data_6NJ # _chem_comp.id 6NJ _chem_comp.name "3-(2-phenylethyl)-1H-indazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-05 _chem_comp.pdbx_modified_date 2015-05-08 _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 222.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NJ _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 5AKY _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 6NJ C1 C1 C 0 1 Y N N -14.697 -12.484 18.075 -5.289 -0.523 -0.201 C1 6NJ 1 6NJ C2 C2 C 0 1 Y N N -14.274 -11.128 18.075 -4.372 -1.550 -0.081 C2 6NJ 2 6NJ C3 C3 C 0 1 Y N N -13.768 -10.548 19.310 -3.048 -1.265 0.196 C3 6NJ 3 6NJ C4 C4 C 0 1 Y N N -13.674 -11.296 20.567 -2.641 0.047 0.352 C4 6NJ 4 6NJ C5 C5 C 0 1 Y N N -14.116 -12.634 20.485 -3.558 1.074 0.230 C5 6NJ 5 6NJ C6 C6 C 0 1 Y N N -14.607 -13.225 19.291 -4.883 0.789 -0.045 C6 6NJ 6 6NJ C7 C7 C 0 1 N N N -13.152 -10.801 21.946 -1.197 0.357 0.654 C7 6NJ 7 6NJ C8 C8 C 0 1 N N N -13.229 -9.325 22.046 -0.431 0.544 -0.657 C8 6NJ 8 6NJ C9 C9 C 0 1 Y N N -11.924 -8.614 22.246 1.013 0.854 -0.355 C9 6NJ 9 6NJ C10 C10 C 0 1 Y N N -11.544 -8.196 23.603 2.088 -0.121 -0.199 C10 6NJ 10 6NJ C11 C11 C 0 1 Y N N -12.158 -8.298 24.979 2.152 -1.516 -0.267 C11 6NJ 11 6NJ C12 C12 C 0 1 Y N N -11.392 -7.693 26.064 3.346 -2.148 -0.069 C12 6NJ 12 6NJ C13 C13 C 0 1 Y N N -10.116 -7.043 25.852 4.497 -1.417 0.200 C13 6NJ 13 6NJ C14 C14 C 0 1 Y N N -9.499 -6.954 24.530 4.459 -0.053 0.271 C14 6NJ 14 6NJ C15 C15 C 0 1 Y N N -10.254 -7.543 23.400 3.255 0.618 0.073 C15 6NJ 15 6NJ N16 N16 N 0 1 Y N N -10.003 -7.647 21.960 2.894 1.940 0.078 N16 6NJ 16 6NJ N17 N17 N 0 1 Y N N -11.003 -8.281 21.260 1.525 2.040 -0.191 N17 6NJ 17 6NJ H1 H1 H 0 1 N N N -15.078 -12.944 17.175 -6.323 -0.745 -0.421 H1 6NJ 18 6NJ H2 H2 H 0 1 N N N -14.327 -10.537 17.173 -4.690 -2.575 -0.203 H2 6NJ 19 6NJ H3 H3 H 0 1 N N N -13.446 -9.517 19.300 -2.331 -2.068 0.290 H3 6NJ 20 6NJ H5 H5 H 0 1 N N N -14.079 -13.240 21.378 -3.240 2.099 0.353 H5 6NJ 21 6NJ H6 H6 H 0 1 N N N -14.919 -14.259 19.303 -5.599 1.591 -0.138 H6 6NJ 22 6NJ H7 H7 H 0 1 N N N -13.764 -11.248 22.743 -1.138 1.272 1.243 H7 6NJ 23 6NJ H7A H7A H 0 1 N N N -12.105 -11.115 22.068 -0.759 -0.467 1.217 H7A 6NJ 24 6NJ H8 H8 H 0 1 N N N -13.680 -8.947 21.117 -0.490 -0.372 -1.246 H8 6NJ 25 6NJ H8A H8A H 0 1 N N N -13.881 -9.078 22.897 -0.869 1.367 -1.220 H8A 6NJ 26 6NJ H11 H11 H 0 1 N N N -13.105 -8.788 25.150 1.262 -2.092 -0.475 H11 6NJ 27 6NJ H12 H12 H 0 1 N N N -11.793 -7.732 27.066 3.397 -3.225 -0.121 H12 6NJ 28 6NJ H13 H13 H 0 1 N N N -9.603 -6.610 26.698 5.432 -1.934 0.355 H13 6NJ 29 6NJ H14 H14 H 0 1 N N N -8.539 -6.482 24.384 5.361 0.503 0.481 H14 6NJ 30 6NJ HN16 HN16 H 0 0 N N N -9.177 -7.289 21.525 3.492 2.687 0.238 HN16 6NJ 31 # 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 6NJ C1 C2 DOUB Y N 1 6NJ C1 C6 SING Y N 2 6NJ C2 C3 SING Y N 3 6NJ C3 C4 DOUB Y N 4 6NJ C4 C5 SING Y N 5 6NJ C4 C7 SING N N 6 6NJ C5 C6 DOUB Y N 7 6NJ C7 C8 SING N N 8 6NJ C8 C9 SING N N 9 6NJ C9 C10 SING Y N 10 6NJ C9 N17 DOUB Y N 11 6NJ C10 C11 DOUB Y N 12 6NJ C10 C15 SING Y N 13 6NJ C11 C12 SING Y N 14 6NJ C12 C13 DOUB Y N 15 6NJ C13 C14 SING Y N 16 6NJ C14 C15 DOUB Y N 17 6NJ C15 N16 SING Y N 18 6NJ N16 N17 SING Y N 19 6NJ C1 H1 SING N N 20 6NJ C2 H2 SING N N 21 6NJ C3 H3 SING N N 22 6NJ C5 H5 SING N N 23 6NJ C6 H6 SING N N 24 6NJ C7 H7 SING N N 25 6NJ C7 H7A SING N N 26 6NJ C8 H8 SING N N 27 6NJ C8 H8A SING N N 28 6NJ C11 H11 SING N N 29 6NJ C12 H12 SING N N 30 6NJ C13 H13 SING N N 31 6NJ C14 H14 SING N N 32 6NJ N16 HN16 SING N N 33 # 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 6NJ InChI InChI 1.03 "InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-13-8-4-5-9-14(13)16-17-15/h1-9H,10-11H2,(H,16,17)" 6NJ InChIKey InChI 1.03 LXISBZUPGQAOKP-UHFFFAOYSA-N 6NJ SMILES_CANONICAL CACTVS 3.385 "C(Cc1n[nH]c2ccccc12)c3ccccc3" 6NJ SMILES CACTVS 3.385 "C(Cc1n[nH]c2ccccc12)c3ccccc3" 6NJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCc2c3ccccc3[nH]n2" 6NJ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCc2c3ccccc3[nH]n2" # 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 6NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(2-phenylethyl)-1H-indazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6NJ "Create component" 2015-03-05 EBI 6NJ "Initial release" 2015-05-13 RCSB #