data_GV2 # _chem_comp.id GV2 _chem_comp.name "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-11 _chem_comp.pdbx_modified_date 2018-11-09 _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 478.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GV2 _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 6HVH _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 GV2 CBF C1 C 0 1 N N N 84.827 46.563 267.578 5.470 2.601 1.147 CBF GV2 1 GV2 CBG C2 C 0 1 N N N 83.869 46.579 268.792 5.357 4.127 1.094 CBG GV2 2 GV2 OBH O1 O 0 1 N N N 83.591 45.225 269.275 4.965 4.530 -0.220 OBH GV2 3 GV2 CBI C3 C 0 1 N N N 84.781 44.431 269.619 3.695 4.021 -0.631 CBI GV2 4 GV2 CBJ C4 C 0 1 N N N 85.824 44.392 268.479 3.741 2.490 -0.648 CBJ GV2 5 GV2 CBE C5 C 0 1 N N N 86.131 45.824 267.964 4.128 1.984 0.745 CBE GV2 6 GV2 NBD N1 N 0 1 N N N 87.045 45.767 266.802 4.248 0.524 0.719 NBD GV2 7 GV2 CBB C6 C 0 1 N N N 87.847 46.799 266.544 3.155 -0.246 0.894 CBB GV2 8 GV2 OBC O2 O 0 1 N N N 87.858 47.766 267.289 2.070 0.272 1.073 OBC GV2 9 GV2 CAW C7 C 0 1 Y N N 88.716 46.709 265.433 3.277 -1.718 0.868 CAW GV2 10 GV2 CAX C8 C 0 1 Y N N 88.306 46.039 264.299 4.507 -2.335 0.617 CAX GV2 11 GV2 CAY C9 C 0 1 Y N N 89.114 45.897 263.185 4.576 -3.713 0.603 CAY GV2 12 GV2 NAZ N2 N 0 1 Y N N 90.372 46.449 263.160 3.505 -4.451 0.820 NAZ GV2 13 GV2 CBA C10 C 0 1 Y N N 90.817 47.133 264.287 2.325 -3.921 1.060 CBA GV2 14 GV2 CAV C11 C 0 1 Y N N 90.007 47.263 265.416 2.160 -2.540 1.100 CAV GV2 15 GV2 NAQ N3 N 0 1 N N N 90.381 47.951 266.508 0.912 -1.984 1.354 NAQ GV2 16 GV2 CAA C12 C 0 1 Y N N 91.669 48.176 266.832 0.126 -1.523 0.297 CAA GV2 17 GV2 CAB C13 C 0 1 Y N N 91.980 49.405 267.418 -1.075 -0.860 0.568 CAB GV2 18 GV2 CAF C14 C 0 1 Y N N 92.678 47.234 266.654 0.545 -1.722 -1.001 CAF GV2 19 GV2 CAE C15 C 0 1 Y N N 93.967 47.529 267.041 -0.240 -1.262 -2.070 CAE GV2 20 GV2 NAM N4 N 0 1 Y N N 94.923 46.611 266.843 0.149 -1.445 -3.338 NAM GV2 21 GV2 CAN C16 C 0 1 Y N N 96.242 46.877 267.223 -0.605 -1.005 -4.320 CAN GV2 22 GV2 CAO C17 C 0 1 Y N N 96.560 48.096 267.804 -1.806 -0.348 -4.056 CAO GV2 23 GV2 NAP N5 N 0 1 Y N N 95.553 49.030 267.992 -2.208 -0.156 -2.819 NAP GV2 24 GV2 CAD C18 C 0 1 Y N N 94.282 48.762 267.620 -1.462 -0.594 -1.804 CAD GV2 25 GV2 CAC C19 C 0 1 Y N N 93.278 49.715 267.809 -1.870 -0.396 -0.461 CAC GV2 26 GV2 CAG C20 C 0 1 Y N N 93.540 50.968 268.391 -3.140 0.304 -0.164 CAG GV2 27 GV2 CAH C21 C 0 1 Y N N 92.822 51.402 269.504 -4.054 -0.265 0.717 CAH GV2 28 GV2 CAI C22 C 0 1 Y N N 93.067 52.599 270.056 -5.244 0.394 0.993 CAI GV2 29 GV2 NAT N6 N 0 1 Y N N 92.520 53.228 271.100 -6.323 0.101 1.798 NAT GV2 30 GV2 CAU C23 C 0 1 N N N 91.435 52.699 271.946 -6.455 -1.102 2.624 CAU GV2 31 GV2 CAS C24 C 0 1 Y N N 93.110 54.415 271.263 -7.252 1.101 1.712 CAS GV2 32 GV2 CAR C25 C 0 1 Y N N 94.039 54.527 270.309 -6.821 2.055 0.870 CAR GV2 33 GV2 CAJ C26 C 0 1 Y N N 94.016 53.400 269.568 -5.510 1.632 0.377 CAJ GV2 34 GV2 CAK C27 C 0 1 Y N N 94.734 53.025 268.500 -4.581 2.190 -0.507 CAK GV2 35 GV2 CAL C28 C 0 1 Y N N 94.524 51.810 267.884 -3.413 1.538 -0.767 CAL GV2 36 GV2 H1 H1 H 0 1 N N N 85.064 47.596 267.283 6.245 2.270 0.456 H1 GV2 37 GV2 H2 H2 H 0 1 N N N 84.345 46.043 266.737 5.726 2.290 2.159 H2 GV2 38 GV2 H3 H3 H 0 1 N N N 84.331 47.160 269.604 4.611 4.461 1.815 H3 GV2 39 GV2 H4 H4 H 0 1 N N N 82.922 47.053 268.494 6.322 4.572 1.338 H4 GV2 40 GV2 H5 H5 H 0 1 N N N 84.464 43.401 269.841 2.927 4.353 0.067 H5 GV2 41 GV2 H6 H6 H 0 1 N N N 85.251 44.871 270.511 3.463 4.389 -1.631 H6 GV2 42 GV2 H7 H7 H 0 1 N N N 85.429 43.787 267.649 2.761 2.099 -0.919 H7 GV2 43 GV2 H8 H8 H 0 1 N N N 86.752 43.937 268.855 4.481 2.157 -1.376 H8 GV2 44 GV2 H9 H9 H 0 1 N N N 86.616 46.384 268.777 3.362 2.275 1.464 H9 GV2 45 GV2 H10 H10 H 0 1 N N N 87.061 44.959 266.214 5.114 0.111 0.576 H10 GV2 46 GV2 H11 H11 H 0 1 N N N 87.316 45.609 264.280 5.391 -1.740 0.438 H11 GV2 47 GV2 H12 H12 H 0 1 N N N 88.753 45.348 262.328 5.523 -4.195 0.410 H12 GV2 48 GV2 H13 H13 H 0 1 N N N 91.805 47.570 264.288 1.475 -4.566 1.232 H13 GV2 49 GV2 H14 H14 H 0 1 N N N 89.669 48.313 267.109 0.588 -1.916 2.266 H14 GV2 50 GV2 H15 H15 H 0 1 N N N 91.195 50.131 267.571 -1.384 -0.710 1.592 H15 GV2 51 GV2 H16 H16 H 0 1 N N N 92.451 46.274 266.214 1.477 -2.232 -1.196 H16 GV2 52 GV2 H17 H17 H 0 1 N N N 97.011 46.136 267.065 -0.290 -1.153 -5.343 H17 GV2 53 GV2 H18 H18 H 0 1 N N N 97.574 48.314 268.105 -2.412 0.007 -4.877 H18 GV2 54 GV2 H19 H19 H 0 1 N N N 92.059 50.766 269.927 -3.839 -1.215 1.183 H19 GV2 55 GV2 H20 H20 H 0 1 N N N 91.188 53.433 272.728 -6.036 -0.913 3.612 H20 GV2 56 GV2 H21 H21 H 0 1 N N N 90.546 52.510 271.326 -7.509 -1.363 2.720 H21 GV2 57 GV2 H22 H22 H 0 1 N N N 91.761 51.759 272.415 -5.919 -1.926 2.153 H22 GV2 58 GV2 H23 H23 H 0 1 N N N 92.880 55.147 272.023 -8.192 1.121 2.243 H23 GV2 59 GV2 H24 H24 H 0 1 N N N 94.694 55.372 270.158 -7.344 2.963 0.608 H24 GV2 60 GV2 H25 H25 H 0 1 N N N 95.493 53.689 268.114 -4.787 3.139 -0.979 H25 GV2 61 GV2 H26 H26 H 0 1 N N N 95.111 51.518 267.026 -2.695 1.973 -1.447 H26 GV2 62 # 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 GV2 NAZ CAY DOUB Y N 1 GV2 NAZ CBA SING Y N 2 GV2 CAY CAX SING Y N 3 GV2 CBA CAV DOUB Y N 4 GV2 CAX CAW DOUB Y N 5 GV2 CAV CAW SING Y N 6 GV2 CAV NAQ SING N N 7 GV2 CAW CBB SING N N 8 GV2 NAQ CAA SING N N 9 GV2 CBB NBD SING N N 10 GV2 CBB OBC DOUB N N 11 GV2 CAF CAA DOUB Y N 12 GV2 CAF CAE SING Y N 13 GV2 NBD CBE SING N N 14 GV2 CAA CAB SING Y N 15 GV2 NAM CAE DOUB Y N 16 GV2 NAM CAN SING Y N 17 GV2 CAE CAD SING Y N 18 GV2 CAN CAO DOUB Y N 19 GV2 CAB CAC DOUB Y N 20 GV2 CBF CBE SING N N 21 GV2 CBF CBG SING N N 22 GV2 CAD CAC SING Y N 23 GV2 CAD NAP DOUB Y N 24 GV2 CAO NAP SING Y N 25 GV2 CAC CAG SING N N 26 GV2 CAL CAG DOUB Y N 27 GV2 CAL CAK SING Y N 28 GV2 CBE CBJ SING N N 29 GV2 CAG CAH SING Y N 30 GV2 CBJ CBI SING N N 31 GV2 CAK CAJ DOUB Y N 32 GV2 CBG OBH SING N N 33 GV2 OBH CBI SING N N 34 GV2 CAH CAI DOUB Y N 35 GV2 CAJ CAI SING Y N 36 GV2 CAJ CAR SING Y N 37 GV2 CAI NAT SING Y N 38 GV2 CAR CAS DOUB Y N 39 GV2 NAT CAS SING Y N 40 GV2 NAT CAU SING N N 41 GV2 CBF H1 SING N N 42 GV2 CBF H2 SING N N 43 GV2 CBG H3 SING N N 44 GV2 CBG H4 SING N N 45 GV2 CBI H5 SING N N 46 GV2 CBI H6 SING N N 47 GV2 CBJ H7 SING N N 48 GV2 CBJ H8 SING N N 49 GV2 CBE H9 SING N N 50 GV2 NBD H10 SING N N 51 GV2 CAX H11 SING N N 52 GV2 CAY H12 SING N N 53 GV2 CBA H13 SING N N 54 GV2 NAQ H14 SING N N 55 GV2 CAB H15 SING N N 56 GV2 CAF H16 SING N N 57 GV2 CAN H17 SING N N 58 GV2 CAO H18 SING N N 59 GV2 CAH H19 SING N N 60 GV2 CAU H20 SING N N 61 GV2 CAU H21 SING N N 62 GV2 CAU H22 SING N N 63 GV2 CAS H23 SING N N 64 GV2 CAR H24 SING N N 65 GV2 CAK H25 SING N N 66 GV2 CAL H26 SING N N 67 # 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 GV2 InChI InChI 1.03 "InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)" GV2 InChIKey InChI 1.03 PNSFFJLFHRNWQC-UHFFFAOYSA-N GV2 SMILES_CANONICAL CACTVS 3.385 "Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36" GV2 SMILES CACTVS 3.385 "Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36" GV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCOCC6" GV2 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCOCC6" # 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 GV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GV2 "Create component" 2018-10-11 EBI GV2 "Initial release" 2018-11-14 RCSB #