data_0HD # _chem_comp.id 0HD _chem_comp.name "1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-18 _chem_comp.pdbx_modified_date 2012-02-03 _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 280.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HD _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 3V8S _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 0HD C10 C10 C 0 1 Y N N -42.031 -57.185 31.259 6.306 1.433 0.769 C10 0HD 1 0HD N12 N12 N 0 1 N N N -41.836 -59.005 25.649 -1.237 -1.505 0.423 N12 0HD 2 0HD C13 C13 C 0 1 Y N N -42.607 -58.848 24.454 -2.528 -1.002 0.207 C13 0HD 3 0HD C15 C15 C 0 1 Y N N -44.274 -59.594 22.827 -4.063 0.842 0.139 C15 0HD 4 0HD C20 C20 C 0 1 Y N N -43.097 -57.478 22.495 -4.823 -1.400 -0.369 C20 0HD 5 0HD C21 C21 C 0 1 Y N N -42.384 -57.686 23.683 -3.559 -1.870 -0.153 C21 0HD 6 0HD O01 O01 O 0 1 N N N -42.970 -60.802 26.646 -0.306 0.315 -0.445 O01 0HD 7 0HD C02 C02 C 0 1 N N N -42.060 -59.983 26.672 -0.161 -0.756 0.112 C02 0HD 8 0HD N03 N03 N 0 1 N N N -41.188 -60.002 27.787 1.076 -1.194 0.418 N03 0HD 9 0HD C04 C04 C 0 1 N N N -41.419 -60.978 28.805 2.246 -0.380 0.079 C04 0HD 10 0HD C05 C05 C 0 1 N N N -40.962 -60.630 30.169 3.517 -1.100 0.533 C05 0HD 11 0HD C06 C06 C 0 1 Y N N -40.911 -59.187 30.523 4.721 -0.263 0.184 C06 0HD 12 0HD C07 C07 C 0 1 Y N N -39.708 -58.500 30.454 5.343 -0.422 -1.040 C07 0HD 13 0HD C08 C08 C 0 1 Y N N -39.664 -57.153 30.790 6.451 0.341 -1.356 C08 0HD 14 0HD C09 C09 C 0 1 Y N N -40.824 -56.497 31.196 6.932 1.269 -0.452 C09 0HD 15 0HD C11 C11 C 0 1 Y N N -42.070 -58.531 30.918 5.202 0.665 1.089 C11 0HD 16 0HD C14 C14 C 0 1 Y N N -43.552 -59.802 24.025 -2.773 0.348 0.357 C14 0HD 17 0HD C16 C16 C 0 1 Y N N -44.043 -58.436 22.056 -5.096 -0.041 -0.230 C16 0HD 18 0HD N17 N17 N 0 1 Y N N -44.877 -58.501 20.972 -6.231 0.716 -0.374 N17 0HD 19 0HD N18 N18 N 0 1 Y N N -45.594 -59.612 21.007 -5.923 2.055 -0.107 N18 0HD 20 0HD C19 C19 C 0 1 Y N N -45.296 -60.330 22.081 -4.663 2.171 0.204 C19 0HD 21 0HD H1 H1 H 0 1 N N N -42.931 -56.677 31.571 6.682 2.159 1.476 H1 0HD 22 0HD H2 H2 H 0 1 N N N -41.071 -58.375 25.782 -1.119 -2.392 0.797 H2 0HD 23 0HD H3 H3 H 0 1 N N N -42.925 -56.585 21.913 -5.611 -2.083 -0.648 H3 0HD 24 0HD H4 H4 H 0 1 N N N -41.660 -56.954 24.011 -3.356 -2.924 -0.263 H4 0HD 25 0HD H5 H5 H 0 1 N N N -40.432 -59.351 27.860 1.192 -2.048 0.863 H5 0HD 26 0HD H6 H6 H 0 1 N N N -42.503 -61.162 28.852 2.281 -0.225 -0.999 H6 0HD 27 0HD H7 H7 H 0 1 N N N -40.903 -61.902 28.505 2.176 0.584 0.583 H7 0HD 28 0HD H8 H8 H 0 1 N N N -41.642 -61.121 30.881 3.482 -1.255 1.611 H8 0HD 29 0HD H9 H9 H 0 1 N N N -39.947 -61.036 30.291 3.588 -2.065 0.029 H9 0HD 30 0HD H10 H10 H 0 1 N N N -38.809 -59.010 30.140 4.967 -1.147 -1.746 H10 0HD 31 0HD H11 H11 H 0 1 N N N -38.730 -56.614 30.736 6.938 0.216 -2.313 H11 0HD 32 0HD H12 H12 H 0 1 N N N -40.786 -55.451 31.463 7.798 1.866 -0.700 H12 0HD 33 0HD H13 H13 H 0 1 N N N -43.005 -59.070 30.960 4.715 0.790 2.045 H13 0HD 34 0HD H14 H14 H 0 1 N N N -43.725 -60.692 24.612 -1.974 1.018 0.640 H14 0HD 35 0HD H15 H15 H 0 1 N N N -44.936 -57.806 20.255 -7.104 0.380 -0.627 H15 0HD 36 0HD H16 H16 H 0 1 N N N -45.727 -61.282 22.355 -4.153 3.088 0.457 H16 0HD 37 # 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 0HD N17 N18 SING Y N 1 0HD N17 C16 SING Y N 2 0HD N18 C19 DOUB Y N 3 0HD C16 C20 DOUB Y N 4 0HD C16 C15 SING Y N 5 0HD C19 C15 SING Y N 6 0HD C20 C21 SING Y N 7 0HD C15 C14 DOUB Y N 8 0HD C21 C13 DOUB Y N 9 0HD C14 C13 SING Y N 10 0HD C13 N12 SING N N 11 0HD N12 C02 SING N N 12 0HD O01 C02 DOUB N N 13 0HD C02 N03 SING N N 14 0HD N03 C04 SING N N 15 0HD C04 C05 SING N N 16 0HD C05 C06 SING N N 17 0HD C07 C06 DOUB Y N 18 0HD C07 C08 SING Y N 19 0HD C06 C11 SING Y N 20 0HD C08 C09 DOUB Y N 21 0HD C11 C10 DOUB Y N 22 0HD C09 C10 SING Y N 23 0HD C10 H1 SING N N 24 0HD N12 H2 SING N N 25 0HD C20 H3 SING N N 26 0HD C21 H4 SING N N 27 0HD N03 H5 SING N N 28 0HD C04 H6 SING N N 29 0HD C04 H7 SING N N 30 0HD C05 H8 SING N N 31 0HD C05 H9 SING N N 32 0HD C07 H10 SING N N 33 0HD C08 H11 SING N N 34 0HD C09 H12 SING N N 35 0HD C11 H13 SING N N 36 0HD C14 H14 SING N N 37 0HD N17 H15 SING N N 38 0HD C19 H16 SING N N 39 # 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 0HD SMILES ACDLabs 12.01 "O=C(NCCc1ccccc1)Nc2cc3c(cc2)nnc3" 0HD InChI InChI 1.03 "InChI=1S/C16H16N4O/c21-16(17-9-8-12-4-2-1-3-5-12)19-14-6-7-15-13(10-14)11-18-20-15/h1-7,10-11H,8-9H2,(H,18,20)(H2,17,19,21)" 0HD InChIKey InChI 1.03 XEZOXLSEWZHMQY-UHFFFAOYSA-N 0HD SMILES_CANONICAL CACTVS 3.370 "O=C(NCCc1ccccc1)Nc2ccc3[nH]ncc3c2" 0HD SMILES CACTVS 3.370 "O=C(NCCc1ccccc1)Nc2ccc3[nH]ncc3c2" 0HD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNC(=O)Nc2ccc3c(c2)cn[nH]3" 0HD SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCNC(=O)Nc2ccc3c(c2)cn[nH]3" # 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 0HD "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea" 0HD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(1H-indazol-5-yl)-3-(2-phenylethyl)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 0HD "Create component" 2012-01-18 RCSB #