data_8SM # _chem_comp.id 8SM _chem_comp.name "2-[1-methyl-3-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 224.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SM _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 5PO5 _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 8SM N1 N1 N 0 1 Y N N -19.851 -15.049 29.440 2.301 -1.875 0.030 N1 8SM 1 8SM N3 N2 N 0 1 Y N N -19.928 -14.081 30.389 2.448 -0.483 0.059 N3 8SM 2 8SM C4 C1 C 0 1 Y N N -16.667 -15.602 31.055 -1.171 -0.821 -0.047 C4 8SM 3 8SM C5 C2 C 0 1 Y N N -15.825 -14.765 31.781 -1.992 -1.944 0.043 C5 8SM 4 8SM C6 C3 C 0 1 Y N N -14.567 -15.192 32.162 -3.364 -1.778 0.007 C6 8SM 5 8SM C7 C4 C 0 1 Y N N -14.161 -16.452 31.803 -3.874 -0.493 -0.119 C7 8SM 6 8SM C8 C5 C 0 1 Y N N -15.007 -17.257 31.074 -3.003 0.576 -0.204 C8 8SM 7 8SM C10 C6 C 0 1 Y N N -17.986 -13.513 33.399 1.598 2.384 -0.708 C10 8SM 8 8SM C13 C7 C 0 1 Y N N -19.145 -11.972 32.273 0.038 2.047 0.833 C13 8SM 9 8SM C1 C8 C 0 1 N N N -20.877 -15.310 28.442 3.392 -2.853 0.048 C1 8SM 10 8SM C2 C9 C 0 1 Y N N -18.682 -15.703 29.581 0.986 -2.163 -0.012 C2 8SM 11 8SM C3 C10 C 0 1 Y N N -18.001 -15.160 30.628 0.302 -0.981 -0.010 C3 8SM 12 8SM N2 N3 N 0 1 Y N N -16.227 -16.827 30.704 -1.698 0.390 -0.172 N2 8SM 13 8SM C9 C11 C 0 1 Y N N -18.822 -14.117 31.133 1.256 0.061 0.036 C9 8SM 14 8SM N4 N4 N 0 1 Y N N -18.640 -13.257 32.211 0.977 1.435 0.053 N4 8SM 15 8SM C11 C12 C 0 1 Y N N -18.061 -12.405 34.180 1.057 3.583 -0.411 C11 8SM 16 8SM C12 C13 C 0 1 Y N N -18.780 -11.432 33.468 0.062 3.368 0.564 C12 8SM 17 8SM H1 H1 H 0 1 N N N -16.158 -13.773 32.049 -1.561 -2.930 0.140 H1 8SM 18 8SM H2 H2 H 0 1 N N N -13.916 -14.546 32.732 -4.025 -2.630 0.075 H2 8SM 19 8SM H3 H3 H 0 1 N N N -13.184 -16.810 32.090 -4.941 -0.331 -0.150 H3 8SM 20 8SM H4 H4 H 0 1 N N N -14.686 -18.250 30.795 -3.396 1.577 -0.302 H4 8SM 21 8SM H5 H5 H 0 1 N N N -17.497 -14.439 33.663 2.389 2.205 -1.421 H5 8SM 22 8SM H6 H6 H 0 1 N N N -19.728 -11.482 31.507 -0.616 1.556 1.539 H6 8SM 23 8SM H7 H7 H 0 1 N N N -21.711 -14.606 28.580 3.692 -3.081 -0.975 H7 8SM 24 8SM H8 H8 H 0 1 N N N -20.451 -15.181 27.436 4.242 -2.439 0.592 H8 8SM 25 8SM H9 H9 H 0 1 N N N -21.244 -16.341 28.555 3.055 -3.765 0.540 H9 8SM 26 8SM H10 H10 H 0 1 N N N -18.341 -16.522 28.966 0.551 -3.151 -0.042 H10 8SM 27 8SM H11 H11 H 0 1 N N N -17.643 -12.293 35.170 1.335 4.534 -0.841 H11 8SM 28 8SM H12 H12 H 0 1 N N N -19.004 -10.432 33.808 -0.562 4.124 1.018 H12 8SM 29 # 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 8SM C1 N1 SING N N 1 8SM N1 C2 SING Y N 2 8SM N1 N3 SING Y N 3 8SM C2 C3 DOUB Y N 4 8SM N3 C9 DOUB Y N 5 8SM C3 C4 SING N N 6 8SM C3 C9 SING Y N 7 8SM N2 C4 DOUB Y N 8 8SM N2 C8 SING Y N 9 8SM C4 C5 SING Y N 10 8SM C8 C7 DOUB Y N 11 8SM C9 N4 SING N N 12 8SM C5 C6 DOUB Y N 13 8SM C7 C6 SING Y N 14 8SM N4 C13 SING Y N 15 8SM N4 C10 SING Y N 16 8SM C13 C12 DOUB Y N 17 8SM C10 C11 DOUB Y N 18 8SM C12 C11 SING Y N 19 8SM C5 H1 SING N N 20 8SM C6 H2 SING N N 21 8SM C7 H3 SING N N 22 8SM C8 H4 SING N N 23 8SM C10 H5 SING N N 24 8SM C13 H6 SING N N 25 8SM C1 H7 SING N N 26 8SM C1 H8 SING N N 27 8SM C1 H9 SING N N 28 8SM C2 H10 SING N N 29 8SM C11 H11 SING N N 30 8SM C12 H12 SING N N 31 # 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 8SM SMILES ACDLabs 12.01 "n2(cc(c1ccccn1)c(n2)n3cccc3)C" 8SM InChI InChI 1.03 "InChI=1S/C13H12N4/c1-16-10-11(12-6-2-3-7-14-12)13(15-16)17-8-4-5-9-17/h2-10H,1H3" 8SM InChIKey InChI 1.03 XCHUIBSCRPPPPA-UHFFFAOYSA-N 8SM SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c2ccccn2)c(n1)n3cccc3" 8SM SMILES CACTVS 3.385 "Cn1cc(c2ccccn2)c(n1)n3cccc3" 8SM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(c(n1)n2cccc2)c3ccccn3" 8SM SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(c(n1)n2cccc2)c3ccccn3" # 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 8SM "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-methyl-3-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine" 8SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1-methyl-3-pyrrol-1-yl-pyrazol-4-yl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SM "Create component" 2017-03-03 RCSB 8SM "Initial release" 2017-03-15 RCSB #