data_7CE # _chem_comp.id 7CE _chem_comp.name "N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 306.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CE _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 4C4F _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 7CE C16 C16 C 0 1 N N N -1.631 -6.824 -15.561 6.076 -2.362 -0.595 C16 7CE 1 7CE O1 O1 O 0 1 N N N -1.180 -8.141 -15.910 4.777 -1.862 -0.272 O1 7CE 2 7CE C11 C11 C 0 1 Y N N -1.491 -9.214 -15.038 4.668 -0.526 -0.048 C11 7CE 3 7CE C12 C12 C 0 1 Y N N -1.737 -9.010 -13.651 5.786 0.287 -0.136 C12 7CE 4 7CE C13 C13 C 0 1 Y N N -1.885 -10.123 -12.793 5.674 1.646 0.093 C13 7CE 5 7CE C14 C14 C 0 1 Y N N -1.798 -11.438 -13.312 4.447 2.198 0.410 C14 7CE 6 7CE C15 C15 C 0 1 Y N N -1.581 -11.659 -14.684 3.326 1.395 0.500 C15 7CE 7 7CE C10 C10 C 0 1 Y N N -1.424 -10.554 -15.575 3.430 0.031 0.266 C10 7CE 8 7CE N3 N3 N 0 1 N N N -1.151 -10.696 -16.965 2.295 -0.784 0.351 N3 7CE 9 7CE C2 C2 C 0 1 Y N N -0.287 -11.583 -17.659 1.029 -0.238 0.154 C2 7CE 10 7CE N N N 0 1 Y N N -0.265 -11.487 -19.066 0.920 1.024 -0.243 N 7CE 11 7CE C1 C1 C 0 1 Y N N 0.423 -12.420 -19.783 -0.250 1.596 -0.447 C1 7CE 12 7CE C3 C3 C 0 1 Y N N 0.407 -12.592 -16.955 -0.091 -1.026 0.371 C3 7CE 13 7CE C4 C4 C 0 1 Y N N 1.085 -13.554 -17.748 -1.350 -0.471 0.171 C4 7CE 14 7CE N1 N1 N 0 1 Y N N 1.772 -14.696 -17.365 -2.634 -0.942 0.286 N1 7CE 15 7CE C5 C5 C 0 1 Y N N 2.225 -15.315 -18.557 -3.530 0.055 -0.042 C5 7CE 16 7CE C6 C6 C 0 1 Y N N 1.824 -14.580 -19.661 -2.850 1.184 -0.374 C6 7CE 17 7CE C C C 0 1 Y N N 1.104 -13.476 -19.183 -1.427 0.877 -0.247 C 7CE 18 7CE C7 C7 C 0 1 Y N N 2.993 -16.541 -18.565 -4.995 -0.082 -0.034 C7 7CE 19 7CE C9 C9 C 0 1 Y N N 3.687 -17.212 -17.575 -5.902 0.881 -0.352 C9 7CE 20 7CE N2 N2 N 0 1 Y N N 4.175 -18.409 -18.155 -7.124 0.345 -0.216 N2 7CE 21 7CE C8 C8 C 0 1 Y N N 3.784 -18.405 -19.434 -7.001 -0.895 0.168 C8 7CE 22 7CE O O O 0 1 Y N N 3.059 -17.288 -19.747 -5.699 -1.191 0.285 O 7CE 23 7CE H161 H161 H 0 0 N N N -1.311 -6.110 -16.334 6.023 -3.440 -0.748 H161 7CE 24 7CE H162 H162 H 0 0 N N N -2.729 -6.819 -15.489 6.434 -1.882 -1.505 H162 7CE 25 7CE H163 H163 H 0 0 N N N -1.199 -6.533 -14.592 6.763 -2.146 0.224 H163 7CE 26 7CE H12 H12 H 0 1 N N N -1.810 -8.008 -13.256 6.746 -0.141 -0.384 H12 7CE 27 7CE H13 H13 H 0 1 N N N -2.065 -9.971 -11.739 6.547 2.278 0.024 H13 7CE 28 7CE H14 H14 H 0 1 N N N -1.900 -12.282 -12.646 4.364 3.260 0.588 H14 7CE 29 7CE H15 H15 H 0 1 N N N -1.533 -12.668 -15.065 2.368 1.829 0.747 H15 7CE 30 7CE H3 H3 H 0 1 N N N -1.654 -10.063 -17.553 2.390 -1.729 0.548 H3 7CE 31 7CE HA HA H 0 1 N N N 0.421 -12.629 -15.876 0.012 -2.052 0.689 HA 7CE 32 7CE H1 H1 H 0 1 N N N 0.441 -12.337 -20.860 -0.296 2.625 -0.769 H1 7CE 33 7CE HB HB H 0 1 N N N 1.919 -15.020 -16.430 -2.876 -1.842 0.558 HB 7CE 34 7CE H6 H6 H 0 1 N N N 2.028 -14.814 -20.696 -3.279 2.128 -0.676 H6 7CE 35 7CE H9 H9 H 0 1 N N N 3.830 -16.886 -16.555 -5.679 1.893 -0.658 H9 7CE 36 7CE H8 H8 H 0 1 N N N 4.014 -19.192 -20.137 -7.818 -1.575 0.359 H8 7CE 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 7CE C16 O1 SING N N 1 7CE O1 C11 SING N N 2 7CE C11 C12 SING Y N 3 7CE C11 C10 DOUB Y N 4 7CE C12 C13 DOUB Y N 5 7CE C13 C14 SING Y N 6 7CE C14 C15 DOUB Y N 7 7CE C15 C10 SING Y N 8 7CE C10 N3 SING N N 9 7CE N3 C2 SING N N 10 7CE C2 N DOUB Y N 11 7CE C2 C3 SING Y N 12 7CE N C1 SING Y N 13 7CE C1 C DOUB Y N 14 7CE C3 C4 DOUB Y N 15 7CE C4 N1 SING Y N 16 7CE C4 C SING Y N 17 7CE N1 C5 SING Y N 18 7CE C5 C6 DOUB Y N 19 7CE C5 C7 SING N N 20 7CE C6 C SING Y N 21 7CE C7 C9 DOUB Y N 22 7CE C7 O SING Y N 23 7CE C9 N2 SING Y N 24 7CE N2 C8 DOUB Y N 25 7CE C8 O SING Y N 26 7CE C16 H161 SING N N 27 7CE C16 H162 SING N N 28 7CE C16 H163 SING N N 29 7CE C12 H12 SING N N 30 7CE C13 H13 SING N N 31 7CE C14 H14 SING N N 32 7CE C15 H15 SING N N 33 7CE N3 H3 SING N N 34 7CE C3 HA SING N N 35 7CE C1 H1 SING N N 36 7CE N1 HB SING N N 37 7CE C6 H6 SING N N 38 7CE C9 H9 SING N N 39 7CE C8 H8 SING N N 40 # 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 7CE SMILES ACDLabs 12.01 "n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4" 7CE InChI InChI 1.03 "InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-12(15)21-17-7-13-11(8-19-17)6-14(20-13)16-9-18-10-23-16/h2-10,20H,1H3,(H,19,21)" 7CE InChIKey InChI 1.03 OYEYZLGQJNQHMY-UHFFFAOYSA-N 7CE SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1Nc2cc3[nH]c(cc3cn2)c4ocnc4" 7CE SMILES CACTVS 3.385 "COc1ccccc1Nc2cc3[nH]c(cc3cn2)c4ocnc4" 7CE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccccc1Nc2cc3c(cc([nH]3)c4cnco4)cn2" 7CE SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccccc1Nc2cc3c(cc([nH]3)c4cnco4)cn2" # 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 7CE "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 7CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CE "Create component" 2013-09-05 EBI 7CE "Initial release" 2013-12-04 RCSB 7CE "Modify descriptor" 2014-09-05 RCSB #