data_G4Y # _chem_comp.id G4Y _chem_comp.name "N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _chem_comp.pdbx_modified_date 2018-11-23 _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 353.420 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4Y _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 6DB4 _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 G4Y N3 N1 N 0 1 Y N N 1.257 12.154 -3.569 -4.576 1.286 -0.614 N3 G4Y 1 G4Y C4 C1 C 0 1 Y N N -2.867 18.106 -5.292 2.096 -1.144 0.879 C4 G4Y 2 G4Y N2 N2 N 0 1 Y N N 2.644 14.119 -3.256 -3.255 3.260 0.123 N2 G4Y 3 G4Y C7 C2 C 0 1 N N N -3.768 18.997 -5.980 3.399 -1.916 0.896 C7 G4Y 4 G4Y C6 C3 C 0 1 Y N N -0.507 17.608 -5.298 1.210 0.926 0.062 C6 G4Y 5 G4Y C9 C4 C 0 1 N N S -1.576 19.713 -6.437 3.705 0.169 -0.265 C9 G4Y 6 G4Y C13 C5 C 0 1 Y N N 0.306 14.182 -4.100 -2.427 1.061 -0.027 C13 G4Y 7 G4Y C20 C6 C 0 1 Y N N -3.383 14.143 -6.809 -2.117 -3.859 0.167 C20 G4Y 8 G4Y C21 C7 C 0 1 Y N N -2.130 14.016 -6.216 -2.797 -2.659 0.185 C21 G4Y 9 G4Y C8 C8 C 0 1 N N N -3.074 19.881 -6.692 4.489 -0.876 0.556 C8 G4Y 10 G4Y N5 N3 N 0 1 N N N -0.029 22.104 -7.283 5.761 1.304 -1.703 N5 G4Y 11 G4Y C18 C9 C 0 1 Y N N -4.310 12.634 -5.206 -0.336 -2.842 -1.078 C18 G4Y 12 G4Y C16 C10 C 0 1 Y N N -1.961 13.209 -5.093 -2.245 -1.538 -0.432 C16 G4Y 13 G4Y C19 C11 C 0 1 Y N N -4.468 13.453 -6.302 -0.889 -3.951 -0.463 C19 G4Y 14 G4Y C1 C12 C 0 1 Y N N -0.715 16.494 -4.478 -0.040 0.600 0.587 C1 G4Y 15 G4Y C2 C13 C 0 1 Y N N -2.013 16.238 -4.027 -0.208 -0.603 1.271 C2 G4Y 16 G4Y C3 C14 C 0 1 Y N N -3.079 17.018 -4.438 0.857 -1.469 1.406 C3 G4Y 17 G4Y C5 C15 C 0 1 Y N N -1.563 18.428 -5.707 2.271 0.052 0.206 C5 G4Y 18 G4Y C10 C16 C 0 1 Y N N 0.415 15.589 -4.135 -1.183 1.527 0.419 C10 G4Y 19 G4Y N1 N4 N 0 1 Y N N 1.569 16.200 -3.815 -1.054 2.826 0.688 N1 G4Y 20 G4Y C11 C17 C 0 1 Y N N 2.598 15.445 -3.411 -2.070 3.654 0.539 C11 G4Y 21 G4Y C12 C18 C 0 1 Y N N 1.494 13.496 -3.591 -3.483 1.983 -0.171 C12 G4Y 22 G4Y C14 C19 C 0 1 Y N N 0.001 11.907 -4.071 -4.268 -0.038 -0.755 C14 G4Y 23 G4Y C15 C20 C 0 1 Y N N -0.632 13.105 -4.425 -2.971 -0.245 -0.415 C15 G4Y 24 G4Y C17 C21 C 0 1 Y N N -3.068 12.512 -4.594 -1.007 -1.637 -1.066 C17 G4Y 25 G4Y N4 N5 N 0 1 N N N -0.646 19.723 -7.562 4.219 1.515 0.000 N4 G4Y 26 G4Y C22 C22 C 0 1 N N N 0.038 20.916 -7.873 5.246 2.018 -0.755 C22 G4Y 27 G4Y H1 H1 H 0 1 N N N 1.896 11.459 -3.240 -5.444 1.676 -0.798 H1 G4Y 28 G4Y H2 H2 H 0 1 N N N -4.389 19.528 -5.244 3.575 -2.339 1.885 H2 G4Y 29 G4Y H3 H3 H 0 1 N N N -4.415 18.414 -6.652 3.381 -2.705 0.145 H3 G4Y 30 G4Y H4 H4 H 0 1 N N N 0.496 17.841 -5.624 1.345 1.857 -0.468 H4 G4Y 31 G4Y H5 H5 H 0 1 N N N -1.273 20.504 -5.735 3.774 -0.058 -1.329 H5 G4Y 32 G4Y H6 H6 H 0 1 N N N -3.508 14.784 -7.669 -2.542 -4.727 0.649 H6 G4Y 33 G4Y H7 H7 H 0 1 N N N -1.284 14.546 -6.629 -3.756 -2.588 0.677 H7 G4Y 34 G4Y H8 H8 H 0 1 N N N -3.379 20.898 -6.404 4.891 -0.431 1.466 H8 G4Y 35 G4Y H9 H9 H 0 1 N N N -3.279 19.726 -7.762 5.282 -1.324 -0.042 H9 G4Y 36 G4Y H10 H10 H 0 1 N N N -0.668 22.105 -6.514 5.421 0.413 -1.878 H10 G4Y 37 G4Y H11 H11 H 0 1 N N N -5.155 12.084 -4.820 0.624 -2.920 -1.568 H11 G4Y 38 G4Y H12 H12 H 0 1 N N N -5.438 13.556 -6.765 -0.359 -4.893 -0.475 H12 G4Y 39 G4Y H13 H13 H 0 1 N N N -2.187 15.418 -3.346 -1.173 -0.863 1.681 H13 G4Y 40 G4Y H14 H14 H 0 1 N N N -4.078 16.787 -4.099 0.724 -2.406 1.927 H14 G4Y 41 G4Y H15 H15 H 0 1 N N N 3.509 15.977 -3.180 -1.923 4.699 0.768 H15 G4Y 42 G4Y H16 H16 H 0 1 N N N -0.437 10.925 -4.178 -4.953 -0.804 -1.087 H16 G4Y 43 G4Y H17 H17 H 0 1 N N N -2.956 11.876 -3.728 -0.574 -0.771 -1.545 H17 G4Y 44 G4Y H18 H18 H 0 1 N N N -0.496 18.896 -8.104 3.833 2.051 0.711 H18 G4Y 45 G4Y H19 H19 H 0 1 N N N 0.714 20.855 -8.713 5.625 3.010 -0.560 H19 G4Y 46 # 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 G4Y C22 N4 SING N N 1 G4Y C22 N5 DOUB N N 2 G4Y N4 C9 SING N N 3 G4Y C20 C19 DOUB Y N 4 G4Y C20 C21 SING Y N 5 G4Y C8 C9 SING N N 6 G4Y C8 C7 SING N N 7 G4Y C9 C5 SING N N 8 G4Y C19 C18 SING Y N 9 G4Y C21 C16 DOUB Y N 10 G4Y C7 C4 SING N N 11 G4Y C5 C6 DOUB Y N 12 G4Y C5 C4 SING Y N 13 G4Y C6 C1 SING Y N 14 G4Y C4 C3 DOUB Y N 15 G4Y C18 C17 DOUB Y N 16 G4Y C16 C17 SING Y N 17 G4Y C16 C15 SING N N 18 G4Y C1 C10 SING N N 19 G4Y C1 C2 DOUB Y N 20 G4Y C3 C2 SING Y N 21 G4Y C15 C13 SING Y N 22 G4Y C15 C14 DOUB Y N 23 G4Y C10 C13 DOUB Y N 24 G4Y C10 N1 SING Y N 25 G4Y C13 C12 SING Y N 26 G4Y C14 N3 SING Y N 27 G4Y N1 C11 DOUB Y N 28 G4Y C12 N3 SING Y N 29 G4Y C12 N2 DOUB Y N 30 G4Y C11 N2 SING Y N 31 G4Y N3 H1 SING N N 32 G4Y C7 H2 SING N N 33 G4Y C7 H3 SING N N 34 G4Y C6 H4 SING N N 35 G4Y C9 H5 SING N N 36 G4Y C20 H6 SING N N 37 G4Y C21 H7 SING N N 38 G4Y C8 H8 SING N N 39 G4Y C8 H9 SING N N 40 G4Y N5 H10 SING N N 41 G4Y C18 H11 SING N N 42 G4Y C19 H12 SING N N 43 G4Y C2 H13 SING N N 44 G4Y C3 H14 SING N N 45 G4Y C11 H15 SING N N 46 G4Y C14 H16 SING N N 47 G4Y C17 H17 SING N N 48 G4Y N4 H18 SING N N 49 G4Y C22 H19 SING N N 50 # 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 G4Y SMILES ACDLabs 12.01 "n3c1ncnc(c1c(c2ccccc2)c3)c4cc5c(cc4)CCC5NC=[N@H]" G4Y InChI InChI 1.03 "InChI=1S/C22H19N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-13,19H,8-9H2,(H2,23,25)(H,24,26,27)/t19-/m0/s1" G4Y InChIKey InChI 1.03 HLJVDQSXUUSDJP-IBGZPJMESA-N G4Y SMILES_CANONICAL CACTVS 3.385 "N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34" G4Y SMILES CACTVS 3.385 "N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34" G4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C/N[C@H]1CCc2c1cc(cc2)c3c4c(c[nH]c4ncn3)c5ccccc5" G4Y SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c3c2c(ncn3)c4ccc5c(c4)C(CC5)NC=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 G4Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide" G4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-6-(5-phenyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]methanimidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4Y "Create component" 2018-05-04 RCSB G4Y "Initial release" 2018-11-28 RCSB #