data_KCA # _chem_comp.id KCA _chem_comp.name "methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-19 _chem_comp.pdbx_modified_date 2019-01-25 _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 397.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KCA _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 6N4B _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 KCA N N1 N 0 1 N N N 89.326 131.088 121.745 -2.166 0.085 0.003 N KCA 1 KCA CA C1 C 0 1 N N S 88.132 131.513 122.469 -3.551 0.260 -0.440 CA KCA 2 KCA C C2 C 0 1 N N N 88.285 132.975 122.746 -3.910 1.723 -0.403 C KCA 3 KCA O O1 O 0 1 N N N 87.302 133.707 122.706 -3.092 2.536 -0.044 O KCA 4 KCA CB C3 C 0 1 N N N 88.070 130.860 123.807 -4.485 -0.518 0.490 CB KCA 5 KCA CG1 C4 C 0 1 N N N 86.946 131.520 124.585 -5.932 -0.335 0.027 CG1 KCA 6 KCA CG2 C5 C 0 1 N N N 87.839 129.372 123.671 -4.122 -2.003 0.453 CG2 KCA 7 KCA CAB C6 C 0 1 N N N 89.492 131.536 120.502 -1.458 -0.988 -0.403 CAB KCA 8 KCA CAG C7 C 0 1 N N N 89.637 134.765 123.319 -5.413 3.547 -0.710 CAG KCA 9 KCA CAL C8 C 0 1 N N N 89.405 131.089 124.484 -4.337 0.009 1.919 CAL KCA 10 KCA CAM C9 C 0 1 Y N N 90.577 131.137 119.873 -0.064 -1.163 0.042 CAM KCA 11 KCA CAP C10 C 0 1 N N N 93.729 129.599 119.500 2.803 -0.107 1.870 CAP KCA 12 KCA CAQ C11 C 0 1 Y N N 94.714 130.483 119.884 3.590 0.863 1.026 CAQ KCA 13 KCA CAR C12 C 0 1 Y N N 94.514 131.855 119.849 4.744 0.447 0.390 CAR KCA 14 KCA CAS C13 C 0 1 Y N N 95.509 132.719 120.243 5.466 1.335 -0.385 CAS KCA 15 KCA CAT C14 C 0 1 Y N N 96.704 132.189 120.663 5.032 2.643 -0.523 CAT KCA 16 KCA CAV C15 C 0 1 Y N N 96.918 130.830 120.702 3.876 3.059 0.115 CAV KCA 17 KCA CAW C16 C 0 1 Y N N 95.917 129.965 120.315 3.153 2.167 0.884 CAW KCA 18 KCA CAX C17 C 0 1 Y N N 92.023 130.874 118.355 2.041 -1.960 0.361 CAX KCA 19 KCA CAY C18 C 0 1 Y N N 90.853 131.421 118.620 0.841 -2.265 -0.311 CAY KCA 20 KCA CAZ C19 C 0 1 Y N N 90.169 132.062 117.699 0.748 -3.414 -1.090 CAZ KCA 21 KCA CBA C20 C 0 1 Y N N 90.695 132.190 116.432 1.828 -4.246 -1.199 CBA KCA 22 KCA CBB C21 C 0 1 Y N N 91.924 131.628 116.156 3.014 -3.953 -0.539 CBB KCA 23 KCA CBC C22 C 0 1 Y N N 92.579 130.957 117.165 3.127 -2.820 0.236 CBC KCA 24 KCA FAU F1 F 0 1 N N N 97.490 132.852 120.972 5.737 3.512 -1.279 FAU KCA 25 KCA NAN N2 N 0 1 Y N N 91.560 130.459 120.418 0.618 -0.361 0.831 NAN KCA 26 KCA NAO N3 N 0 1 Y N N 92.450 130.286 119.449 1.812 -0.789 1.034 NAO KCA 27 KCA OAA O2 O 0 1 N N N 88.729 132.332 119.970 -1.970 -1.811 -1.138 OAA KCA 28 KCA OAF O3 O 0 1 N N N 89.552 133.367 123.040 -5.138 2.122 -0.770 OAF KCA 29 KCA H1 H1 H 0 1 N N N 89.998 130.480 122.169 -1.756 0.744 0.586 H1 KCA 30 KCA H2 H2 H 0 1 N N N 87.218 131.316 121.890 -3.657 -0.115 -1.458 H2 KCA 31 KCA H3 H3 H 0 1 N N N 86.871 131.061 125.582 -6.038 -0.710 -0.991 H3 KCA 32 KCA H4 H4 H 0 1 N N N 87.155 132.595 124.691 -6.598 -0.889 0.689 H4 KCA 33 KCA H5 H5 H 0 1 N N N 85.997 131.383 124.046 -6.192 0.723 0.053 H5 KCA 34 KCA H6 H6 H 0 1 N N N 87.797 128.914 124.670 -3.091 -2.133 0.782 H6 KCA 35 KCA H7 H7 H 0 1 N N N 86.888 129.195 123.147 -4.787 -2.557 1.115 H7 KCA 36 KCA H8 H8 H 0 1 N N N 88.663 128.924 123.097 -4.227 -2.378 -0.565 H8 KCA 37 KCA H9 H9 H 0 1 N N N 90.679 135.031 123.550 -6.438 3.733 -1.032 H9 KCA 38 KCA H10 H10 H 0 1 N N N 89.299 135.335 122.441 -5.284 3.899 0.313 H10 KCA 39 KCA H11 H11 H 0 1 N N N 88.998 135.006 124.181 -4.724 4.078 -1.367 H11 KCA 40 KCA H12 H12 H 0 1 N N N 89.398 130.619 125.479 -4.596 1.067 1.945 H12 KCA 41 KCA H13 H13 H 0 1 N N N 90.206 130.645 123.875 -5.003 -0.545 2.581 H13 KCA 42 KCA H14 H14 H 0 1 N N N 89.582 132.170 124.590 -3.306 -0.121 2.248 H14 KCA 43 KCA H15 H15 H 0 1 N N N 93.673 128.775 120.227 3.480 -0.843 2.304 H15 KCA 44 KCA H16 H16 H 0 1 N N N 93.967 129.195 118.505 2.295 0.435 2.668 H16 KCA 45 KCA H17 H17 H 0 1 N N N 93.568 132.249 119.509 5.082 -0.573 0.498 H17 KCA 46 KCA H18 H18 H 0 1 N N N 95.354 133.788 120.223 6.368 1.010 -0.881 H18 KCA 47 KCA H19 H19 H 0 1 N N N 97.869 130.442 121.035 3.537 4.078 0.008 H19 KCA 48 KCA H20 H20 H 0 1 N N N 96.073 128.897 120.349 2.248 2.490 1.378 H20 KCA 49 KCA H21 H21 H 0 1 N N N 89.203 132.485 117.933 -0.172 -3.648 -1.605 H21 KCA 50 KCA H22 H22 H 0 1 N N N 90.152 132.723 115.665 1.757 -5.139 -1.803 H22 KCA 51 KCA H23 H23 H 0 1 N N N 92.362 131.712 115.172 3.858 -4.620 -0.636 H23 KCA 52 KCA H24 H24 H 0 1 N N N 93.541 130.503 116.981 4.054 -2.601 0.745 H24 KCA 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 KCA CBB CBA DOUB Y N 1 KCA CBB CBC SING Y N 2 KCA CBA CAZ SING Y N 3 KCA CBC CAX DOUB Y N 4 KCA CAZ CAY DOUB Y N 5 KCA CAX CAY SING Y N 6 KCA CAX NAO SING Y N 7 KCA CAY CAM SING Y N 8 KCA NAO CAP SING N N 9 KCA NAO NAN SING Y N 10 KCA CAP CAQ SING N N 11 KCA CAR CAQ DOUB Y N 12 KCA CAR CAS SING Y N 13 KCA CAM NAN DOUB Y N 14 KCA CAM CAB SING N N 15 KCA CAQ CAW SING Y N 16 KCA OAA CAB DOUB N N 17 KCA CAS CAT DOUB Y N 18 KCA CAW CAV DOUB Y N 19 KCA CAB N SING N N 20 KCA CAT CAV SING Y N 21 KCA CAT FAU SING N N 22 KCA N CA SING N N 23 KCA CA C SING N N 24 KCA CA CB SING N N 25 KCA O C DOUB N N 26 KCA C OAF SING N N 27 KCA OAF CAG SING N N 28 KCA CG2 CB SING N N 29 KCA CB CAL SING N N 30 KCA CB CG1 SING N N 31 KCA N H1 SING N N 32 KCA CA H2 SING N N 33 KCA CG1 H3 SING N N 34 KCA CG1 H4 SING N N 35 KCA CG1 H5 SING N N 36 KCA CG2 H6 SING N N 37 KCA CG2 H7 SING N N 38 KCA CG2 H8 SING N N 39 KCA CAG H9 SING N N 40 KCA CAG H10 SING N N 41 KCA CAG H11 SING N N 42 KCA CAL H12 SING N N 43 KCA CAL H13 SING N N 44 KCA CAL H14 SING N N 45 KCA CAP H15 SING N N 46 KCA CAP H16 SING N N 47 KCA CAR H17 SING N N 48 KCA CAS H18 SING N N 49 KCA CAV H19 SING N N 50 KCA CAW H20 SING N N 51 KCA CAZ H21 SING N N 52 KCA CBA H22 SING N N 53 KCA CBB H23 SING N N 54 KCA CBC H24 SING N N 55 # 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 KCA SMILES ACDLabs 12.01 "N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O" KCA InChI InChI 1.03 "InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1" KCA InChIKey InChI 1.03 RFCDVEHNYDVCMU-LJQANCHMSA-N KCA SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C" KCA SMILES CACTVS 3.385 "COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C" KCA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F" KCA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)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 KCA "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate" KCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{S})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KCA "Create component" 2018-11-19 RCSB KCA "Initial release" 2019-01-30 RCSB #