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 H16 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 2011-06-04 _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 309.814 _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 # 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 BBP CL1 CL1 CL 0 0 N N N 28.082 2.172 55.217 -6.234 -0.896 -0.087 CL1 BBP 1 BBP C4 C4 C 0 1 Y N N 29.691 2.531 55.860 -4.638 -0.217 0.002 C4 BBP 2 BBP C3 C3 C 0 1 Y N N 29.799 3.719 56.562 -4.475 1.152 0.162 C3 BBP 3 BBP C2 C2 C 0 1 Y N N 31.001 4.073 57.141 -3.219 1.702 0.233 C2 BBP 4 BBP C5 C5 C 0 1 Y N N 30.779 1.664 55.757 -3.534 -1.037 -0.082 C5 BBP 5 BBP C6 C6 C 0 1 Y N N 31.997 2.027 56.349 -2.253 -0.496 -0.012 C6 BBP 6 BBP S1 S1 S 0 1 Y N N 33.418 1.081 56.274 -0.666 -1.258 -0.085 S1 BBP 7 BBP C7 C7 C 0 1 Y N N 32.097 3.233 57.041 -2.074 0.882 0.144 C7 BBP 8 BBP N1 N1 N 0 1 Y N N 33.354 3.388 57.539 -0.775 1.240 0.194 N1 BBP 9 BBP C1 C1 C 0 1 Y N N 34.133 2.343 57.233 0.111 0.309 0.096 C1 BBP 10 BBP N2 N2 N 0 1 N N N 35.421 2.329 57.660 1.476 0.513 0.129 N2 BBP 11 BBP C8 C8 C 0 1 N N R 36.333 1.373 57.434 2.145 1.815 0.286 C8 BBP 12 BBP O1 O1 O 0 1 N N N 36.016 0.153 56.681 1.815 2.685 -0.798 O1 BBP 13 BBP N3 N3 N 0 1 N N N 36.010 3.365 58.433 2.448 -0.480 0.026 N3 BBP 14 BBP C10 C10 C 0 1 N N N 37.282 2.889 58.574 3.643 -0.054 0.082 C10 BBP 15 BBP C9 C9 C 0 1 N N N 37.693 1.560 58.004 3.643 1.448 0.253 C9 BBP 16 BBP C11 C11 C 0 1 N N N 38.298 3.660 59.377 4.876 -0.917 -0.005 C11 BBP 17 BBP C12 C12 C 0 1 N N N 37.857 5.100 59.581 4.463 -2.381 -0.172 C12 BBP 18 BBP C13 C13 C 0 1 N N N 38.355 2.979 60.740 5.718 -0.484 -1.207 C13 BBP 19 BBP C14 C14 C 0 1 N N N 39.686 3.598 58.758 5.698 -0.761 1.276 C14 BBP 20 BBP H3 H3 H 0 1 N N N 28.942 4.370 56.657 -5.343 1.791 0.231 H3 BBP 21 BBP H2 H2 H 0 1 N N N 31.087 5.008 57.674 -3.107 2.768 0.358 H2 BBP 22 BBP H5 H5 H 0 1 N N N 30.684 0.727 55.229 -3.662 -2.103 -0.202 H5 BBP 23 BBP HO1 HO1 H 0 1 N N N 35.948 0.360 55.756 0.872 2.888 -0.866 HO1 BBP 24 BBP H9 H9 H 0 1 N N N 38.030 0.801 58.726 4.137 1.932 -0.589 H9 BBP 25 BBP H9A H9A H 0 1 N N N 38.576 1.492 57.352 4.125 1.724 1.191 H9A BBP 26 BBP H312 H312 H 0 0 N N N 37.750 5.302 60.657 5.355 -3.004 -0.235 H312 BBP 27 BBP H212 H212 H 0 0 N N N 38.610 5.778 59.153 3.864 -2.689 0.685 H212 BBP 28 BBP H112 H112 H 0 0 N N N 36.891 5.262 59.080 3.878 -2.491 -1.084 H112 BBP 29 BBP H313 H313 H 0 0 N N N 38.369 1.887 60.605 6.609 -1.107 -1.270 H313 BBP 30 BBP H213 H213 H 0 0 N N N 37.471 3.264 61.329 5.132 -0.594 -2.119 H213 BBP 31 BBP H113 H113 H 0 0 N N N 39.266 3.294 61.269 6.011 0.559 -1.088 H113 BBP 32 BBP H314 H314 H 0 0 N N N 39.599 3.583 57.662 5.992 0.281 1.395 H314 BBP 33 BBP H214 H214 H 0 0 N N N 40.198 2.685 59.097 5.099 -1.070 2.133 H214 BBP 34 BBP H114 H114 H 0 0 N N N 40.265 4.481 59.068 6.590 -1.385 1.213 H114 BBP 35 BBP H8 H8 H 0 1 N N N 35.868 1.171 56.458 1.882 2.270 1.240 H8 BBP 36 # 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 SING N N 18 BBP C8 C9 SING N N 19 BBP C8 H8 SING N N 20 BBP HO1 O1 SING N N 21 BBP N3 C10 DOUB N N 22 BBP C9 C10 SING N N 23 BBP C10 C11 SING N N 24 BBP H9 C9 SING N N 25 BBP C9 H9A SING N N 26 BBP C14 C11 SING N N 27 BBP C11 C12 SING N N 28 BBP C11 C13 SING N N 29 BBP H312 C12 SING N N 30 BBP H212 C12 SING N N 31 BBP C12 H112 SING N N 32 BBP H313 C13 SING N N 33 BBP C13 H113 SING N N 34 BBP C13 H213 SING N N 35 BBP H314 C14 SING N N 36 BBP H114 C14 SING N N 37 BBP C14 H214 SING N N 38 # 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 10.04 "Clc1ccc2nc(sc2c1)N3N=C(C(C)(C)C)CC3O" BBP SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)C1=NN([C@H](O)C1)c2sc3cc(Cl)ccc3n2" BBP SMILES CACTVS 3.341 "CC(C)(C)C1=NN([CH](O)C1)c2sc3cc(Cl)ccc3n2" BBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl" BBP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl" BBP InChI InChI 1.03 "InChI=1S/C14H16ClN3OS/c1-14(2,3)11-7-12(19)18(17-11)13-16-9-5-4-8(15)6-10(9)20-13/h4-6,12,19H,7H2,1-3H3/t12-/m1/s1" BBP InChIKey InChI 1.03 SDNWRBUDQKRGSP-GFCCVEGCSA-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 BBP "SYSTEMATIC NAME" ACDLabs 10.04 "(5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol" BBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-tert-butyl-2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydropyrazol-3-ol" # 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 #