data_MQU # _chem_comp.id MQU _chem_comp.name "7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-19 _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 301.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M7A _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 MQU C1 C1 C 0 1 N N N 12.800 38.578 19.689 -0.634 0.350 2.645 C1 MQU 1 MQU C2 C2 C 0 1 N N N 13.861 37.935 20.563 -0.846 -0.919 3.472 C2 MQU 2 MQU O8 O8 O 0 1 N N N 13.405 37.997 21.885 -1.496 -0.584 4.700 O8 MQU 3 MQU C14 C14 C 0 1 N N N 13.754 39.267 22.444 -1.664 -1.805 5.424 C14 MQU 4 MQU C5 C5 C 0 1 N N N 13.414 39.497 18.622 0.236 1.332 3.432 C5 MQU 5 MQU O11 O11 O 0 1 N N N 14.361 38.683 17.943 1.501 0.729 3.711 O11 MQU 6 MQU C18 C18 C 0 1 N N N 14.836 39.314 16.768 2.264 1.690 4.444 C18 MQU 7 MQU N22 N22 N 0 1 Y N N 6.783 36.178 19.274 -1.270 0.543 -3.944 N22 MQU 8 MQU N23 N23 N 0 1 Y N N 7.273 34.071 18.310 0.768 -0.440 -4.472 N23 MQU 9 MQU N24 N24 N 0 1 Y N N 12.126 37.534 18.970 0.032 0.007 1.386 N24 MQU 10 MQU N25 N25 N 0 1 N N N 5.130 34.601 18.963 -0.683 0.229 -6.172 N25 MQU 11 MQU N26 N26 N 0 1 N N N 9.362 33.428 17.544 2.309 -1.152 -2.840 N26 MQU 12 MQU C27 C27 C 0 1 Y N N 8.152 36.553 19.180 -1.022 0.444 -2.629 C27 MQU 13 MQU C28 C28 C 0 1 Y N N 6.406 34.944 18.793 -0.389 0.108 -4.825 C28 MQU 14 MQU C29 C29 C 0 1 Y N N 8.551 34.410 18.151 1.103 -0.581 -3.196 C29 MQU 15 MQU C30 C30 C 0 1 Y N N 9.068 35.657 18.589 0.196 -0.137 -2.213 C30 MQU 16 MQU C31 C31 C 0 1 Y N N 10.448 36.068 18.581 0.476 -0.245 -0.787 C31 MQU 17 MQU C32 C32 C 0 1 Y N N 11.700 35.465 18.090 1.556 -0.751 -0.027 C32 MQU 18 MQU C33 C33 C 0 1 Y N N 12.669 36.464 18.377 1.258 -0.584 1.273 C33 MQU 19 MQU C34 C34 C 0 1 Y N N 10.744 37.339 19.144 -0.479 0.224 0.125 C34 MQU 20 MQU C35 C35 C 0 1 Y N N 9.826 38.179 19.676 -1.671 0.787 -0.339 C35 MQU 21 MQU C36 C36 C 0 1 Y N N 8.484 37.870 19.582 -1.939 0.896 -1.666 C36 MQU 22 MQU H1 H1 H 0 1 N N N 12.126 39.169 20.352 -1.599 0.810 2.432 H1 MQU 23 MQU H21 1H2 H 0 1 N N N 14.123 36.900 20.240 0.118 -1.379 3.685 H21 MQU 24 MQU H22 2H2 H 0 1 N N N 14.870 38.388 20.428 -1.466 -1.618 2.912 H22 MQU 25 MQU H141 1H14 H 0 0 N N N 13.390 39.316 23.497 -2.159 -1.599 6.373 H141 MQU 26 MQU H142 2H14 H 0 0 N N N 14.845 39.479 22.362 -2.274 -2.493 4.839 H142 MQU 27 MQU H143 3H14 H 0 0 N N N 13.381 40.117 21.827 -0.689 -2.253 5.612 H143 MQU 28 MQU H51 1H5 H 0 1 N N N 12.663 39.975 17.950 0.387 2.236 2.843 H51 MQU 29 MQU H52 2H5 H 0 1 N N N 13.839 40.443 19.029 -0.259 1.587 4.368 H52 MQU 30 MQU H181 1H18 H 0 0 N N N 15.578 38.675 16.235 3.242 1.272 4.681 H181 MQU 31 MQU H182 2H18 H 0 0 N N N 13.997 39.611 16.096 2.389 2.590 3.841 H182 MQU 32 MQU H183 3H18 H 0 0 N N N 15.249 40.326 16.986 1.742 1.940 5.367 H183 MQU 33 MQU H251 1H25 H 0 0 N N N 4.850 33.687 18.606 -0.049 -0.083 -6.837 H251 MQU 34 MQU H252 2H25 H 0 0 N N N 4.526 35.321 18.567 -1.522 0.626 -6.452 H252 MQU 35 MQU H261 1H26 H 0 0 N N N 10.340 33.687 17.422 2.772 -1.734 -3.463 H261 MQU 36 MQU H262 2H26 H 0 0 N N N 8.960 33.144 16.650 2.692 -0.972 -1.967 H262 MQU 37 MQU H32 H32 H 0 1 N N N 11.873 34.485 17.614 2.459 -1.193 -0.421 H32 MQU 38 MQU H33 H33 H 0 1 N N N 13.748 36.413 18.158 1.890 -0.873 2.099 H33 MQU 39 MQU H35 H35 H 0 1 N N N 10.166 39.100 20.178 -2.397 1.145 0.375 H35 MQU 40 MQU H36 H36 H 0 1 N N N 7.720 38.631 19.814 -2.872 1.337 -1.985 H36 MQU 41 # 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 MQU C1 C2 SING N N 1 MQU C1 C5 SING N N 2 MQU C1 N24 SING N N 3 MQU C1 H1 SING N N 4 MQU C2 O8 SING N N 5 MQU C2 H21 SING N N 6 MQU C2 H22 SING N N 7 MQU O8 C14 SING N N 8 MQU C14 H141 SING N N 9 MQU C14 H142 SING N N 10 MQU C14 H143 SING N N 11 MQU C5 O11 SING N N 12 MQU C5 H51 SING N N 13 MQU C5 H52 SING N N 14 MQU O11 C18 SING N N 15 MQU C18 H181 SING N N 16 MQU C18 H182 SING N N 17 MQU C18 H183 SING N N 18 MQU N22 C27 DOUB Y N 19 MQU N22 C28 SING Y N 20 MQU N23 C28 DOUB Y N 21 MQU N23 C29 SING Y N 22 MQU N24 C33 SING Y N 23 MQU N24 C34 SING Y N 24 MQU N25 C28 SING N N 25 MQU N25 H251 SING N N 26 MQU N25 H252 SING N N 27 MQU N26 C29 SING N N 28 MQU N26 H261 SING N N 29 MQU N26 H262 SING N N 30 MQU C27 C30 SING Y N 31 MQU C27 C36 SING Y N 32 MQU C29 C30 DOUB Y N 33 MQU C30 C31 SING Y N 34 MQU C31 C32 SING Y N 35 MQU C31 C34 DOUB Y N 36 MQU C32 C33 DOUB Y N 37 MQU C32 H32 SING N N 38 MQU C33 H33 SING N N 39 MQU C34 C35 SING Y N 40 MQU C35 C36 DOUB Y N 41 MQU C35 H35 SING N N 42 MQU C36 H36 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 MQU SMILES ACDLabs 10.04 "n3c2ccc1c(ccn1C(COC)COC)c2c(nc3N)N" MQU SMILES_CANONICAL CACTVS 3.341 "COCC(COC)n1ccc2c1ccc3nc(N)nc(N)c23" MQU SMILES CACTVS 3.341 "COCC(COC)n1ccc2c1ccc3nc(N)nc(N)c23" MQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N" MQU SMILES "OpenEye OEToolkits" 1.5.0 "COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N" MQU InChI InChI 1.03 "InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)" MQU InChIKey InChI 1.03 MQTGHZCEDQNMOZ-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 MQU "SYSTEMATIC NAME" ACDLabs 10.04 "7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine" MQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-(1,3-dimethoxypropan-2-yl)pyrrolo[3,2-f]quinazoline-1,3-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MQU "Create component" 2002-07-19 RCSB MQU "Modify descriptor" 2011-06-04 RCSB #