data_12I # _chem_comp.id 12I _chem_comp.name "4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 228.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 12I _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 4A7G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 12I N1 N1 N 0 1 Y N N 5.704 -1.188 -7.775 2.782 -1.736 -0.225 N1 12I 1 12I C2 C2 C 0 1 Y N N 6.225 -2.351 -7.352 1.674 -2.438 -0.253 C2 12I 2 12I C3 C3 C 0 1 Y N N 6.389 -0.027 -7.658 2.741 -0.406 -0.062 C3 12I 3 12I N3 N3 N 0 1 N N N 9.539 -1.649 -5.994 -0.936 -0.034 0.174 N3 12I 4 12I C4 C4 C 0 1 Y N N 7.752 -0.022 -7.056 1.480 0.224 0.080 C4 12I 5 12I N4 N4 N 0 1 N N N 12.164 -2.371 -5.698 -3.758 0.079 -0.184 N4 12I 6 12I C5 C5 C 0 1 Y N N 8.396 1.214 -6.976 1.413 1.611 0.251 C5 12I 7 12I C6 C6 C 0 1 Y N N 7.770 2.378 -7.439 2.565 2.341 0.279 C6 12I 8 12I C7 C7 C 0 1 Y N N 6.497 2.361 -7.995 3.806 1.724 0.140 C7 12I 9 12I C8 C8 C 0 1 Y N N 8.286 -1.362 -6.610 0.320 -0.587 0.042 C8 12I 10 12I C9 C9 C 0 1 N N N 9.858 -3.045 -5.651 -1.825 -0.921 0.937 C9 12I 11 12I C10 C10 C 0 1 N N N 11.232 -3.349 -6.240 -3.181 -0.237 1.130 C10 12I 12 12I C11 C11 C 0 1 N N N 11.684 -1.260 -4.891 -2.869 0.967 -0.946 C11 12I 13 12I C17 C17 C 0 1 Y N N 5.808 1.156 -8.103 3.905 0.375 -0.028 C17 12I 14 12I C12 C12 C 0 1 N N N 10.522 -0.622 -5.653 -1.513 0.283 -1.139 C12 12I 15 12I N9 N9 N 0 1 Y N N 7.452 -2.425 -6.799 0.474 -1.894 -0.125 N9 12I 16 12I C13 C13 C 0 1 N N N 13.589 -2.502 -5.973 -5.096 0.669 -0.042 C13 12I 17 12I H2 H2 H 0 1 N N N 5.643 -3.255 -7.458 1.743 -3.507 -0.386 H2 12I 18 12I H17 H17 H 0 1 N N N 4.818 1.140 -8.534 4.874 -0.090 -0.134 H17 12I 19 12I H91C H91C H 0 0 N N N 9.880 -3.169 -4.558 -1.963 -1.854 0.391 H91C 12I 20 12I H92C H92C H 0 0 N N N 9.105 -3.721 -6.082 -1.382 -1.131 1.911 H92C 12I 21 12I H121 H121 H 0 0 N N N 10.900 -0.156 -6.575 -0.843 0.951 -1.680 H121 12I 22 12I H122 H122 H 0 0 N N N 10.047 0.145 -5.023 -1.647 -0.636 -1.709 H122 12I 23 12I H5 H5 H 0 1 N N N 9.388 1.273 -6.552 0.457 2.100 0.359 H5 12I 24 12I H101 H101 H 0 0 N N N 11.197 -3.268 -7.336 -3.046 0.682 1.700 H101 12I 25 12I H102 H102 H 0 0 N N N 11.546 -4.365 -5.957 -3.851 -0.905 1.670 H102 12I 26 12I H111 H111 H 0 0 N N N 11.339 -1.625 -3.913 -3.312 1.177 -1.920 H111 12I 27 12I H112 H112 H 0 0 N N N 12.489 -0.524 -4.744 -2.731 1.900 -0.400 H112 12I 28 12I H131 H131 H 0 0 N N N 14.134 -1.680 -5.486 -5.028 1.588 0.540 H131 12I 29 12I H132 H132 H 0 0 N N N 13.951 -3.464 -5.581 -5.500 0.894 -1.029 H132 12I 30 12I H133 H133 H 0 0 N N N 13.758 -2.461 -7.059 -5.752 -0.036 0.467 H133 12I 31 12I H6 H6 H 0 1 N N N 8.294 3.319 -7.361 2.515 3.411 0.411 H6 12I 32 12I H7 H7 H 0 1 N N N 6.044 3.278 -8.342 4.703 2.324 0.166 H7 12I 33 # 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 12I N1 C2 SING Y N 1 12I N1 C3 DOUB Y N 2 12I C2 N9 DOUB Y N 3 12I C3 C4 SING Y N 4 12I C3 C17 SING Y N 5 12I N3 C8 SING N N 6 12I N3 C9 SING N N 7 12I N3 C12 SING N N 8 12I C4 C5 SING Y N 9 12I C4 C8 DOUB Y N 10 12I N4 C10 SING N N 11 12I N4 C11 SING N N 12 12I N4 C13 SING N N 13 12I C5 C6 DOUB Y N 14 12I C6 C7 SING Y N 15 12I C7 C17 DOUB Y N 16 12I C8 N9 SING Y N 17 12I C9 C10 SING N N 18 12I C11 C12 SING N N 19 12I C2 H2 SING N N 20 12I C17 H17 SING N N 21 12I C9 H91C SING N N 22 12I C9 H92C SING N N 23 12I C12 H121 SING N N 24 12I C12 H122 SING N N 25 12I C5 H5 SING N N 26 12I C10 H101 SING N N 27 12I C10 H102 SING N N 28 12I C11 H111 SING N N 29 12I C11 H112 SING N N 30 12I C13 H131 SING N N 31 12I C13 H132 SING N N 32 12I C13 H133 SING N N 33 12I C6 H6 SING N N 34 12I C7 H7 SING N N 35 # 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 12I SMILES ACDLabs 12.01 "n2c(N1CCN(C)CC1)c3ccccc3nc2" 12I InChI InChI 1.03 "InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-11-4-2-3-5-12(11)14-10-15-13/h2-5,10H,6-9H2,1H3" 12I InChIKey InChI 1.03 RDYFSMILBPHDCN-UHFFFAOYSA-N 12I SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ncnc3ccccc23" 12I SMILES CACTVS 3.385 "CN1CCN(CC1)c2ncnc3ccccc23" 12I SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2c3ccccc3ncn2" 12I SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2c3ccccc3ncn2" # 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 12I "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-methylpiperazin-1-yl)quinazoline" 12I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-methylpiperazin-1-yl)quinazoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 12I "Create component" 2011-11-14 EBI 12I "Initial release" 2012-10-19 RCSB 12I "Modify descriptor" 2014-09-05 RCSB #