data_MQV # _chem_comp.id MQV _chem_comp.name "7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 Cl N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2019-07-26 _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 429.905 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQV _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 6OI8 _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 MQV CAJ C1 C 0 1 N N N 34.449 101.302 0.840 -1.728 -1.887 -0.204 CAJ MQV 1 MQV CAI C2 C 0 1 N N R 35.613 100.747 0.033 -2.694 -2.771 0.613 CAI MQV 2 MQV CAH C3 C 0 1 N N N 36.890 101.578 -0.128 -3.288 -2.193 1.900 CAH MQV 3 MQV NAA N1 N 0 1 N N N 38.113 100.844 -0.481 -4.501 -2.828 2.431 NAA MQV 4 MQV CAL C4 C 0 1 N N S 35.767 101.650 -1.172 -1.964 -3.036 1.946 CAL MQV 5 MQV CAK C5 C 0 1 N N N 34.792 102.798 -1.089 -0.619 -2.287 1.833 CAK MQV 6 MQV NAB N2 N 0 1 N N N 34.146 102.678 0.303 -0.871 -1.225 0.813 NAB MQV 7 MQV CAM C6 C 0 1 Y N N 33.358 103.474 1.067 0.315 -0.778 0.260 CAM MQV 8 MQV NAC N3 N 0 1 Y N N 32.657 102.878 2.061 1.454 -1.302 0.667 NAC MQV 9 MQV C4 C7 C 0 1 Y N N 31.841 103.546 2.900 2.624 -0.905 0.164 C4 MQV 10 MQV N3 N4 N 0 1 Y N N 31.172 102.880 3.865 3.779 -1.439 0.578 N3 MQV 11 MQV C2 C8 C 0 1 Y N N 30.348 103.516 4.724 4.925 -1.030 0.066 C2 MQV 12 MQV NAG N5 N 0 1 N N N 29.720 102.809 5.665 6.097 -1.605 0.519 NAG MQV 13 MQV N1 N6 N 0 1 Y N N 30.165 104.854 4.634 4.998 -0.086 -0.870 N1 MQV 14 MQV C6 C9 C 0 1 Y N N 30.840 105.592 3.638 3.914 0.499 -1.342 C6 MQV 15 MQV C5 C10 C 0 1 Y N N 31.688 104.924 2.765 2.665 0.105 -0.834 C5 MQV 16 MQV CAR C11 C 0 1 Y N N 32.383 105.593 1.762 1.466 0.680 -1.285 CAR MQV 17 MQV CAS C12 C 0 1 Y N N 33.219 104.869 0.905 0.279 0.226 -0.733 CAS MQV 18 MQV CAT C13 C 0 1 Y N N 33.919 105.542 -0.091 -1.016 0.794 -1.175 CAT MQV 19 MQV CAU C14 C 0 1 Y N N 35.271 105.828 0.135 -1.708 0.215 -2.238 CAU MQV 20 MQV CLE CL1 CL 0 0 N N N 36.036 105.358 1.644 -1.054 -1.174 -3.048 CLE MQV 21 MQV CAV C15 C 0 1 Y N N 36.015 106.488 -0.843 -2.915 0.748 -2.646 CAV MQV 22 MQV CAW C16 C 0 1 Y N N 35.411 106.858 -2.038 -3.444 1.856 -2.006 CAW MQV 23 MQV CAX C17 C 0 1 Y N N 34.065 106.573 -2.265 -2.771 2.441 -0.952 CAX MQV 24 MQV CAY C18 C 0 1 Y N N 33.307 105.909 -1.302 -1.556 1.913 -0.522 CAY MQV 25 MQV CAZ C19 C 0 1 Y N N 31.956 105.658 -1.567 -0.831 2.538 0.609 CAZ MQV 26 MQV CBA C20 C 0 1 Y N N 31.506 104.420 -2.015 -0.601 3.917 0.631 CBA MQV 27 MQV CBB C21 C 0 1 Y N N 30.158 104.191 -2.279 0.076 4.453 1.713 CBB MQV 28 MQV CBC C22 C 0 1 Y N N 29.232 105.206 -2.097 0.500 3.615 2.728 CBC MQV 29 MQV NAF N7 N 0 1 Y N N 29.667 106.454 -1.643 0.269 2.317 2.680 NAF MQV 30 MQV CBD C23 C 0 1 Y N N 31.028 106.677 -1.383 -0.371 1.762 1.672 CBD MQV 31 MQV H1 H1 H 0 1 N N N 33.569 100.652 0.727 -1.123 -2.501 -0.871 H1 MQV 32 MQV H2 H2 H 0 1 N N N 34.724 101.365 1.903 -2.284 -1.143 -0.774 H2 MQV 33 MQV H3 H3 H 0 1 N N N 35.678 99.659 -0.112 -3.227 -3.560 0.084 H3 MQV 34 MQV H4 H4 H 0 1 N N N 36.993 102.448 0.537 -3.221 -1.114 2.043 H4 MQV 35 MQV H5 H5 H 0 1 N N N 38.755 100.877 0.285 -4.807 -2.372 3.277 H5 MQV 36 MQV H6 H6 H 0 1 N N N 37.884 99.892 -0.683 -5.236 -2.839 1.740 H6 MQV 37 MQV H8 H8 H 0 1 N N N 35.946 101.185 -2.153 -1.961 -4.007 2.442 H8 MQV 38 MQV H9 H9 H 0 1 N N N 35.318 103.759 -1.189 -0.353 -1.838 2.790 H9 MQV 39 MQV H10 H10 H 0 1 N N N 34.029 102.714 -1.877 0.167 -2.964 1.498 H10 MQV 40 MQV H11 H11 H 0 1 N N N 29.974 101.845 5.584 6.066 -2.294 1.201 H11 MQV 41 MQV H12 H12 H 0 1 N N N 29.983 103.148 6.568 6.950 -1.319 0.156 H12 MQV 42 MQV H13 H13 H 0 1 N N N 30.699 106.660 3.556 3.986 1.263 -2.101 H13 MQV 43 MQV H14 H14 H 0 1 N N N 32.278 106.662 1.646 1.469 1.450 -2.043 H14 MQV 44 MQV H15 H15 H 0 1 N N N 37.058 106.711 -0.672 -3.449 0.299 -3.470 H15 MQV 45 MQV H16 H16 H 0 1 N N N 35.987 107.369 -2.795 -4.388 2.266 -2.333 H16 MQV 46 MQV H17 H17 H 0 1 N N N 33.605 106.870 -3.196 -3.189 3.305 -0.457 H17 MQV 47 MQV H18 H18 H 0 1 N N N 32.217 103.620 -2.161 -0.944 4.548 -0.176 H18 MQV 48 MQV H19 H19 H 0 1 N N N 29.834 103.221 -2.626 0.271 5.514 1.764 H19 MQV 49 MQV H20 H20 H 0 1 N N N 28.186 105.034 -2.304 1.028 4.030 3.574 H20 MQV 50 MQV H21 H21 H 0 1 N N N 31.357 107.646 -1.038 -0.545 0.696 1.671 H21 MQV 51 # # 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 MQV CBB CBC DOUB Y N 1 MQV CBB CBA SING Y N 2 MQV CAX CAW DOUB Y N 3 MQV CAX CAY SING Y N 4 MQV CBC NAF SING Y N 5 MQV CAW CAV SING Y N 6 MQV CBA CAZ DOUB Y N 7 MQV NAF CBD DOUB Y N 8 MQV CAZ CBD SING Y N 9 MQV CAZ CAY SING N N 10 MQV CAY CAT DOUB Y N 11 MQV CAL CAK SING N N 12 MQV CAL CAH SING N N 13 MQV CAL CAI SING N N 14 MQV CAK NAB SING N N 15 MQV CAV CAU DOUB Y N 16 MQV NAA CAH SING N N 17 MQV CAH CAI SING N N 18 MQV CAT CAU SING Y N 19 MQV CAT CAS SING N N 20 MQV CAI CAJ SING N N 21 MQV CAU CLE SING N N 22 MQV NAB CAJ SING N N 23 MQV NAB CAM SING N N 24 MQV CAS CAM SING Y N 25 MQV CAS CAR DOUB Y N 26 MQV CAM NAC DOUB Y N 27 MQV CAR C5 SING Y N 28 MQV NAC C4 SING Y N 29 MQV C5 C4 SING Y N 30 MQV C5 C6 DOUB Y N 31 MQV C4 N3 DOUB Y N 32 MQV C6 N1 SING Y N 33 MQV N3 C2 SING Y N 34 MQV N1 C2 DOUB Y N 35 MQV C2 NAG SING N N 36 MQV CAJ H1 SING N N 37 MQV CAJ H2 SING N N 38 MQV CAI H3 SING N N 39 MQV CAH H4 SING N N 40 MQV NAA H5 SING N N 41 MQV NAA H6 SING N N 42 MQV CAL H8 SING N N 43 MQV CAK H9 SING N N 44 MQV CAK H10 SING N N 45 MQV NAG H11 SING N N 46 MQV NAG H12 SING N N 47 MQV C6 H13 SING N N 48 MQV CAR H14 SING N N 49 MQV CAV H15 SING N N 50 MQV CAW H16 SING N N 51 MQV CAX H17 SING N N 52 MQV CBA H18 SING N N 53 MQV CBB H19 SING N N 54 MQV CBC H20 SING N N 55 MQV CBD H21 SING N N 56 # # 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 MQV SMILES ACDLabs 12.01 "C2C1C(N)C1CN2c4nc3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6" MQV InChI InChI 1.03 "InChI=1S/C23H20ClN7/c24-18-5-1-4-14(12-3-2-6-27-8-12)19(18)15-7-13-9-28-23(26)30-21(13)29-22(15)31-10-16-17(11-31)20(16)25/h1-9,16-17,20H,10-11,25H2,(H2,26,28,29,30)/t16-,17+,20+" MQV InChIKey InChI 1.03 HVHSJCXSXVCTSR-YRWFTTLQSA-N MQV SMILES_CANONICAL CACTVS 3.385 "NC1[C@H]2CN(C[C@@H]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6" MQV SMILES CACTVS 3.385 "NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6" MQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C4)C5N)N)c6cccnc6" MQV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N)N)c6cccnc6" # # 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 MQV "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine" MQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[(1~{R},5~{S})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-(2-chloranyl-6-pyridin-3-yl-phenyl)pyrido[2,3-d]pyrimidin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MQV "Create component" 2019-04-11 RCSB MQV "Initial release" 2019-07-31 RCSB ##