data_G4V # _chem_comp.id G4V _chem_comp.name "(Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F2 N5 O2" _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 373.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4V _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 6DA4 _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 G4V N3 N1 N 0 1 Y N N -1.808 12.163 3.829 5.365 -0.194 -0.120 N3 G4V 1 G4V C4 C1 C 0 1 Y N N -0.556 11.993 4.352 4.701 -1.390 -0.035 C4 G4V 2 G4V N2 N2 N 0 1 Y N N -3.206 14.042 3.231 4.596 2.168 0.018 N2 G4V 3 G4V C7 C2 C 0 1 Y N N 0.027 16.550 4.408 0.740 0.596 0.558 C7 G4V 4 G4V C6 C3 C 0 1 Y N N -0.944 14.193 4.198 3.203 0.277 0.195 C6 G4V 5 G4V C9 C4 C 0 1 Y N N 0.846 18.591 5.413 -1.582 0.526 -0.058 C9 G4V 6 G4V C13 C5 C 0 1 N N N -0.590 20.268 6.697 -2.516 2.077 -1.662 C13 G4V 7 G4V C8 C6 C 0 1 Y N N 0.020 13.201 4.611 3.389 -1.171 0.156 C8 G4V 8 G4V C18 C7 C 0 1 N N N 1.444 14.289 6.480 1.506 -2.303 -0.994 C18 G4V 9 G4V C16 C8 C 0 1 N N N 2.969 15.711 7.645 -0.398 -3.374 -1.980 C16 G4V 10 G4V C17 C9 C 0 1 N N N 1.370 13.430 5.234 2.316 -2.219 0.301 C17 G4V 11 G4V C2 C10 C 0 1 Y N N 2.359 17.162 4.199 -0.772 -0.849 1.744 C2 G4V 12 G4V C10 C11 C 0 1 Y N N 2.135 18.298 4.960 -1.819 -0.418 0.940 C10 G4V 13 G4V F2 F1 F 0 1 N N N 4.092 21.048 5.495 -4.341 0.985 1.379 F2 G4V 14 G4V C15 C12 C 0 1 N N N 3.071 20.327 5.970 -4.174 -0.181 0.624 C15 G4V 15 G4V O1 O1 O 0 1 N N N 3.238 19.063 5.264 -3.065 -0.925 1.133 O1 G4V 16 G4V C5 C13 C 0 1 Y N N -3.176 15.377 3.237 3.540 2.935 0.183 C5 G4V 17 G4V C1 C14 C 0 1 Y N N 1.303 16.320 3.905 0.498 -0.347 1.558 C1 G4V 18 G4V O2 O2 O 0 1 N N N 2.762 14.822 6.554 0.425 -3.221 -0.822 O2 G4V 19 G4V N N3 N 0 1 N N N -1.412 21.214 6.308 -3.507 2.461 -2.399 N G4V 20 G4V C14 C15 C 0 1 N N N 1.636 20.887 5.677 -3.894 0.189 -0.839 C14 G4V 21 G4V N4 N4 N 0 1 N N N 0.579 19.888 5.887 -2.642 0.965 -0.869 N4 G4V 22 G4V C3 C16 C 0 1 Y N N -0.186 17.690 5.176 -0.309 1.032 -0.252 C3 G4V 23 G4V F1 F2 F 0 1 N N N 3.212 19.976 7.252 -5.335 -0.958 0.700 F1 G4V 24 G4V N1 N5 N 0 1 Y N N -2.206 16.186 3.669 2.325 2.450 0.358 N1 G4V 25 G4V C12 C17 C 0 1 Y N N -2.079 13.496 3.718 4.482 0.842 0.021 C12 G4V 26 G4V C11 C18 C 0 1 Y N N -1.084 15.604 4.124 2.104 1.136 0.361 C11 G4V 27 G4V H1 H1 H 0 1 N N N -2.429 11.424 3.568 6.320 -0.096 -0.257 H1 G4V 28 G4V H2 H2 H 0 1 N N N -0.089 11.036 4.534 5.164 -2.363 -0.110 H2 G4V 29 G4V H3 H3 H 0 1 N N N -0.775 19.758 7.631 -1.590 2.632 -1.670 H3 G4V 30 G4V H4 H4 H 0 1 N N N 0.711 15.107 6.417 1.110 -1.317 -1.240 H4 G4V 31 G4V H5 H5 H 0 1 N N N 1.235 13.678 7.371 2.150 -2.647 -1.803 H5 G4V 32 G4V H6 H6 H 0 1 N N N 4.007 16.076 7.630 -1.195 -4.087 -1.768 H6 G4V 33 G4V H7 H7 H 0 1 N N N 2.279 16.564 7.559 -0.833 -2.411 -2.246 H7 G4V 34 G4V H8 H8 H 0 1 N N N 2.781 15.181 8.590 0.207 -3.740 -2.810 H8 G4V 35 G4V H9 H9 H 0 1 N N N 1.782 12.443 5.492 2.777 -3.185 0.505 H9 G4V 36 G4V H10 H10 H 0 1 N N N 2.005 13.905 4.472 1.655 -1.950 1.126 H10 G4V 37 G4V H11 H11 H 0 1 N N N 3.352 16.936 3.838 -0.955 -1.579 2.519 H11 G4V 38 G4V H12 H12 H 0 1 N N N -4.053 15.867 2.840 3.672 4.006 0.175 H12 G4V 39 G4V H13 H13 H 0 1 N N N 1.473 15.463 3.270 1.309 -0.686 2.187 H13 G4V 40 G4V H14 H14 H 0 1 N N N -2.155 21.357 6.962 -3.418 3.248 -2.960 H14 G4V 41 G4V H15 H15 H 0 1 N N N 1.598 21.224 4.631 -3.782 -0.717 -1.434 H15 G4V 42 G4V H16 H16 H 0 1 N N N 1.449 21.741 6.345 -4.713 0.792 -1.231 H16 G4V 43 G4V H17 H17 H 0 1 N N N -1.164 17.877 5.593 -0.128 1.762 -1.027 H17 G4V 44 # 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 G4V N2 C5 DOUB Y N 1 G4V N2 C12 SING Y N 2 G4V C5 N1 SING Y N 3 G4V N1 C11 DOUB Y N 4 G4V C12 N3 SING Y N 5 G4V C12 C6 DOUB Y N 6 G4V N3 C4 SING Y N 7 G4V C1 C2 DOUB Y N 8 G4V C1 C7 SING Y N 9 G4V C11 C6 SING Y N 10 G4V C11 C7 SING N N 11 G4V C6 C8 SING Y N 12 G4V C2 C10 SING Y N 13 G4V C4 C8 DOUB Y N 14 G4V C7 C3 DOUB Y N 15 G4V C8 C17 SING N N 16 G4V C10 O1 SING N N 17 G4V C10 C9 DOUB Y N 18 G4V C3 C9 SING Y N 19 G4V C17 C18 SING N N 20 G4V O1 C15 SING N N 21 G4V C9 N4 SING N N 22 G4V F2 C15 SING N N 23 G4V C14 N4 SING N N 24 G4V C14 C15 SING N N 25 G4V N4 C13 SING N N 26 G4V C15 F1 SING N N 27 G4V N C13 DOUB N N 28 G4V C18 O2 SING N N 29 G4V O2 C16 SING N N 30 G4V N3 H1 SING N N 31 G4V C4 H2 SING N N 32 G4V C13 H3 SING N N 33 G4V C18 H4 SING N N 34 G4V C18 H5 SING N N 35 G4V C16 H6 SING N N 36 G4V C16 H7 SING N N 37 G4V C16 H8 SING N N 38 G4V C17 H9 SING N N 39 G4V C17 H10 SING N N 40 G4V C2 H11 SING N N 41 G4V C5 H12 SING N N 42 G4V C1 H13 SING N N 43 G4V N H14 SING N N 44 G4V C14 H15 SING N N 45 G4V C14 H16 SING N N 46 G4V C3 H17 SING N N 47 # 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 G4V SMILES ACDLabs 12.01 "n1cc(c4c1ncnc4c3cc2N(/C=N)CC(F)(F)Oc2cc3)CCOC" G4V InChI InChI 1.03 "InChI=1S/C18H17F2N5O2/c1-26-5-4-12-7-22-17-15(12)16(23-10-24-17)11-2-3-14-13(6-11)25(9-21)8-18(19,20)27-14/h2-3,6-7,9-10,21H,4-5,8H2,1H3,(H,22,23,24)/b21-9-" G4V InChIKey InChI 1.03 YVXZGNOOOFSANU-NKVSQWTQSA-N G4V SMILES_CANONICAL CACTVS 3.385 "COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12" G4V SMILES CACTVS 3.385 "COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12" G4V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\N1CC(Oc2c1cc(cc2)c3c4c(c[nH]c4ncn3)CCOC)(F)F" G4V SMILES "OpenEye OEToolkits" 2.0.6 "COCCc1c[nH]c2c1c(ncn2)c3ccc4c(c3)N(CC(O4)(F)F)C=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 G4V "SYSTEMATIC NAME" ACDLabs 12.01 "(Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine" G4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,2-bis(fluoranyl)-6-[5-(2-methoxyethyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-3~{H}-1,4-benzoxazin-4-yl]methanimine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4V "Create component" 2018-05-04 RCSB G4V "Initial release" 2018-11-28 RCSB #