data_43K # _chem_comp.id 43K _chem_comp.name "(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H15 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 2015-01-26 _chem_comp.pdbx_modified_date 2015-01-30 _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 443.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 43K _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 4XKX _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 43K C28 C1 C 0 1 Y N N 64.353 51.210 10.703 -5.854 -0.698 -0.428 C28 43K 1 43K C29 C2 C 0 1 Y N N 63.092 51.492 11.237 -7.039 -0.030 -0.673 C29 43K 2 43K F33 F1 F 0 1 N N N 62.018 50.969 10.636 -8.185 -0.732 -0.812 F33 43K 3 43K N30 N1 N 0 1 Y N N 62.920 52.264 12.323 -7.066 1.287 -0.773 N30 43K 4 43K C31 C3 C 0 1 Y N N 63.977 52.801 12.934 -5.976 2.020 -0.645 C31 43K 5 43K C32 C4 C 0 1 Y N N 65.271 52.563 12.442 -4.752 1.433 -0.399 C32 43K 6 43K C15 C5 C 0 1 Y N N 65.489 51.762 11.307 -4.677 0.041 -0.286 C15 43K 7 43K C12 C6 C 0 1 Y N N 66.799 51.516 10.828 -3.382 -0.633 -0.023 C12 43K 8 43K C14 C7 C 0 1 Y N N 67.099 50.512 9.884 -2.223 0.129 0.120 C14 43K 9 43K N11 N2 N 0 1 Y N N 67.819 52.267 11.309 -3.337 -1.955 0.080 N11 43K 10 43K C10 C8 C 0 1 Y N N 69.071 52.066 10.932 -2.211 -2.594 0.315 C10 43K 11 43K C9 C9 C 0 1 Y N N 69.410 51.104 10.005 -1.016 -1.900 0.465 C9 43K 12 43K O8 O1 O 0 1 N N N 70.716 50.992 9.697 0.132 -2.571 0.710 O8 43K 13 43K C13 C10 C 0 1 Y N N 68.410 50.296 9.451 -1.023 -0.513 0.365 C13 43K 14 43K C21 C11 C 0 1 N N S 68.745 49.213 8.415 0.243 0.269 0.517 C21 43K 15 43K C16 C12 C 0 1 N N N 68.336 47.821 8.888 0.294 1.416 -0.514 C16 43K 16 43K O17 O2 O 0 1 N N N 67.489 47.266 7.831 -0.218 2.518 0.265 O17 43K 17 43K C18 C13 C 0 1 N N N 67.199 48.299 6.976 0.005 2.241 1.566 C18 43K 18 43K N19 N3 N 0 1 N N N 67.880 49.412 7.229 0.267 0.989 1.798 N19 43K 19 43K N20 N4 N 0 1 N N N 66.304 48.168 6.003 -0.040 3.193 2.554 N20 43K 20 43K C5 C14 C 0 1 Y N N 70.242 49.246 8.052 1.451 -0.609 0.376 C5 43K 21 43K C6 C15 C 0 1 Y N N 70.746 48.389 7.072 2.686 -0.037 0.140 C6 43K 22 43K C4 C16 C 0 1 Y N N 71.120 50.115 8.729 1.333 -1.990 0.475 C4 43K 23 43K C3 C17 C 0 1 Y N N 72.466 50.121 8.417 2.461 -2.793 0.340 C3 43K 24 43K C2 C18 C 0 1 Y N N 72.954 49.265 7.434 3.696 -2.227 0.109 C2 43K 25 43K C1 C19 C 0 1 Y N N 72.102 48.397 6.759 3.815 -0.841 0.005 C1 43K 26 43K C7 C20 C 0 1 Y N N 72.621 47.543 5.781 5.141 -0.226 -0.248 C7 43K 27 43K C22 C21 C 0 1 Y N N 73.640 46.649 6.122 6.247 -0.579 0.528 C22 43K 28 43K C23 C22 C 0 1 Y N N 74.138 45.800 5.146 7.463 0.024 0.252 C23 43K 29 43K C24 C23 C 0 1 Y N N 73.617 45.851 3.856 7.544 0.947 -0.774 C24 43K 30 43K N25 N5 N 0 1 Y N N 72.642 46.692 3.552 6.483 1.261 -1.492 N25 43K 31 43K C26 C24 C 0 1 Y N N 72.146 47.537 4.461 5.305 0.710 -1.271 C26 43K 32 43K F27 F2 F 0 1 N N N 71.179 48.382 4.068 4.246 1.063 -2.032 F27 43K 33 43K H1 H1 H 0 1 N N N 64.450 50.574 9.835 -5.839 -1.775 -0.343 H1 43K 34 43K H2 H2 H 0 1 N N N 63.838 53.420 13.808 -6.043 3.094 -0.734 H2 43K 35 43K H3 H3 H 0 1 N N N 66.117 53.005 12.947 -3.865 2.039 -0.296 H3 43K 36 43K H4 H4 H 0 1 N N N 66.302 49.900 9.489 -2.262 1.206 0.041 H4 43K 37 43K H5 H5 H 0 1 N N N 69.852 52.675 11.364 -2.215 -3.671 0.393 H5 43K 38 43K H6 H6 H 0 1 N N N 67.774 47.888 9.832 1.317 1.607 -0.838 H6 43K 39 43K H7 H7 H 0 1 N N N 69.226 47.191 9.035 -0.351 1.205 -1.367 H7 43K 40 43K H8 H8 H 0 1 N N N 66.104 48.940 5.400 0.129 2.944 3.476 H8 43K 41 43K H9 H9 H 0 1 N N N 65.830 47.297 5.873 -0.240 4.116 2.330 H9 43K 42 43K H10 H10 H 0 1 N N N 70.080 47.716 6.554 2.777 1.036 0.060 H10 43K 43 43K H11 H11 H 0 1 N N N 73.138 50.789 8.935 2.369 -3.867 0.418 H11 43K 44 43K H12 H12 H 0 1 N N N 74.007 49.275 7.192 4.568 -2.855 0.005 H12 43K 45 43K H13 H13 H 0 1 N N N 74.032 46.620 7.128 6.157 -1.303 1.325 H13 43K 46 43K H14 H14 H 0 1 N N N 74.927 45.102 5.385 8.339 -0.225 0.832 H14 43K 47 43K H15 H15 H 0 1 N N N 74.014 45.196 3.094 8.491 1.418 -0.991 H15 43K 48 # 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 43K N25 C24 DOUB Y N 1 43K N25 C26 SING Y N 2 43K C24 C23 SING Y N 3 43K F27 C26 SING N N 4 43K C26 C7 DOUB Y N 5 43K C23 C22 DOUB Y N 6 43K C7 C22 SING Y N 7 43K C7 C1 SING N N 8 43K N20 C18 SING N N 9 43K C1 C6 DOUB Y N 10 43K C1 C2 SING Y N 11 43K C18 N19 DOUB N N 12 43K C18 O17 SING N N 13 43K C6 C5 SING Y N 14 43K N19 C21 SING N N 15 43K C2 C3 DOUB Y N 16 43K O17 C16 SING N N 17 43K C5 C21 SING N N 18 43K C5 C4 DOUB Y N 19 43K C21 C16 SING N N 20 43K C21 C13 SING N N 21 43K C3 C4 SING Y N 22 43K C4 O8 SING N N 23 43K C13 C14 DOUB Y N 24 43K C13 C9 SING Y N 25 43K O8 C9 SING N N 26 43K C14 C12 SING Y N 27 43K C9 C10 DOUB Y N 28 43K F33 C29 SING N N 29 43K C28 C29 DOUB Y N 30 43K C28 C15 SING Y N 31 43K C12 C15 SING N N 32 43K C12 N11 DOUB Y N 33 43K C10 N11 SING Y N 34 43K C29 N30 SING Y N 35 43K C15 C32 DOUB Y N 36 43K N30 C31 DOUB Y N 37 43K C32 C31 SING Y N 38 43K C28 H1 SING N N 39 43K C31 H2 SING N N 40 43K C32 H3 SING N N 41 43K C14 H4 SING N N 42 43K C10 H5 SING N N 43 43K C16 H6 SING N N 44 43K C16 H7 SING N N 45 43K N20 H8 SING N N 46 43K N20 H9 SING N N 47 43K C6 H10 SING N N 48 43K C3 H11 SING N N 49 43K C2 H12 SING N N 50 43K C22 H13 SING N N 51 43K C23 H14 SING N N 52 43K C24 H15 SING N N 53 # 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 43K SMILES ACDLabs 12.01 "Fc1nccc(c1)c6ncc5Oc3ccc(c2cccnc2F)cc3C4(N=C(OC4)N)c5c6" 43K InChI InChI 1.03 "InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1" 43K InChIKey InChI 1.03 LEFDLEYZSDTVMO-DEOSSOPVSA-N 43K SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F" 43K SMILES CACTVS 3.385 "NC1=N[C]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F" 43K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6)F" 43K SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6)F" # 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 43K "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine" 43K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4S)-7'-(2-fluoranylpyridin-3-yl)-3'-(2-fluoranylpyridin-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-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 43K "Create component" 2015-01-26 RCSB 43K "Initial release" 2015-02-04 RCSB #