data_1PH # _chem_comp.id 1PH _chem_comp.name "2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-20 _chem_comp.pdbx_modified_date 2014-03-21 _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 406.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PH _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 4JT3 _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 1PH C10 C10 C 0 1 Y N N 34.760 22.045 47.170 1.856 -1.634 -0.076 C10 1PH 1 1PH N11 N11 N 0 1 Y N N 34.603 23.382 47.285 2.167 -2.781 0.564 N11 1PH 2 1PH N12 N12 N 0 1 Y N N 35.185 24.013 46.223 0.996 -3.465 0.908 N12 1PH 3 1PH C13 C13 C 0 1 Y N N 35.773 23.059 45.420 -0.052 -2.773 0.496 C13 1PH 4 1PH C14 C14 C 0 1 Y N N 36.520 23.174 44.209 -1.449 -2.966 0.558 C14 1PH 5 1PH C15 C15 C 0 1 Y N N 36.990 22.019 43.576 -2.279 -2.041 0.015 C15 1PH 6 1PH C16 C16 C 0 1 Y N N 36.753 20.747 44.140 -1.788 -0.888 -0.612 C16 1PH 7 1PH C18 C18 C 0 1 N N N 38.153 19.307 42.493 -3.883 0.240 -0.560 C18 1PH 8 1PH C22 C22 C 0 1 Y N N 38.951 16.433 44.062 -6.248 2.169 0.636 C22 1PH 9 1PH C20 C20 C 0 1 N N N 38.478 17.905 42.089 -4.903 1.140 -1.207 C20 1PH 10 1PH C21 C21 C 0 1 Y N N 39.432 17.156 42.966 -6.137 1.202 -0.346 C21 1PH 11 1PH C23 C23 C 0 1 Y N N 39.842 15.734 44.882 -7.380 2.226 1.426 C23 1PH 12 1PH N01 N01 N 0 1 N N N 32.086 21.463 52.481 5.657 2.525 1.557 N01 1PH 13 1PH S02 S02 S 0 1 N N N 33.598 21.012 52.087 6.155 1.216 0.674 S02 1PH 14 1PH O03 O03 O 0 1 N N N 34.070 19.928 52.908 7.141 1.694 -0.231 O03 1PH 15 1PH O04 O04 O 0 1 N N N 34.529 22.068 52.408 6.396 0.171 1.605 O04 1PH 16 1PH C05 C05 C 0 1 Y N N 33.707 20.554 50.384 4.787 0.700 -0.310 C05 1PH 17 1PH C06 C06 C 0 1 Y N N 33.350 19.262 49.992 4.608 1.229 -1.577 C06 1PH 18 1PH C07 C07 C 0 1 Y N N 33.450 18.889 48.651 3.537 0.830 -2.356 C07 1PH 19 1PH C08 C08 C 0 1 Y N N 33.920 19.807 47.712 2.639 -0.100 -1.875 C08 1PH 20 1PH C09 C09 C 0 1 Y N N 34.291 21.104 48.093 2.813 -0.639 -0.598 C09 1PH 21 1PH N17 N17 N 0 1 N N N 37.211 19.499 43.569 -2.692 0.033 -1.155 N17 1PH 22 1PH O19 O19 O 0 1 N N N 38.699 20.226 41.902 -4.134 -0.299 0.498 O19 1PH 23 1PH C24 C24 C 0 1 Y N N 41.212 15.764 44.605 -8.405 1.319 1.232 C24 1PH 24 1PH C25 C25 C 0 1 Y N N 41.694 16.488 43.511 -8.297 0.356 0.246 C25 1PH 25 1PH C26 C26 C 0 1 Y N N 40.801 17.180 42.687 -7.160 0.292 -0.537 C26 1PH 26 1PH C27 C27 C 0 1 Y N N 36.027 20.652 45.335 -0.449 -0.643 -0.705 C27 1PH 27 1PH C28 C28 C 0 1 Y N N 35.529 21.820 45.983 0.464 -1.564 -0.161 C28 1PH 28 1PH C29 C29 C 0 1 Y N N 34.181 21.467 49.442 3.900 -0.234 0.182 C29 1PH 29 1PH H1 H1 H 0 1 N N N 34.130 23.842 48.037 3.068 -3.085 0.758 H1 1PH 30 1PH H2 H2 H 0 1 N N N 36.721 24.147 43.784 -1.855 -3.845 1.035 H2 1PH 31 1PH H3 H3 H 0 1 N N N 37.538 22.101 42.649 -3.347 -2.197 0.067 H3 1PH 32 1PH H4 H4 H 0 1 N N N 37.892 16.415 44.275 -5.447 2.878 0.788 H4 1PH 33 1PH H5 H5 H 0 1 N N N 37.535 17.339 42.062 -4.486 2.142 -1.317 H5 1PH 34 1PH H6 H6 H 0 1 N N N 38.912 17.941 41.079 -5.164 0.746 -2.189 H6 1PH 35 1PH H7 H7 H 0 1 N N N 39.473 15.172 45.727 -7.464 2.979 2.196 H7 1PH 36 1PH H8 H8 H 0 1 N N N 32.054 21.716 53.448 6.272 2.960 2.168 H8 1PH 37 1PH H9 H9 H 0 1 N N N 31.816 22.247 51.922 4.750 2.856 1.464 H9 1PH 38 1PH H10 H10 H 0 1 N N N 32.997 18.552 50.726 5.309 1.957 -1.958 H10 1PH 39 1PH H11 H11 H 0 1 N N N 33.165 17.894 48.342 3.404 1.247 -3.343 H11 1PH 40 1PH H12 H12 H 0 1 N N N 33.999 19.514 46.676 1.801 -0.408 -2.483 H12 1PH 41 1PH H13 H13 H 0 1 N N N 36.827 18.667 43.969 -2.460 0.522 -1.960 H13 1PH 42 1PH H14 H14 H 0 1 N N N 41.901 15.225 45.239 -9.290 1.363 1.849 H14 1PH 43 1PH H15 H15 H 0 1 N N N 42.753 16.513 43.303 -9.098 -0.353 0.094 H15 1PH 44 1PH H16 H16 H 0 1 N N N 41.169 17.733 41.835 -7.074 -0.464 -1.304 H16 1PH 45 1PH H17 H17 H 0 1 N N N 35.842 19.681 45.771 -0.093 0.252 -1.193 H17 1PH 46 1PH H18 H18 H 0 1 N N N 34.465 22.461 49.755 4.042 -0.649 1.169 H18 1PH 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 1PH O19 C18 DOUB N N 1 1PH C20 C18 SING N N 2 1PH C20 C21 SING N N 3 1PH C18 N17 SING N N 4 1PH C26 C21 DOUB Y N 5 1PH C26 C25 SING Y N 6 1PH C21 C22 SING Y N 7 1PH C25 C24 DOUB Y N 8 1PH N17 C16 SING N N 9 1PH C15 C16 SING Y N 10 1PH C15 C14 DOUB Y N 11 1PH C22 C23 DOUB Y N 12 1PH C16 C27 DOUB Y N 13 1PH C14 C13 SING Y N 14 1PH C24 C23 SING Y N 15 1PH C27 C28 SING Y N 16 1PH C13 C28 SING Y N 17 1PH C13 N12 DOUB Y N 18 1PH C28 C10 DOUB Y N 19 1PH N12 N11 SING Y N 20 1PH C10 N11 SING Y N 21 1PH C10 C09 SING N N 22 1PH C08 C09 DOUB Y N 23 1PH C08 C07 SING Y N 24 1PH C09 C29 SING Y N 25 1PH C07 C06 DOUB Y N 26 1PH C29 C05 DOUB Y N 27 1PH C06 C05 SING Y N 28 1PH C05 S02 SING N N 29 1PH S02 O04 DOUB N N 30 1PH S02 N01 SING N N 31 1PH S02 O03 DOUB N N 32 1PH N11 H1 SING N N 33 1PH C14 H2 SING N N 34 1PH C15 H3 SING N N 35 1PH C22 H4 SING N N 36 1PH C20 H5 SING N N 37 1PH C20 H6 SING N N 38 1PH C23 H7 SING N N 39 1PH N01 H8 SING N N 40 1PH N01 H9 SING N N 41 1PH C06 H10 SING N N 42 1PH C07 H11 SING N N 43 1PH C08 H12 SING N N 44 1PH N17 H13 SING N N 45 1PH C24 H14 SING N N 46 1PH C25 H15 SING N N 47 1PH C26 H16 SING N N 48 1PH C27 H17 SING N N 49 1PH C29 H18 SING N N 50 # 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 1PH SMILES ACDLabs 12.01 "O=S(=O)(N)c4cccc(c1c2cc(ccc2nn1)NC(=O)Cc3ccccc3)c4" 1PH InChI InChI 1.03 "InChI=1S/C21H18N4O3S/c22-29(27,28)17-8-4-7-15(12-17)21-18-13-16(9-10-19(18)24-25-21)23-20(26)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,26)(H,24,25)(H2,22,27,28)" 1PH InChIKey InChI 1.03 WCYCISQGDVZZOB-UHFFFAOYSA-N 1PH SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1cccc(c1)c2[nH]nc3ccc(NC(=O)Cc4ccccc4)cc23" 1PH SMILES CACTVS 3.370 "N[S](=O)(=O)c1cccc(c1)c2[nH]nc3ccc(NC(=O)Cc4ccccc4)cc23" 1PH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=O)Nc2ccc3c(c2)c([nH]n3)c4cccc(c4)S(=O)(=O)N" 1PH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=O)Nc2ccc3c(c2)c([nH]n3)c4cccc(c4)S(=O)(=O)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 1PH "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide" 1PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1PH "Create component" 2013-04-20 RCSB 1PH "Initial release" 2014-03-26 RCSB #