data_BBP # _chem_comp.id BBP _chem_comp.name "(5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Cl N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-27 _chem_comp.pdbx_modified_date 2025-11-20 _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 307.798 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBP _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 3HL8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BBP CL1 CL1 CL 0 0 N N N N N N 28.082 2.172 55.217 -6.201 -0.917 0.001 CL1 BBP 1 BBP C4 C4 C 0 1 Y N N N N N 29.691 2.531 55.860 -4.608 -0.227 -0.001 C4 BBP 2 BBP C3 C3 C 0 1 Y N N N N N 29.799 3.719 56.562 -4.449 1.153 0.002 C3 BBP 3 BBP C2 C2 C 0 1 Y N N N N N 31.001 4.073 57.141 -3.196 1.710 0.001 C2 BBP 4 BBP C5 C5 C 0 1 Y N N N N N 30.779 1.664 55.757 -3.502 -1.048 0.000 C5 BBP 5 BBP C6 C6 C 0 1 Y N N N N N 31.997 2.027 56.349 -2.222 -0.498 -0.001 C6 BBP 6 BBP S1 S1 S 0 1 Y N N N N N 33.418 1.081 56.274 -0.632 -1.258 0.000 S1 BBP 7 BBP C7 C7 C 0 1 Y N N N N N 32.097 3.233 57.041 -2.047 0.890 -0.004 C7 BBP 8 BBP N1 N1 N 0 1 Y N N N N N 33.354 3.388 57.539 -0.750 1.255 -0.004 N1 BBP 9 BBP C1 C1 C 0 1 Y N N N N N 34.133 2.343 57.233 0.138 0.322 -0.003 C1 BBP 10 BBP N2 N2 N 0 1 N N N N N N 35.421 2.329 57.660 1.509 0.535 -0.003 N2 BBP 11 BBP C8 C8 C 0 1 N N N N N N 36.333 1.373 57.434 2.092 1.752 0.000 C8 BBP 12 BBP O1 O1 O 0 1 N N N N N N 36.016 0.153 56.681 1.544 2.834 0.004 O1 BBP 13 BBP N3 N3 N 0 1 N N N N N N 36.010 3.365 58.433 2.463 -0.478 -0.001 N3 BBP 14 BBP C10 C10 C 0 1 N N N N N N 37.282 2.889 58.574 3.661 -0.040 -0.002 C10 BBP 15 BBP C9 C9 C 0 1 N N N N N N 37.693 1.560 58.004 3.583 1.472 -0.002 C9 BBP 16 BBP C11 C11 C 0 1 N N N N N N 38.298 3.660 59.377 4.917 -0.871 0.001 C11 BBP 17 BBP C12 C12 C 0 1 N N N N N N 37.857 5.100 59.581 4.547 -2.356 0.004 C12 BBP 18 BBP C13 C13 C 0 1 N N N N N N 38.355 2.979 60.740 5.741 -0.554 -1.249 C13 BBP 19 BBP C14 C14 C 0 1 N N N N N N 39.686 3.598 58.758 5.740 -0.548 1.250 C14 BBP 20 BBP H3 H3 H 0 1 N N N N N N 28.942 4.370 56.657 -5.319 1.792 0.005 H3 BBP 21 BBP H2 H2 H 0 1 N N N N N N 31.087 5.008 57.674 -3.087 2.785 0.003 H2 BBP 22 BBP H5 H5 H 0 1 N N N N N N 30.684 0.727 55.229 -3.627 -2.120 0.002 H5 BBP 23 BBP H9 H9 H 0 1 N N N N N N 37.967 0.813 58.763 4.049 1.883 -0.897 H9 BBP 24 BBP H9A H9A H 0 1 N N N N N N 38.490 1.624 57.249 4.051 1.878 0.896 H9A BBP 25 BBP H312 H312 H 0 0 N N N N N N 38.616 5.637 60.169 5.456 -2.957 0.006 H312 BBP 26 BBP H212 H212 H 0 0 N N N N N N 37.738 5.589 58.603 3.960 -2.582 0.894 H212 BBP 27 BBP H112 H112 H 0 0 N N N N N N 36.898 5.117 60.119 3.961 -2.586 -0.886 H112 BBP 28 BBP H313 H313 H 0 0 N N N N N N 39.084 3.498 61.379 6.650 -1.156 -1.247 H313 BBP 29 BBP H213 H213 H 0 0 N N N N N N 38.660 1.930 60.613 5.155 -0.784 -2.138 H213 BBP 30 BBP H113 H113 H 0 0 N N N N N N 37.362 3.018 61.211 6.005 0.503 -1.251 H113 BBP 31 BBP H314 H314 H 0 0 N N N N N N 40.390 4.173 59.377 6.004 0.509 1.247 H314 BBP 32 BBP H214 H214 H 0 0 N N N N N N 39.655 4.026 57.745 5.153 -0.774 2.140 H214 BBP 33 BBP H114 H114 H 0 0 N N N N N N 40.017 2.550 58.704 6.649 -1.150 1.252 H114 BBP 34 # 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 BBP CL1 C4 SING N N 1 BBP C5 C4 DOUB Y N 2 BBP C4 C3 SING Y N 3 BBP C3 H3 SING N N 4 BBP C3 C2 DOUB Y N 5 BBP C7 C2 SING Y N 6 BBP C2 H2 SING N N 7 BBP H5 C5 SING N N 8 BBP C5 C6 SING Y N 9 BBP S1 C6 SING Y N 10 BBP C6 C7 DOUB Y N 11 BBP S1 C1 SING Y N 12 BBP C7 N1 SING Y N 13 BBP C1 N1 DOUB Y N 14 BBP C1 N2 SING N N 15 BBP C8 N2 SING N N 16 BBP N2 N3 SING N N 17 BBP O1 C8 DOUB N N 18 BBP C8 C9 SING N N 19 BBP N3 C10 DOUB N N 20 BBP C9 C10 SING N N 21 BBP C10 C11 SING N N 22 BBP H9 C9 SING N N 23 BBP C9 H9A SING N N 24 BBP C14 C11 SING N N 25 BBP C11 C12 SING N N 26 BBP C11 C13 SING N N 27 BBP H312 C12 SING N N 28 BBP H212 C12 SING N N 29 BBP C12 H112 SING N N 30 BBP H313 C13 SING N N 31 BBP C13 H113 SING N N 32 BBP C13 H213 SING N N 33 BBP H314 C14 SING N N 34 BBP H114 C14 SING N N 35 BBP C14 H214 SING N N 36 # 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 BBP SMILES ACDLabs 14.52 "CC(C)(C)C=1CC(=O)N(N=1)c1nc2ccc(Cl)cc2s1" BBP InChI InChI 1.06 "InChI=1S/C14H14ClN3OS/c1-14(2,3)11-7-12(19)18(17-11)13-16-9-5-4-8(15)6-10(9)20-13/h4-6H,7H2,1-3H3" BBP InChIKey InChI 1.06 PZAXHXFHBHHFNG-UHFFFAOYSA-N BBP SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C1=NN(C(=O)C1)c2sc3cc(Cl)ccc3n2" BBP SMILES CACTVS 3.385 "CC(C)(C)C1=NN(C(=O)C1)c2sc3cc(Cl)ccc3n2" BBP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(cc3s2)Cl" BBP SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(cc3s2)Cl" # 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 BBP "SYSTEMATIC NAME" ACDLabs 14.52 "5-tert-butyl-2-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one" BBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-~{tert}-butyl-2-(6-chloranyl-1,3-benzothiazol-2-yl)-4~{H}-pyrazol-3-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 BBP "Create component" 2009-05-27 RCSB BBP "Modify aromatic_flag" 2011-06-04 RCSB BBP "Modify descriptor" 2011-06-04 RCSB BBP "Modify formula" 2025-11-20 RCSB #