data_GW3 # _chem_comp.id GW3 _chem_comp.name "7-(1-ETHYL-PROPYL)-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" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GW345 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 269.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GW3 _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 1AOE _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 GW3 C1 C1 C 0 1 Y N N 8.264 36.493 19.208 1.105 0.062 -1.927 C1 GW3 1 GW3 C2 C2 C 0 1 Y N N 9.147 35.542 18.670 -0.269 0.058 -1.597 C2 GW3 2 GW3 C3 C3 C 0 1 Y N N 8.577 34.295 18.190 -1.214 0.036 -2.642 C3 GW3 3 GW3 N4 N4 N 0 1 Y N N 7.334 33.999 18.356 -0.770 0.027 -3.893 N4 GW3 4 GW3 C5 C5 C 0 1 Y N N 6.450 34.867 18.850 0.530 0.034 -4.164 C5 GW3 5 GW3 N6 N6 N 0 1 Y N N 6.841 36.127 19.298 1.454 0.051 -3.222 N6 GW3 6 GW3 N7 N7 N 0 1 N N N 9.341 33.254 17.670 -2.568 0.028 -2.372 N7 GW3 7 GW3 C8 C8 C 0 1 Y N N 8.659 37.752 19.692 2.063 0.080 -0.900 C8 GW3 8 GW3 C9 C9 C 0 1 Y N N 10.030 38.059 19.637 1.690 0.091 0.405 C9 GW3 9 GW3 C12 C12 C 0 1 Y N N 10.962 37.155 19.110 0.345 0.085 0.784 C12 GW3 10 GW3 C13 C13 C 0 1 Y N N 10.526 35.918 18.637 -0.658 0.066 -0.194 C13 GW3 11 GW3 C14 C14 C 0 1 Y N N 11.755 35.304 18.186 -1.897 0.064 0.488 C14 GW3 12 GW3 C15 C15 C 0 1 Y N N 12.728 36.237 18.463 -1.639 0.076 1.808 C15 GW3 13 GW3 N16 N16 N 0 1 Y N N 12.219 37.254 18.999 -0.288 0.085 2.008 N16 GW3 14 GW3 N19 N19 N 0 1 N N N 5.178 34.501 18.992 0.933 0.023 -5.488 N19 GW3 15 GW3 C25 C25 C 0 1 N N N 13.016 38.451 19.400 0.378 0.099 3.312 C25 GW3 16 GW3 C27 C27 C 0 1 N N N 14.047 38.932 18.362 -0.038 1.351 4.085 C27 GW3 17 GW3 C30 C30 C 0 1 N N N 13.727 38.655 16.893 0.658 1.366 5.448 C30 GW3 18 GW3 C34 C34 C 0 1 N N N 13.724 38.147 20.760 -0.023 -1.146 4.104 C34 GW3 19 GW3 C37 C37 C 0 1 N N N 12.851 37.806 21.937 0.393 -2.399 3.331 C37 GW3 20 GW3 HN71 1HN7 H 0 0 N N N 8.940 32.378 17.333 -3.198 0.333 -3.044 HN71 GW3 21 GW3 HN72 2HN7 H 0 0 N N N 10.044 33.016 18.369 -2.889 -0.281 -1.511 HN72 GW3 22 GW3 H8 H8 H 0 1 N N N 7.924 38.468 20.097 3.113 0.086 -1.153 H8 GW3 23 GW3 H9 H9 H 0 1 N N N 10.383 39.032 20.016 2.453 0.106 1.169 H9 GW3 24 GW3 H14 H14 H 0 1 N N N 11.918 34.317 17.721 -2.876 0.055 0.030 H14 GW3 25 GW3 H15 H15 H 0 1 N N N 13.812 36.175 18.273 -2.386 0.077 2.589 H15 GW3 26 GW3 HN91 1HN9 H 0 0 N N N 4.502 35.164 19.369 0.270 0.011 -6.196 HN91 GW3 27 GW3 HN92 2HN9 H 0 0 N N N 5.145 33.649 19.552 1.877 0.028 -5.708 HN92 GW3 28 GW3 H25 H25 H 0 1 N N N 12.291 39.293 19.489 1.459 0.104 3.168 H25 GW3 29 GW3 H271 1H27 H 0 0 N N N 14.238 40.021 18.503 -1.119 1.346 4.230 H271 GW3 30 GW3 H272 2H27 H 0 0 N N N 15.050 38.513 18.610 0.248 2.239 3.521 H272 GW3 31 GW3 H301 1H30 H 0 0 N N N 14.473 39.003 16.141 0.360 2.258 5.998 H301 GW3 32 GW3 H302 2H30 H 0 0 N N N 13.535 37.565 16.751 0.371 0.478 6.012 H302 GW3 33 GW3 H303 3H30 H 0 0 N N N 12.723 39.073 16.644 1.738 1.371 5.303 H303 GW3 34 GW3 H341 1H34 H 0 0 N N N 14.475 37.336 20.611 0.472 -1.136 5.075 H341 GW3 35 GW3 H342 2H34 H 0 0 N N N 14.388 39.001 21.028 -1.104 -1.152 4.249 H342 GW3 36 GW3 H371 1H37 H 0 0 N N N 13.356 37.589 22.907 0.107 -3.286 3.896 H371 GW3 37 GW3 H372 2H37 H 0 0 N N N 12.099 38.616 22.085 -0.102 -2.409 2.361 H372 GW3 38 GW3 H373 3H37 H 0 0 N N N 12.186 36.951 21.668 1.474 -2.393 3.187 H373 GW3 39 # # 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 GW3 C1 C2 DOUB Y N 1 GW3 C1 N6 SING Y N 2 GW3 C1 C8 SING Y N 3 GW3 C2 C3 SING Y N 4 GW3 C2 C13 SING Y N 5 GW3 C3 N4 DOUB Y N 6 GW3 C3 N7 SING N N 7 GW3 N4 C5 SING Y N 8 GW3 C5 N6 DOUB Y N 9 GW3 C5 N19 SING N N 10 GW3 N7 HN71 SING N N 11 GW3 N7 HN72 SING N N 12 GW3 C8 C9 DOUB Y N 13 GW3 C8 H8 SING N N 14 GW3 C9 C12 SING Y N 15 GW3 C9 H9 SING N N 16 GW3 C12 C13 DOUB Y N 17 GW3 C12 N16 SING Y N 18 GW3 C13 C14 SING Y N 19 GW3 C14 C15 DOUB Y N 20 GW3 C14 H14 SING N N 21 GW3 C15 N16 SING Y N 22 GW3 C15 H15 SING N N 23 GW3 N16 C25 SING N N 24 GW3 N19 HN91 SING N N 25 GW3 N19 HN92 SING N N 26 GW3 C25 C27 SING N N 27 GW3 C25 C34 SING N N 28 GW3 C25 H25 SING N N 29 GW3 C27 C30 SING N N 30 GW3 C27 H271 SING N N 31 GW3 C27 H272 SING N N 32 GW3 C30 H301 SING N N 33 GW3 C30 H302 SING N N 34 GW3 C30 H303 SING N N 35 GW3 C34 C37 SING N N 36 GW3 C34 H341 SING N N 37 GW3 C34 H342 SING N N 38 GW3 C37 H371 SING N N 39 GW3 C37 H372 SING N N 40 GW3 C37 H373 SING N N 41 # # 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 GW3 SMILES ACDLabs 10.04 "n3c2ccc1c(ccn1C(CC)CC)c2c(nc3N)N" GW3 SMILES_CANONICAL CACTVS 3.341 "CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23" GW3 SMILES CACTVS 3.341 "CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23" GW3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N" GW3 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N" GW3 InChI InChI 1.03 "InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)" GW3 InChIKey InChI 1.03 GCPJCLJGTVTGRF-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 GW3 "SYSTEMATIC NAME" ACDLabs 10.04 "7-(1-ethylpropyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine" GW3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-pentan-3-ylpyrrolo[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 GW3 "Create component" 1999-07-08 EBI GW3 "Modify descriptor" 2011-06-04 RCSB GW3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GW3 _pdbx_chem_comp_synonyms.name GW345 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##