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 
# 
