data_YKC # _chem_comp.id YKC _chem_comp.name "N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C25 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-26 _chem_comp.pdbx_modified_date 2011-10-14 _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 403.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YKC _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 2YKC _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 YKC C1 C1 C 0 1 Y N N 8.045 10.240 23.443 0.974 -3.042 -0.602 C1 YKC 1 YKC C2 C2 C 0 1 Y N N 6.849 9.626 22.902 -0.329 -3.332 -0.969 C2 YKC 2 YKC C3 C3 C 0 1 Y N N 5.607 10.299 23.111 -1.229 -2.308 -1.200 C3 YKC 3 YKC C4 C4 C 0 1 Y N N 8.057 11.506 24.196 1.382 -1.732 -0.464 C4 YKC 4 YKC C5 C5 C 0 1 Y N N 6.796 12.187 24.380 0.478 -0.692 -0.695 C5 YKC 5 YKC C6 C6 C 0 1 Y N N 5.564 11.527 23.795 -0.831 -0.995 -1.065 C6 YKC 6 YKC C7 C7 C 0 1 N N R 4.430 12.413 24.119 -1.565 0.311 -1.244 C7 YKC 7 YKC C8 C8 C 0 1 Y N N 6.368 13.369 25.049 0.642 0.779 -0.623 C8 YKC 8 YKC C9 C9 C 0 1 Y N N 4.971 13.521 24.887 -0.561 1.398 -0.944 C9 YKC 9 YKC C10 C10 C 0 1 Y N N 4.260 14.653 25.494 -0.659 2.773 -0.945 C10 YKC 10 YKC C11 C11 C 0 1 Y N N 4.987 15.606 26.272 0.440 3.554 -0.625 C11 YKC 11 YKC C12 C12 C 0 1 Y N N 6.399 15.444 26.437 1.644 2.961 -0.303 C12 YKC 12 YKC C13 C13 C 0 1 Y N N 7.092 14.347 25.828 1.760 1.572 -0.298 C13 YKC 13 YKC C14 C14 C 0 1 Y N N 8.544 14.343 26.051 3.047 0.935 0.048 C14 YKC 14 YKC N15 N15 N 0 1 Y N N 9.494 14.155 25.123 3.179 -0.233 0.632 N15 YKC 15 YKC N16 N16 N 0 1 Y N N 9.059 14.515 27.311 4.282 1.472 -0.198 N16 YKC 16 YKC C17 C17 C 0 1 Y N N 10.392 14.502 27.163 5.216 0.572 0.274 C17 YKC 17 YKC C18 C18 C 0 1 Y N N 10.694 14.278 25.756 4.483 -0.511 0.800 C18 YKC 18 YKC C19 C19 C 0 1 Y N N 12.015 14.215 25.285 5.196 -1.585 1.350 C19 YKC 19 YKC C20 C20 C 0 1 Y N N 12.996 14.432 26.247 6.562 -1.535 1.356 C20 YKC 20 YKC N21 N21 N 0 1 Y N N 12.727 14.615 27.608 7.217 -0.500 0.857 N21 YKC 21 YKC C22 C22 C 0 1 Y N N 11.429 14.657 28.062 6.600 0.534 0.320 C22 YKC 22 YKC N23 N23 N 0 1 N N N 3.248 11.920 24.762 -2.689 0.391 -0.307 N23 YKC 23 YKC C24 C24 C 0 1 N N N 2.108 11.665 24.031 -3.883 -0.137 -0.642 C24 YKC 24 YKC C25 C25 C 0 1 Y N N 0.896 11.228 24.789 -5.020 -0.056 0.305 C25 YKC 25 YKC O26 O26 O 0 1 N N N 2.101 11.823 22.807 -4.028 -0.678 -1.720 O26 YKC 26 YKC C27 C27 C 0 1 Y N N -0.395 11.665 24.214 -6.267 -0.597 -0.022 C27 YKC 27 YKC C28 C28 C 0 1 Y N N -1.565 11.329 24.943 -7.299 -0.500 0.891 C28 YKC 28 YKC C40 C40 C 0 1 Y N N 0.993 10.520 26.047 -4.873 0.557 1.553 C40 YKC 29 YKC N30 N30 N 0 1 Y N N -1.459 10.608 26.156 -7.120 0.091 2.055 N30 YKC 30 YKC C60 C60 C 0 1 Y N N -0.236 10.191 26.738 -5.959 0.609 2.405 C60 YKC 31 YKC H1 H1 H 0 1 N N N 8.988 9.737 23.284 1.672 -3.845 -0.418 H1 YKC 32 YKC H2 H2 H 0 1 N N N 6.895 8.693 22.360 -0.642 -4.360 -1.075 H2 YKC 33 YKC H4 H4 H 0 1 N N N 8.975 11.910 24.596 2.399 -1.510 -0.177 H4 YKC 34 YKC H3 H3 H 0 1 N N N 4.692 9.861 22.740 -2.245 -2.536 -1.487 H3 YKC 35 YKC H7 H7 H 0 1 N N N 4.016 12.651 23.128 -1.923 0.403 -2.269 H7 YKC 36 YKC H23 H23 H 0 1 N N N 3.250 11.760 25.749 -2.574 0.823 0.554 H23 YKC 37 YKC H10 H10 H 0 1 N N N 3.195 14.765 25.354 -1.597 3.245 -1.196 H10 YKC 38 YKC H11 H11 H 0 1 N N N 4.476 16.440 26.731 0.355 4.630 -0.629 H11 YKC 39 YKC H12 H12 H 0 1 N N N 6.951 16.159 27.029 2.497 3.574 -0.055 H12 YKC 40 YKC H16 H16 H 0 1 N N N 8.547 14.627 28.163 4.465 2.324 -0.623 H16 YKC 41 YKC H22 H22 H 0 1 N N N 11.223 14.810 29.111 7.175 1.355 -0.081 H22 YKC 42 YKC H19 H19 H 0 1 N N N 12.252 14.013 24.251 4.676 -2.437 1.763 H19 YKC 43 YKC H20 H20 H 0 1 N N N 14.026 14.461 25.924 7.118 -2.358 1.779 H20 YKC 44 YKC H27 H27 H 0 1 N N N -0.445 12.213 23.285 -6.421 -1.082 -0.974 H27 YKC 45 YKC H40 H40 H 0 1 N N N 1.953 10.245 26.458 -3.925 0.983 1.847 H40 YKC 46 YKC H28 H28 H 0 1 N N N -2.536 11.623 24.572 -8.267 -0.915 0.647 H28 YKC 47 YKC H60 H60 H 0 1 N N N -0.221 9.644 27.669 -5.856 1.080 3.372 H60 YKC 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 YKC C1 C2 SING Y N 1 YKC C1 C4 DOUB Y N 2 YKC C2 C3 DOUB Y N 3 YKC C3 C6 SING Y N 4 YKC C4 C5 SING Y N 5 YKC C5 C6 DOUB Y N 6 YKC C5 C8 SING Y N 7 YKC C6 C7 SING N N 8 YKC C7 C9 SING N N 9 YKC C7 N23 SING N N 10 YKC C8 C9 SING Y N 11 YKC C8 C13 DOUB Y N 12 YKC C9 C10 DOUB Y N 13 YKC C10 C11 SING Y N 14 YKC C11 C12 DOUB Y N 15 YKC C12 C13 SING Y N 16 YKC C13 C14 SING Y N 17 YKC C14 N15 DOUB Y N 18 YKC C14 N16 SING Y N 19 YKC N15 C18 SING Y N 20 YKC N16 C17 SING Y N 21 YKC C17 C18 SING Y N 22 YKC C17 C22 DOUB Y N 23 YKC C18 C19 DOUB Y N 24 YKC C19 C20 SING Y N 25 YKC C20 N21 DOUB Y N 26 YKC N21 C22 SING Y N 27 YKC N23 C24 SING N N 28 YKC C24 C25 SING N N 29 YKC C24 O26 DOUB N N 30 YKC C25 C27 DOUB Y N 31 YKC C25 C40 SING Y N 32 YKC C27 C28 SING Y N 33 YKC C28 N30 DOUB Y N 34 YKC C40 C60 DOUB Y N 35 YKC N30 C60 SING Y N 36 YKC C1 H1 SING N N 37 YKC C2 H2 SING N N 38 YKC C4 H4 SING N N 39 YKC C3 H3 SING N N 40 YKC C7 H7 SING N N 41 YKC N23 H23 SING N N 42 YKC C10 H10 SING N N 43 YKC C11 H11 SING N N 44 YKC C12 H12 SING N N 45 YKC N16 H16 SING N N 46 YKC C22 H22 SING N N 47 YKC C19 H19 SING N N 48 YKC C20 H20 SING N N 49 YKC C27 H27 SING N N 50 YKC C40 H40 SING N N 51 YKC C28 H28 SING N N 52 YKC C60 H60 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 YKC SMILES ACDLabs 12.01 "O=C(c1ccncc1)NC6c2ccccc2c5c6cccc5c4nc3ccncc3n4" YKC SMILES_CANONICAL CACTVS 3.370 "O=C(N[C@@H]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6" YKC SMILES CACTVS 3.370 "O=C(N[CH]1c2ccccc2c3c1cccc3c4[nH]c5cnccc5n4)c6ccncc6" YKC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)-c3c(cccc3[C@@H]2NC(=O)c4ccncc4)c5[nH]c6cnccc6n5" YKC SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)-c3c(cccc3C2NC(=O)c4ccncc4)c5[nH]c6cnccc6n5" YKC InChI InChI 1.03 "InChI=1S/C25H17N5O/c31-25(15-8-11-26-12-9-15)30-23-17-5-2-1-4-16(17)22-18(23)6-3-7-19(22)24-28-20-10-13-27-14-21(20)29-24/h1-14,23H,(H,28,29)(H,30,31)/t23-/m1/s1" YKC InChIKey InChI 1.03 NEEVLWIWDHBTEB-HSZRJFAPSA-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 YKC "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]pyridine-4-carboxamide" YKC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(9R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-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 YKC "Create component" 2011-05-26 EBI YKC "Modify aromatic_flag" 2011-06-04 RCSB YKC "Modify descriptor" 2011-06-04 RCSB #