data_6JC # _chem_comp.id 6JC _chem_comp.name "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-14 _chem_comp.pdbx_modified_date 2018-07-27 _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 213.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JC _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 5JBU _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 6JC C1 C1 C 0 1 Y N N -11.139 -5.821 -0.103 -0.142 0.126 -0.148 C1 6JC 1 6JC C2 C2 C 0 1 Y N N -10.404 -5.947 -1.276 0.405 1.018 -1.074 C2 6JC 2 6JC N4 N1 N 0 1 Y N N -9.158 -6.457 -1.383 1.705 1.163 -1.201 N4 6JC 3 6JC C5 C3 C 0 1 Y N N -10.562 -6.263 1.086 0.712 -0.625 0.656 C5 6JC 4 6JC N7 N2 N 0 1 Y N N -7.411 -7.422 -0.034 3.935 0.439 -0.399 N7 6JC 5 6JC C9 C4 C 0 1 Y N N -7.220 -7.725 1.285 4.341 -0.459 0.552 C9 6JC 6 6JC C11 C5 C 0 1 Y N N -8.352 -7.350 1.971 3.272 -1.029 1.129 C11 6JC 7 6JC C13 C6 C 0 1 Y N N -9.268 -6.805 1.035 2.086 -0.447 0.496 C13 6JC 8 6JC C14 C7 C 0 1 Y N N -8.650 -6.864 -0.207 2.562 0.472 -0.460 C14 6JC 9 6JC C15 C8 C 0 1 Y N N -12.466 -5.260 -0.116 -1.615 -0.015 -0.019 C15 6JC 10 6JC C16 C9 C 0 1 Y N N -12.810 -4.091 -0.753 -2.383 -1.113 -0.282 C16 6JC 11 6JC O17 O1 O 0 1 Y N N -14.145 -3.872 -0.561 -3.648 -0.758 -0.017 O17 6JC 12 6JC N18 N3 N 0 1 Y N N -14.692 -4.898 0.200 -3.723 0.387 0.361 N18 6JC 13 6JC C19 C10 C 0 1 Y N N -13.671 -5.728 0.463 -2.557 0.959 0.414 C19 6JC 14 6JC C20 C11 C 0 1 N N N -13.876 -6.957 1.268 -2.262 2.374 0.843 C20 6JC 15 6JC C24 C12 C 0 1 N N N -12.071 -3.084 -1.549 -1.905 -2.455 -0.773 C24 6JC 16 6JC H2 H1 H 0 1 N N N -10.873 -5.605 -2.187 -0.255 1.601 -1.699 H2 6JC 17 6JC H5 H2 H 0 1 N N N -11.096 -6.191 2.022 0.322 -1.323 1.382 H5 6JC 18 6JC H7 H3 H 0 1 N N N -6.746 -7.583 -0.763 4.529 0.974 -0.948 H7 6JC 19 6JC H9 H4 H 0 1 N N N -6.338 -8.178 1.712 5.369 -0.677 0.800 H9 6JC 20 6JC H11 H5 H 0 1 N N N -8.514 -7.452 3.034 3.283 -1.773 1.911 H11 6JC 21 6JC H202 H6 H 0 0 N N N -14.932 -7.028 1.567 -2.307 3.033 -0.024 H202 6JC 22 6JC H203 H7 H 0 0 N N N -13.605 -7.838 0.667 -3.000 2.691 1.580 H203 6JC 23 6JC H201 H8 H 0 0 N N N -13.242 -6.917 2.166 -1.266 2.419 1.283 H201 6JC 24 6JC H241 H9 H 0 0 N N N -12.761 -2.289 -1.867 -2.757 -3.125 -0.888 H241 6JC 25 6JC H243 H10 H 0 0 N N N -11.268 -2.649 -0.936 -1.406 -2.333 -1.735 H243 6JC 26 6JC H242 H11 H 0 0 N N N -11.634 -3.566 -2.436 -1.205 -2.878 -0.052 H242 6JC 27 # 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 6JC C24 C16 SING N N 1 6JC N4 C2 DOUB Y N 2 6JC N4 C14 SING Y N 3 6JC C2 C1 SING Y N 4 6JC C16 O17 SING Y N 5 6JC C16 C15 DOUB Y N 6 6JC O17 N18 SING Y N 7 6JC C14 N7 SING Y N 8 6JC C14 C13 DOUB Y N 9 6JC C15 C1 SING N N 10 6JC C15 C19 SING Y N 11 6JC C1 C5 DOUB Y N 12 6JC N7 C9 SING Y N 13 6JC N18 C19 DOUB Y N 14 6JC C19 C20 SING N N 15 6JC C13 C5 SING Y N 16 6JC C13 C11 SING Y N 17 6JC C9 C11 DOUB Y N 18 6JC C2 H2 SING N N 19 6JC C5 H5 SING N N 20 6JC N7 H7 SING N N 21 6JC C9 H9 SING N N 22 6JC C11 H11 SING N N 23 6JC C20 H202 SING N N 24 6JC C20 H203 SING N N 25 6JC C20 H201 SING N N 26 6JC C24 H241 SING N N 27 6JC C24 H243 SING N N 28 6JC C24 H242 SING N N 29 # 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 6JC SMILES ACDLabs 12.01 "c1(cc2ccnc2nc1)c3c(noc3C)C" 6JC InChI InChI 1.03 "InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14)" 6JC InChIKey InChI 1.03 UKELRNSNPZHDOM-UHFFFAOYSA-N 6JC SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cnc3[nH]ccc3c2" 6JC SMILES CACTVS 3.385 "Cc1onc(C)c1c2cnc3[nH]ccc3c2" 6JC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)c2cc3cc[nH]c3nc2" 6JC SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)c2cc3cc[nH]c3nc2" # 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 6JC "SYSTEMATIC NAME" ACDLabs 12.01 "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine" 6JC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3,5-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6JC "Create component" 2016-04-14 RCSB 6JC "Initial release" 2018-08-01 RCSB #