data_L10 # _chem_comp.id L10 _chem_comp.name "N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-16 _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 368.860 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L10 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 L10 CL16 CL16 CL 0 0 N N N 4.913 9.754 30.976 7.372 0.369 -0.185 CL16 L10 1 L10 C15 C15 C 0 1 Y N N 5.624 10.873 32.149 5.718 -0.151 -0.101 C15 L10 2 L10 C14 C14 C 0 1 Y N N 6.991 11.120 32.141 4.733 0.571 -0.752 C14 L10 3 L10 C13 C13 C 0 1 Y N N 7.503 12.020 33.056 3.416 0.160 -0.687 C13 L10 4 L10 C17 C17 C 0 1 Y N N 4.764 11.495 33.040 5.387 -1.287 0.616 C17 L10 5 L10 C18 C18 C 0 1 Y N N 5.285 12.391 33.948 4.071 -1.699 0.690 C18 L10 6 L10 C12 C12 C 0 1 Y N N 6.652 12.652 33.969 3.081 -0.980 0.033 C12 L10 7 L10 N11 N11 N 0 1 N N N 7.221 13.577 34.848 1.748 -1.399 0.101 N11 L10 8 L10 C9 C9 C 0 1 N N N 6.904 13.902 36.099 0.755 -0.488 0.103 C9 L10 9 L10 O10 O10 O 0 1 N N N 6.004 13.363 36.726 1.018 0.701 0.150 O10 L10 10 L10 N8 N8 N 0 1 N N N 7.675 14.875 36.600 -0.521 -0.889 0.053 N8 L10 11 L10 C7 C7 C 0 1 Y N N 7.620 15.395 37.869 -1.501 0.010 0.055 C7 L10 12 L10 C6 C6 C 0 1 Y N N 7.405 14.653 39.006 -1.351 1.413 0.106 C6 L10 13 L10 N19 N19 N 0 1 Y N N 7.843 16.669 38.186 -2.850 -0.254 0.007 N19 L10 14 L10 N20 N20 N 0 1 Y N N 7.749 16.867 39.557 -3.516 0.979 0.036 N20 L10 15 L10 C5 C5 C 0 1 Y N N 7.468 15.620 39.995 -2.580 1.971 0.090 C5 L10 16 L10 C2 C2 C 0 1 N N N 7.294 15.280 41.457 -2.871 3.449 0.131 C2 L10 17 L10 C4 C4 C 0 1 N N N 6.153 14.292 41.681 -1.555 4.226 0.194 C4 L10 18 L10 C3 C3 C 0 1 N N N 8.618 14.650 41.874 -3.712 3.768 1.368 C3 L10 19 L10 C1 C1 C 0 1 N N N 7.024 16.555 42.247 -3.642 3.852 -1.128 C1 L10 20 L10 C21 C21 C 0 1 Y N N 8.093 17.665 37.308 -3.446 -1.517 -0.053 C21 L10 21 L10 C26 C26 C 0 1 Y N N 9.015 18.505 37.480 -2.933 -2.565 0.700 C26 L10 22 L10 C25 C25 C 0 1 Y N N 9.688 19.513 37.134 -3.524 -3.812 0.638 C25 L10 23 L10 C24 C24 C 0 1 Y N N 9.148 19.944 35.927 -4.626 -4.017 -0.171 C24 L10 24 L10 C23 C23 C 0 1 Y N N 8.052 19.212 35.403 -5.140 -2.975 -0.922 C23 L10 25 L10 C22 C22 C 0 1 Y N N 7.521 18.083 36.087 -4.557 -1.724 -0.860 C22 L10 26 L10 H14 H14 H 0 1 N N N 7.639 10.620 31.436 4.995 1.457 -1.312 H14 L10 27 L10 H13 H13 H 0 1 N N N 8.561 12.236 33.066 2.648 0.724 -1.195 H13 L10 28 L10 H17 H17 H 0 1 N N N 3.705 11.282 33.023 6.157 -1.849 1.123 H17 L10 29 L10 H18 H18 H 0 1 N N N 4.631 12.892 34.646 3.813 -2.586 1.250 H18 L10 30 L10 H11 H11 H 0 1 N N N 7.999 14.081 34.473 1.538 -2.345 0.147 H11 L10 31 L10 H6 H6 H 0 1 N N N 7.232 13.591 39.103 -0.414 1.948 0.150 H6 L10 32 L10 H20 H20 H 0 1 N N N 8.600 17.221 39.946 -4.477 1.106 0.014 H20 L10 33 L10 H4C1 1H4C H 0 0 N N N 6.350 13.370 41.114 -1.006 3.939 1.090 H4C1 L10 34 L10 H4C2 2H4C H 0 0 N N N 5.208 14.739 41.338 -0.956 3.999 -0.688 H4C2 L10 35 L10 H4C3 3H4C H 0 0 N N N 6.078 14.054 42.752 -1.766 5.295 0.224 H4C3 L10 36 L10 H3C1 1H3C H 0 0 N N N 8.426 13.681 42.357 -3.923 4.837 1.398 H3C1 L10 37 L10 H3C2 2H3C H 0 0 N N N 9.135 15.316 42.580 -4.650 3.214 1.323 H3C2 L10 38 L10 H3C3 3H3C H 0 0 N N N 9.248 14.498 40.985 -3.163 3.481 2.265 H3C3 L10 39 L10 H1C1 1H1C H 0 0 N N N 6.075 16.999 41.912 -3.043 3.624 -2.009 H1C1 L10 40 L10 H1C2 2H1C H 0 0 N N N 7.843 17.270 42.080 -4.579 3.298 -1.173 H1C2 L10 41 L10 H1C3 3H1C H 0 0 N N N 6.959 16.316 43.319 -3.853 4.921 -1.098 H1C3 L10 42 L10 H26 H26 H 0 1 N N N 9.466 18.204 38.414 -2.071 -2.406 1.332 H26 L10 43 L10 H25 H25 H 0 1 N N N 10.517 19.953 37.668 -3.125 -4.628 1.222 H25 L10 44 L10 H24 H24 H 0 1 N N N 9.548 20.803 35.409 -5.087 -4.992 -0.218 H24 L10 45 L10 H23 H23 H 0 1 N N N 7.611 19.518 34.466 -6.001 -3.138 -1.553 H23 L10 46 L10 H22 H22 H 0 1 N N N 6.681 17.546 35.672 -4.959 -0.911 -1.447 H22 L10 47 # 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 L10 CL16 C15 SING N N 1 L10 C15 C14 DOUB Y N 2 L10 C15 C17 SING Y N 3 L10 C14 C13 SING Y N 4 L10 C14 H14 SING N N 5 L10 C13 C12 DOUB Y N 6 L10 C13 H13 SING N N 7 L10 C17 C18 DOUB Y N 8 L10 C17 H17 SING N N 9 L10 C18 C12 SING Y N 10 L10 C18 H18 SING N N 11 L10 C12 N11 SING N N 12 L10 N11 C9 SING N N 13 L10 N11 H11 SING N N 14 L10 C9 O10 DOUB N N 15 L10 C9 N8 SING N N 16 L10 N8 C7 DOUB N N 17 L10 C7 C6 SING Y N 18 L10 C7 N19 SING Y N 19 L10 C6 C5 DOUB Y N 20 L10 C6 H6 SING N N 21 L10 N19 N20 SING Y N 22 L10 N19 C21 SING Y N 23 L10 N20 C5 SING Y N 24 L10 N20 H20 SING N N 25 L10 C5 C2 SING N N 26 L10 C2 C4 SING N N 27 L10 C2 C3 SING N N 28 L10 C2 C1 SING N N 29 L10 C4 H4C1 SING N N 30 L10 C4 H4C2 SING N N 31 L10 C4 H4C3 SING N N 32 L10 C3 H3C1 SING N N 33 L10 C3 H3C2 SING N N 34 L10 C3 H3C3 SING N N 35 L10 C1 H1C1 SING N N 36 L10 C1 H1C2 SING N N 37 L10 C1 H1C3 SING N N 38 L10 C21 C26 DOUB Y N 39 L10 C21 C22 SING Y N 40 L10 C26 C25 SING Y N 41 L10 C26 H26 SING N N 42 L10 C25 C24 DOUB Y N 43 L10 C25 H25 SING N N 44 L10 C24 C23 SING Y N 45 L10 C24 H24 SING N N 46 L10 C23 C22 DOUB Y N 47 L10 C23 H23 SING N N 48 L10 C22 H22 SING N N 49 # 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 L10 SMILES ACDLabs 10.04 "Clc1ccc(cc1)NC(=O)/N=C3\C=C(NN3c2ccccc2)C(C)(C)C" L10 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3" L10 SMILES CACTVS 3.341 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3" L10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3" L10 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3" L10 InChI InChI 1.03 "InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+" L10 InChIKey InChI 1.03 PEGHHVFLTANTIZ-PTGBLXJZSA-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 L10 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(3E)-5-tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-3-(4-chlorophenyl)urea" L10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(5-tert-butyl-2-phenyl-1H-pyrazol-3-ylidene)-3-(4-chlorophenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L10 "Create component" 2004-09-16 EBI L10 "Modify aromatic_flag" 2011-06-04 RCSB L10 "Modify descriptor" 2011-06-04 RCSB #