data_4KG # _chem_comp.id 4KG _chem_comp.name "2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-28 _chem_comp.pdbx_modified_date 2016-01-08 _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 397.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KG _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 4Z22 _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 4KG CAA C1 C 0 1 Y N N 3.603 9.980 -17.417 5.743 1.625 1.497 CAA 4KG 1 4KG CAB C2 C 0 1 Y N N 2.891 10.543 -16.386 6.257 2.869 1.181 CAB 4KG 2 4KG CAC C3 C 0 1 Y N N 3.543 11.139 -15.316 5.899 3.483 -0.005 CAC 4KG 3 4KG CAD C4 C 0 1 Y N N 4.917 11.175 -15.260 5.029 2.853 -0.875 CAD 4KG 4 4KG CAE C5 C 0 1 Y N N 5.629 10.613 -16.288 4.516 1.609 -0.559 CAE 4KG 5 4KG CAF C6 C 0 1 Y N N 4.983 10.013 -17.349 4.872 0.995 0.627 CAF 4KG 6 4KG CAG C7 C 0 1 N N S 5.789 9.498 -18.354 4.312 -0.361 0.972 CAG 4KG 7 4KG OAH O1 O 0 1 N N N 5.882 8.104 -18.371 2.987 -0.518 0.422 OAH 4KG 8 4KG CAI C8 C 0 1 N N N 5.248 9.773 -19.739 5.131 -1.481 0.280 CAI 4KG 9 4KG CAJ C9 C 0 1 N N N 6.140 8.863 -20.518 4.102 -2.635 0.206 CAJ 4KG 10 4KG CAK C10 C 0 1 N N R 6.857 8.131 -19.404 2.733 -1.930 0.336 CAK 4KG 11 4KG CAL C11 C 0 1 N N N 7.182 6.781 -19.947 1.874 -2.231 -0.893 CAL 4KG 12 4KG NAM N1 N 0 1 N N N 7.873 5.789 -19.075 0.579 -1.559 -0.760 NAM 4KG 13 4KG CAN C12 C 0 1 N N N 7.903 4.507 -19.524 -0.449 -2.198 -0.156 CAN 4KG 14 4KG OAO O2 O 0 1 N N N 7.376 4.181 -20.600 -0.321 -3.327 0.282 OAO 4KG 15 4KG CAP C13 C 0 1 N N N 8.467 6.096 -17.897 0.422 -0.292 -1.241 CAP 4KG 16 4KG NAQ N2 N 0 1 N N N 8.490 7.298 -17.392 1.495 0.317 -1.841 NAQ 4KG 17 4KG NAR N3 N 0 1 N N N 9.085 5.173 -17.167 -0.705 0.370 -1.158 NAR 4KG 18 4KG CAS C14 C 0 1 Y N N 9.142 3.893 -17.563 -1.803 -0.172 -0.579 CAS 4KG 19 4KG CAT C15 C 0 1 Y N N 9.792 2.934 -16.798 -3.003 0.533 -0.490 CAT 4KG 20 4KG CAU C16 C 0 1 Y N N 8.543 3.542 -18.757 -1.727 -1.481 -0.048 CAU 4KG 21 4KG CAV C17 C 0 1 Y N N 8.598 2.235 -19.192 -2.843 -2.058 0.559 CAV 4KG 22 4KG CAW C18 C 0 1 Y N N 9.229 1.288 -18.433 -4.011 -1.357 0.639 CAW 4KG 23 4KG CAX C19 C 0 1 Y N N 9.826 1.641 -17.257 -4.103 -0.063 0.113 CAX 4KG 24 4KG CAY C20 C 0 1 Y N N 10.402 0.612 -16.583 -5.382 0.681 0.211 CAY 4KG 25 4KG CAZ C21 C 0 1 Y N N 11.476 0.790 -15.755 -6.488 0.095 0.825 CAZ 4KG 26 4KG CBA C22 C 0 1 Y N N 11.996 -0.308 -15.106 -7.675 0.793 0.913 CBA 4KG 27 4KG CBB C23 C 0 1 Y N N 11.430 -1.552 -15.303 -7.769 2.071 0.394 CBB 4KG 28 4KG CBC C24 C 0 1 Y N N 10.357 -1.705 -16.141 -6.675 2.658 -0.216 CBC 4KG 29 4KG CBD C25 C 0 1 Y N N 9.837 -0.617 -16.782 -5.481 1.972 -0.305 CBD 4KG 30 4KG H1 H1 H 0 1 N N N 3.099 9.525 -18.257 6.026 1.143 2.421 H1 4KG 31 4KG H2 H2 H 0 1 N N N 1.811 10.522 -16.408 6.937 3.361 1.860 H2 4KG 32 4KG H3 H3 H 0 1 N N N 2.965 11.580 -14.517 6.300 4.456 -0.251 H3 4KG 33 4KG H4 H4 H 0 1 N N N 5.424 11.636 -14.425 4.749 3.334 -1.801 H4 4KG 34 4KG H5 H5 H 0 1 N N N 6.708 10.640 -16.267 3.836 1.117 -1.238 H5 4KG 35 4KG H6 H6 H 0 1 N N N 6.796 9.936 -18.286 4.299 -0.506 2.052 H6 4KG 36 4KG H7 H7 H 0 1 N N N 5.375 10.826 -20.031 5.444 -1.174 -0.717 H7 4KG 37 4KG H8 H8 H 0 1 N N N 4.188 9.492 -19.832 5.991 -1.765 0.887 H8 4KG 38 4KG H9 H9 H 0 1 N N N 5.560 8.172 -21.147 4.176 -3.151 -0.751 H9 4KG 39 4KG H10 H10 H 0 1 N N N 6.843 9.429 -21.147 4.250 -3.333 1.030 H10 4KG 40 4KG H11 H11 H 0 1 N N N 7.768 8.669 -19.104 2.226 -2.271 1.238 H11 4KG 41 4KG H12 H12 H 0 1 N N N 6.232 6.325 -20.261 2.380 -1.870 -1.788 H12 4KG 42 4KG H13 H13 H 0 1 N N N 7.823 6.935 -20.827 1.718 -3.307 -0.973 H13 4KG 43 4KG H14 H14 H 0 1 N N N 8.949 7.465 -16.520 2.341 -0.153 -1.915 H14 4KG 44 4KG H15 H15 H 0 1 N N N 8.048 8.053 -17.877 1.409 1.218 -2.191 H15 4KG 45 4KG H16 H16 H 0 1 N N N 10.261 3.200 -15.862 -3.077 1.535 -0.886 H16 4KG 46 4KG H17 H17 H 0 1 N N N 8.143 1.959 -20.132 -2.783 -3.058 0.963 H17 4KG 47 4KG H18 H18 H 0 1 N N N 9.255 0.260 -18.764 -4.873 -1.806 1.109 H18 4KG 48 4KG H19 H19 H 0 1 N N N 11.907 1.770 -15.613 -6.415 -0.904 1.229 H19 4KG 49 4KG H20 H20 H 0 1 N N N 12.843 -0.196 -14.446 -8.532 0.339 1.388 H20 4KG 50 4KG H21 H21 H 0 1 N N N 11.837 -2.412 -14.792 -8.701 2.614 0.465 H21 4KG 51 4KG H22 H22 H 0 1 N N N 9.924 -2.682 -16.294 -6.755 3.657 -0.619 H22 4KG 52 4KG H23 H23 H 0 1 N N N 8.988 -0.726 -17.440 -4.626 2.433 -0.777 H23 4KG 53 # 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 4KG OAO CAN DOUB N N 1 4KG CAJ CAI SING N N 2 4KG CAJ CAK SING N N 3 4KG CAL CAK SING N N 4 4KG CAL NAM SING N N 5 4KG CAI CAG SING N N 6 4KG CAN NAM SING N N 7 4KG CAN CAU SING N N 8 4KG CAK OAH SING N N 9 4KG CAV CAU DOUB Y N 10 4KG CAV CAW SING Y N 11 4KG NAM CAP SING N N 12 4KG CAU CAS SING Y N 13 4KG CAW CAX DOUB Y N 14 4KG OAH CAG SING N N 15 4KG CAG CAF SING N N 16 4KG CAP NAQ SING N N 17 4KG CAP NAR DOUB N N 18 4KG CAS NAR SING N N 19 4KG CAS CAT DOUB Y N 20 4KG CAA CAF DOUB Y N 21 4KG CAA CAB SING Y N 22 4KG CAF CAE SING Y N 23 4KG CAX CAT SING Y N 24 4KG CAX CAY SING N N 25 4KG CBD CAY DOUB Y N 26 4KG CBD CBC SING Y N 27 4KG CAY CAZ SING Y N 28 4KG CAB CAC DOUB Y N 29 4KG CAE CAD DOUB Y N 30 4KG CBC CBB DOUB Y N 31 4KG CAZ CBA DOUB Y N 32 4KG CAC CAD SING Y N 33 4KG CBB CBA SING Y N 34 4KG CAA H1 SING N N 35 4KG CAB H2 SING N N 36 4KG CAC H3 SING N N 37 4KG CAD H4 SING N N 38 4KG CAE H5 SING N N 39 4KG CAG H6 SING N N 40 4KG CAI H7 SING N N 41 4KG CAI H8 SING N N 42 4KG CAJ H9 SING N N 43 4KG CAJ H10 SING N N 44 4KG CAK H11 SING N N 45 4KG CAL H12 SING N N 46 4KG CAL H13 SING N N 47 4KG NAQ H14 SING N N 48 4KG NAQ H15 SING N N 49 4KG CAT H16 SING N N 50 4KG CAV H17 SING N N 51 4KG CAW H18 SING N N 52 4KG CAZ H19 SING N N 53 4KG CBA H20 SING N N 54 4KG CBB H21 SING N N 55 4KG CBC H22 SING N N 56 4KG CBD H23 SING N N 57 # 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 4KG SMILES ACDLabs 12.01 "c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5" 4KG InChI InChI 1.03 "InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1" 4KG InChIKey InChI 1.03 ZFQQCJCOZGMLDR-OFNKIYASSA-N 4KG SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3)c4ccccc4)c5ccccc5" 4KG SMILES CACTVS 3.385 "NC1=Nc2cc(ccc2C(=O)N1C[CH]3CC[CH](O3)c4ccccc4)c5ccccc5" 4KG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)C[C@H]4CC[C@H](O4)c5ccccc5)N" 4KG SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)CC4CCC(O4)c5ccccc5)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 4KG "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one" 4KG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-7-phenyl-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KG "Create component" 2015-03-28 EBI 4KG "Initial release" 2016-01-13 RCSB #