data_21E # _chem_comp.id 21E _chem_comp.name "5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-15 _chem_comp.pdbx_modified_date 2013-09-27 _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 309.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21E _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 4M84 _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 21E CAI CAI C 0 1 Y N N 17.457 16.275 62.932 -1.307 -1.898 -0.523 CAI 21E 1 21E CAL CAL C 0 1 Y N N 16.147 16.406 63.379 -2.634 -2.205 -0.569 CAL 21E 2 21E CAT CAT C 0 1 Y N N 15.714 15.626 64.437 -3.562 -1.216 -0.189 CAT 21E 3 21E CAJ CAJ C 0 1 Y N N 14.416 15.715 64.916 -4.943 -1.465 -0.213 CAJ 21E 4 21E CAG CAG C 0 1 Y N N 14.025 14.929 65.988 -5.812 -0.485 0.162 CAG 21E 5 21E CAH CAH C 0 1 Y N N 14.902 14.032 66.582 -5.348 0.764 0.568 CAH 21E 6 21E CAK CAK C 0 1 Y N N 16.200 13.938 66.109 -4.016 1.041 0.604 CAK 21E 7 21E CAU CAU C 0 1 Y N N 16.614 14.740 65.039 -3.088 0.054 0.225 CAU 21E 8 21E NAM NAM N 0 1 Y N N 17.876 14.651 64.573 -1.775 0.300 0.251 NAM 21E 9 21E CAQ CAQ C 0 1 Y N N 18.328 15.367 63.537 -0.900 -0.621 -0.103 CAQ 21E 10 21E CAR CAR C 0 1 Y N N 19.611 15.256 63.132 0.546 -0.301 -0.058 CAR 21E 11 21E NAN NAN N 0 1 Y N N 20.314 16.354 62.779 1.531 -1.159 0.077 NAN 21E 12 21E NAV NAV N 0 1 Y N N 21.483 16.037 62.447 2.748 -0.473 0.075 NAV 21E 13 21E CAW CAW C 0 1 N N N 22.537 17.059 62.013 4.067 -1.095 0.209 CAW 21E 14 21E CAB CAB C 0 1 N N N 23.347 16.537 60.806 3.905 -2.610 0.345 CAB 21E 15 21E CAC CAC C 0 1 N N N 21.916 18.427 61.637 4.908 -0.780 -1.030 CAC 21E 16 21E CAA CAA C 0 1 N N N 23.473 17.290 63.206 4.767 -0.544 1.454 CAA 21E 17 21E CAP CAP C 0 1 Y N N 21.600 14.693 62.595 2.523 0.849 -0.064 CAP 21E 18 21E NAE NAE N 0 1 N N N 22.730 14.023 62.329 3.484 1.839 -0.109 NAE 21E 19 21E CAS CAS C 0 1 Y N N 20.432 14.181 63.021 1.148 1.034 -0.161 CAS 21E 20 21E CAO CAO C 0 1 N N N 20.263 12.843 63.241 0.440 2.308 -0.323 CAO 21E 21 21E OAF OAF O 0 1 N N N 21.166 12.041 62.993 0.206 2.737 -1.438 OAF 21E 22 21E NAD NAD N 0 1 N N N 19.102 12.389 63.725 0.047 3.004 0.762 NAD 21E 23 21E H1 H1 H 0 1 N N N 17.804 16.882 62.109 -0.570 -2.636 -0.803 H1 21E 24 21E H2 H2 H 0 1 N N N 15.476 17.108 62.906 -2.965 -3.182 -0.890 H2 21E 25 21E H3 H3 H 0 1 N N N 13.713 16.394 64.456 -5.315 -2.430 -0.527 H3 21E 26 21E H4 H4 H 0 1 N N N 13.018 15.016 66.369 -6.874 -0.679 0.143 H4 21E 27 21E H5 H5 H 0 1 N N N 14.575 13.414 67.405 -6.057 1.525 0.860 H5 21E 28 21E H6 H6 H 0 1 N N N 16.893 13.246 66.565 -3.673 2.014 0.921 H6 21E 29 21E H7 H7 H 0 1 N N N 23.795 15.564 61.058 3.407 -3.003 -0.542 H7 21E 30 21E H8 H8 H 0 1 N N N 22.679 16.420 59.940 4.887 -3.073 0.445 H8 21E 31 21E H9 H9 H 0 1 N N N 24.143 17.255 60.561 3.306 -2.834 1.227 H9 21E 32 21E H10 H10 H 0 1 N N N 21.335 18.813 62.488 5.024 0.299 -1.126 H10 21E 33 21E H11 H11 H 0 1 N N N 22.718 19.138 61.389 5.890 -1.243 -0.929 H11 21E 34 21E H12 H12 H 0 1 N N N 21.254 18.302 60.767 4.410 -1.173 -1.916 H12 21E 35 21E H13 H13 H 0 1 N N N 22.891 17.662 64.063 4.168 -0.768 2.336 H13 21E 36 21E H14 H14 H 0 1 N N N 23.961 16.342 63.478 5.748 -1.007 1.554 H14 21E 37 21E H15 H15 H 0 1 N N N 24.238 18.032 62.933 4.882 0.536 1.357 H15 21E 38 21E H16 H16 H 0 1 N N N 22.590 13.049 62.507 4.423 1.607 -0.037 H16 21E 39 21E H17 H17 H 0 1 N N N 22.977 14.154 61.369 3.220 2.766 -0.212 H17 21E 40 21E H18 H18 H 0 1 N N N 18.974 11.410 63.882 0.234 2.663 1.651 H18 21E 41 21E H19 H19 H 0 1 N N N 18.361 13.029 63.930 -0.421 3.847 0.655 H19 21E 42 # 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 21E CAB CAW SING N N 1 21E CAC CAW SING N N 2 21E CAW NAV SING N N 3 21E CAW CAA SING N N 4 21E NAE CAP SING N N 5 21E NAV CAP SING Y N 6 21E NAV NAN SING Y N 7 21E CAP CAS DOUB Y N 8 21E NAN CAR DOUB Y N 9 21E CAI CAL DOUB Y N 10 21E CAI CAQ SING Y N 11 21E OAF CAO DOUB N N 12 21E CAS CAR SING Y N 13 21E CAS CAO SING N N 14 21E CAR CAQ SING N N 15 21E CAO NAD SING N N 16 21E CAL CAT SING Y N 17 21E CAQ NAM DOUB Y N 18 21E CAT CAJ DOUB Y N 19 21E CAT CAU SING Y N 20 21E NAM CAU SING Y N 21 21E CAJ CAG SING Y N 22 21E CAU CAK DOUB Y N 23 21E CAG CAH DOUB Y N 24 21E CAK CAH SING Y N 25 21E CAI H1 SING N N 26 21E CAL H2 SING N N 27 21E CAJ H3 SING N N 28 21E CAG H4 SING N N 29 21E CAH H5 SING N N 30 21E CAK H6 SING N N 31 21E CAB H7 SING N N 32 21E CAB H8 SING N N 33 21E CAB H9 SING N N 34 21E CAC H10 SING N N 35 21E CAC H11 SING N N 36 21E CAC H12 SING N N 37 21E CAA H13 SING N N 38 21E CAA H14 SING N N 39 21E CAA H15 SING N N 40 21E NAE H16 SING N N 41 21E NAE H17 SING N N 42 21E NAD H18 SING N N 43 21E NAD H19 SING N N 44 # 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 21E SMILES ACDLabs 12.01 "O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N" 21E InChI InChI 1.03 "InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)" 21E InChIKey InChI 1.03 YKVANMRHVMVLJX-UHFFFAOYSA-N 21E SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N" 21E SMILES CACTVS 3.385 "CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N" 21E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)N" 21E SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)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 21E "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide" 21E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-azanyl-1-tert-butyl-3-quinolin-2-yl-pyrazole-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 21E "Create component" 2013-08-15 RCSB 21E "Initial release" 2013-10-02 RCSB #