data_3RC # _chem_comp.id 3RC _chem_comp.name "3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-11 _chem_comp.pdbx_modified_date 2012-11-29 _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 275.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RC _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 3RCJ _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 3RC C1 C1 C 0 1 Y N N -14.198 -26.727 -8.908 4.438 -2.179 -0.061 C1 3RC 1 3RC C2 C2 C 0 1 Y N N -12.872 -26.993 -8.513 5.510 -1.380 -0.427 C2 3RC 2 3RC N3 N3 N 0 1 Y N N -12.174 -26.100 -7.797 5.377 -0.080 -0.586 N3 3RC 3 3RC C4 C4 C 0 1 Y N N -14.788 -25.503 -8.538 3.199 -1.601 0.143 C4 3RC 4 3RC C5 C5 C 0 1 Y N N -14.029 -24.571 -7.779 3.082 -0.222 -0.032 C5 3RC 5 3RC C6 C6 C 0 1 Y N N -12.687 -24.913 -7.417 4.212 0.529 -0.404 C6 3RC 6 3RC N7 N7 N 0 1 Y N N -12.182 -23.868 -6.703 3.814 1.841 -0.504 N7 3RC 7 3RC C8 C8 C 0 1 Y N N -13.111 -22.879 -6.580 2.482 1.955 -0.212 C8 3RC 8 3RC C9 C9 C 0 1 Y N N -14.266 -23.228 -7.205 1.973 0.737 0.085 C9 3RC 9 3RC C10 C10 C 0 1 Y N N -15.499 -22.387 -7.259 0.569 0.428 0.456 C10 3RC 10 3RC N11 N11 N 0 1 Y N N -15.646 -21.170 -6.704 0.059 -0.781 0.752 N11 3RC 11 3RC N12 N12 N 0 1 Y N N -16.836 -20.740 -6.938 -1.191 -0.649 1.024 N12 3RC 12 3RC N13 N13 N 0 1 Y N N -17.498 -21.603 -7.621 -1.546 0.584 0.926 N13 3RC 13 3RC C14 C14 C 0 1 Y N N -16.699 -22.671 -7.855 -0.462 1.315 0.572 C14 3RC 14 3RC C15 C15 C 0 1 N N N -18.890 -21.457 -8.072 -2.892 1.109 1.162 C15 3RC 15 3RC C16 C16 C 0 1 Y N N -18.944 -20.453 -9.190 -3.879 0.372 0.293 C16 3RC 16 3RC C17 C17 C 0 1 Y N N -18.883 -20.888 -10.527 -4.165 0.839 -0.976 C17 3RC 17 3RC C18 C18 C 0 1 Y N N -18.930 -19.951 -11.575 -5.065 0.160 -1.776 C18 3RC 18 3RC C19 C19 C 0 1 Y N N -19.040 -18.576 -11.285 -5.680 -0.985 -1.306 C19 3RC 19 3RC C20 C20 C 0 1 Y N N -19.103 -18.135 -9.944 -5.393 -1.452 -0.037 C20 3RC 20 3RC C21 C21 C 0 1 Y N N -19.055 -19.076 -8.896 -4.493 -0.773 0.763 C21 3RC 21 3RC H1 H1 H 0 1 N N N -14.754 -27.451 -9.486 4.569 -3.244 0.060 H1 3RC 22 3RC H2 H2 H 0 1 N N N -12.411 -27.929 -8.791 6.476 -1.834 -0.586 H2 3RC 23 3RC H3 H3 H 0 1 N N N -15.803 -25.275 -8.827 2.346 -2.199 0.428 H3 3RC 24 3RC H4 H4 H 0 1 N N N -11.258 -23.832 -6.322 4.394 2.579 -0.747 H4 3RC 25 3RC H5 H5 H 0 1 N N N -12.952 -21.947 -6.058 1.921 2.879 -0.216 H5 3RC 26 3RC H6 H6 H 0 1 N N N -16.956 -23.566 -8.401 -0.423 2.382 0.408 H6 3RC 27 3RC H7 H7 H 0 1 N N N -19.514 -21.110 -7.235 -3.158 0.971 2.210 H7 3RC 28 3RC H8 H8 H 0 1 N N N -19.264 -22.427 -8.430 -2.916 2.171 0.919 H8 3RC 29 3RC H9 H9 H 0 1 N N N -18.800 -21.942 -10.748 -3.684 1.734 -1.344 H9 3RC 30 3RC H10 H10 H 0 1 N N N -18.882 -20.285 -12.601 -5.289 0.525 -2.767 H10 3RC 31 3RC H11 H11 H 0 1 N N N -19.076 -17.857 -12.090 -6.384 -1.515 -1.930 H11 3RC 32 3RC H12 H12 H 0 1 N N N -19.188 -17.081 -9.723 -5.873 -2.347 0.331 H12 3RC 33 3RC H13 H13 H 0 1 N N N -19.103 -18.745 -7.869 -4.267 -1.140 1.753 H13 3RC 34 # 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 3RC C18 C19 DOUB Y N 1 3RC C18 C17 SING Y N 2 3RC C19 C20 SING Y N 3 3RC C17 C16 DOUB Y N 4 3RC C20 C21 DOUB Y N 5 3RC C16 C21 SING Y N 6 3RC C16 C15 SING N N 7 3RC C1 C4 DOUB Y N 8 3RC C1 C2 SING Y N 9 3RC C4 C5 SING Y N 10 3RC C2 N3 DOUB Y N 11 3RC C15 N13 SING N N 12 3RC C14 N13 SING Y N 13 3RC C14 C10 DOUB Y N 14 3RC N3 C6 SING Y N 15 3RC C5 C6 DOUB Y N 16 3RC C5 C9 SING Y N 17 3RC N13 N12 SING Y N 18 3RC C6 N7 SING Y N 19 3RC C10 C9 SING N N 20 3RC C10 N11 SING Y N 21 3RC C9 C8 DOUB Y N 22 3RC N12 N11 DOUB Y N 23 3RC N7 C8 SING Y N 24 3RC C1 H1 SING N N 25 3RC C2 H2 SING N N 26 3RC C4 H3 SING N N 27 3RC N7 H4 SING N N 28 3RC C8 H5 SING N N 29 3RC C14 H6 SING N N 30 3RC C15 H7 SING N N 31 3RC C15 H8 SING N N 32 3RC C17 H9 SING N N 33 3RC C18 H10 SING N N 34 3RC C19 H11 SING N N 35 3RC C20 H12 SING N N 36 3RC C21 H13 SING N N 37 # 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 3RC SMILES ACDLabs 12.01 "n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4" 3RC InChI InChI 1.03 "InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)" 3RC InChIKey InChI 1.03 ZTBIRAQXLAIYLL-UHFFFAOYSA-N 3RC SMILES_CANONICAL CACTVS 3.370 "C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4" 3RC SMILES CACTVS 3.370 "C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4" 3RC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4" 3RC SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4" # 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 3RC "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine" 3RC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-1H-pyrrolo[2,3-b]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 3RC "Create component" 2011-04-11 RCSB 3RC "Modify aromatic_flag" 2011-06-04 RCSB 3RC "Modify descriptor" 2011-06-04 RCSB 3RC "Modify aromatic_flag" 2012-11-29 RCSB 3RC "Modify descriptor" 2012-11-29 RCSB #