 6CD 12 6CD C13 C10 C 0 1 Y N N -23.418 -37.706 1.942 1.594 3.854 -0.305 C13 6CD 13 6CD C14 C11 C 0 1 Y N N -23.597 -38.457 0.764 2.740 3.092 -0.238 C14 6CD 14 6CD C15 C12 C 0 1 Y N N -23.369 -37.870 -0.559 2.646 1.706 -0.110 C15 6CD 15 6CD C16 C13 C 0 1 N N N -23.572 -38.679 -1.757 3.840 0.852 -0.034 C16 6CD 16 6CD O17 O2 O 0 1 N N N -23.925 -39.837 -1.644 4.960 1.328 -0.080 O17 6CD 17 6CD N18 N3 N 0 1 N N N -23.370 -38.136 -3.030 3.648 -0.482 0.089 N18 6CD 18 6CD C19 C14 C 0 1 N N N -23.586 -38.984 -4.223 4.803 -1.379 0.169 C19 6CD 19 6CD C20 C15 C 0 1 N N N -22.983 -36.851 -3.133 2.385 -0.996 0.140 C20 6CD 20 6CD N21 N4 N 0 1 N N N -22.756 -36.282 -4.460 2.237 -2.355 0.265 N21 6CD 21 6CD C22 C16 C 0 1 N N N -22.461 -34.897 -4.752 0.901 -2.954 0.208 C22 6CD 22 6CD C23 C17 C 0 1 N N N -21.081 -34.537 -4.191 0.014 -2.328 1.286 C23 6CD 23 6CD C24 C18 C 0 1 N N N -23.548 -33.985 -4.219 0.286 -2.698 -1.169 C24 6CD 24 6CD C25 C19 C 0 1 N N N -22.423 -34.761 -6.265 1.008 -4.461 0.448 C25 6CD 25 6CD N26 N5 N 0 1 N N N -22.778 -36.064 -1.997 1.308 -0.254 0.074 N26 6CD 26 6CD C27 C20 C 0 1 Y N N -22.970 -36.563 -0.680 1.379 1.085 -0.045 C27 6CD 27 6CD H1 H1 H 0 1 N N N -22.237 -29.867 -2.896 -5.486 1.972 -0.526 H1 6CD 28 6CD H2 H2 H 0 1 N N N -22.717 -31.572 -3.192 -6.573 1.568 0.824 H2 6CD 29 6CD H3 H3 H 0 1 N N N -23.520 -30.625 -1.893 -5.195 2.664 1.087 H3 6CD 30 6CD H4 H4 H 0 1 N N N -20.580 -31.444 -1.981 -4.727 0.371 1.966 H4 6CD 31 6CD H5 H5 H 0 1 N N N -21.021 -29.325 -0.587 -5.933 -1.015 0.144 H5 6CD 32 6CD H6 H6 H 0 1 N N N -22.246 -33.695 2.367 -0.928 -0.390 -1.477 H6 6CD 33 6CD H7 H7 H 0 1 N N N -22.317 -34.304 -1.798 -2.146 2.433 1.331 H7 6CD 34 6CD H8 H8 H 0 1 N N N -22.875 -35.775 2.757 -0.543 3.875 -0.302 H8 6CD 35 6CD H9 H9 H 0 1 N N N -23.595 -38.162 2.905 1.672 4.927 -0.405 H9 6CD 36 6CD H10 H10 H 0 1 N N N -23.909 -39.488 0.837 3.710 3.566 -0.284 H10 6CD 37 6CD H11 H11 H 0 1 N N N -23.897 -39.991 -3.907 5.721 -0.794 0.114 H11 6CD 38 6CD H12 H12 H 0 1 N N N -24.371 -38.539 -4.852 4.775 -1.923 1.113 H12 6CD 39 6CD H13 H13 H 0 1 N N N -22.651 -39.053 -4.798 4.772 -2.086 -0.659 H13 6CD 40 6CD H14 H14 H 0 1 N N N -22.810 -36.908 -5.238 3.016 -2.918 0.392 H14 6CD 41 6CD H15 H15 H 0 1 N N N -21.094 -34.631 -3.095 -0.062 -1.254 1.116 H15 6CD 42 6CD H16 H16 H 0 1 N N N -20.326 -35.220 -4.609 -0.979 -2.773 1.244 H16 6CD 43 6CD H17 H17 H 0 1 N N N -20.832 -33.502 -4.467 0.453 -2.509 2.268 H17 6CD 44 6CD H18 H18 H 0 1 N N N -23.593 -34.068 -3.123 0.947 -3.093 -1.941 H18 6CD 45 6CD H19 H19 H 0 1 N N N -23.324 -32.945 -4.499 -0.682 -3.195 -1.232 H19 6CD 46 6CD H20 H20 H 0 1 N N N -24.517 -34.279 -4.649 0.155 -1.626 -1.316 H20 6CD 47 6CD H21 H21 H 0 1 N N N -22.201 -33.718 -6.534 1.446 -4.643 1.429 H21 6CD 48 6CD H22 H22 H 0 1 N N N -21.642 -35.419 -6.673 0.014 -4.907 0.405 H22 6CD 49 6CD H23 H23 H 0 1 N N N -23.399 -35.047 -6.683 1.639 -4.907 -0.321 H23 6CD 50 # 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 6CD C25 C22 SING N N 1 6CD C22 N21 SING N N 2 6CD C22 C24 SING N N 3 6CD C22 C23 SING N N 4 6CD N21 C20 SING N N 5 6CD C19 N18 SING N N 6 6CD C20 N18 SING N N 7 6CD C20 N26 DOUB N N 8 6CD N18 C16 SING N N 9 6CD C01 C02 SING N N 10 6CD N26 C27 SING N N 11 6CD C16 O17 DOUB N N 12 6CD C16 C15 SING N N 13 6CD C02 C10 SING N N 14 6CD C02 N03 SING N N 15 6CD N09 C10 SING Y N 16 6CD N09 C08 SING Y N 17 6CD C10 C06 DOUB Y N 18 6CD C27 C15 DOUB Y N 19 6CD C27 C11 SING Y N 20 6CD C15 C14 SING Y N 21 6CD N03 C04 SING N N 22 6CD C08 C11 SING N N 23 6CD C08 C07 DOUB Y N 24 6CD C11 C12 DOUB Y N 25 6CD C06 C04 SING N N 26 6CD C06 C07 SING Y N 27 6CD C14 C13 DOUB Y N 28 6CD C04 O05 DOUB N N 29 6CD C12 C13 SING Y N 30 6CD C01 H1 SING N N 31 6CD C01 H2 SING N N 32 6CD C01 H3 SING N N 33 6CD C02 H4 SING N N 34 6CD N03 H5 SING N N 35 6CD C07 H6 SING N N 36 6CD N09 H7 SING N N 37 6CD C12 H8 SING N N 38 6CD C13 H9 SING N N 39 6CD C14 H10 SING N N 40 6CD C19 H11 SING N N 41 6CD C19 H12 SING N N 42 6CD C19 H13 SING N N 43 6CD N21 H14 SING N N 44 6CD C23 H15 SING N N 45 6CD C23 H16 SING N N 46 6CD C23 H17 SING N N 47 6CD C24 H18 SING N N 48 6CD C24 H19 SING N N 49 6CD C24 H20 SING N N 50 6CD C25 H21 SING N N 51 6CD C25 H22 SING N N 52 6CD C25 H23 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 6CD SMILES ACDLabs 12.01 "CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4" 6CD InChI InChI 1.03 "InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1" 6CD InChIKey InChI 1.03 HLPARXMUJBJYFM-SNVBAGLBSA-N 6CD SMILES_CANONICAL CACTVS 3.385 "C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C" 6CD SMILES CACTVS 3.385 "C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C" 6CD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1" 6CD SMILES "OpenEye OEToolkits" 2.0.4 "CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1" # 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 6CD "SYSTEMATIC NAME" ACDLabs 12.01 "2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one" 6CD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(~{tert}-butylamino)-3-methyl-8-[(6~{R})-6-methyl-4-oxidanylidene-5,6-dihydro-1~{H}-pyrrolo[2,3-c]pyrrol-2-yl]quinazolin-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 6CD "Create component" 2016-03-10 RCSB 6CD "Initial release" 2016-06-22 RCSB #