data_6S0 # _chem_comp.id 6S0 _chem_comp.name "2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-09 _chem_comp.pdbx_modified_date 2016-10-21 _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 269.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6S0 _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 5L99 _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 6S0 C01 C1 C 0 1 N N N -29.804 -11.721 -1.143 0.847 -0.894 2.269 C01 6S0 1 6S0 C02 C2 C 0 1 N N S -29.352 -10.353 -0.658 0.664 -0.626 0.774 C02 6S0 2 6S0 N03 N1 N 0 1 N N N -28.222 -10.502 0.201 1.637 0.378 0.335 N03 6S0 3 6S0 C04 C3 C 0 1 Y N N -27.293 -9.399 0.428 2.927 -0.013 -0.030 C04 6S0 4 6S0 C05 C4 C 0 1 Y N N -25.905 -9.631 0.826 3.858 0.930 -0.447 C05 6S0 5 6S0 C06 C5 C 0 1 N N N -25.383 -11.070 1.018 3.470 2.385 -0.507 C06 6S0 6 6S0 N07 N2 N 0 1 Y N N -25.057 -8.643 1.041 5.077 0.565 -0.791 N07 6S0 7 6S0 C08 C6 C 0 1 Y N N -25.428 -7.372 0.896 5.461 -0.696 -0.754 C08 6S0 8 6S0 C09 C7 C 0 1 Y N N -26.732 -7.025 0.522 4.592 -1.692 -0.350 C09 6S0 9 6S0 C10 C8 C 0 1 Y N N -27.698 -8.083 0.278 3.302 -1.353 0.026 C10 6S0 10 6S0 C11 C9 C 0 1 Y N N -30.494 -9.682 0.048 -0.732 -0.116 0.522 C11 6S0 11 6S0 C12 C10 C 0 1 Y N N -30.712 -9.859 1.431 -1.712 -0.967 0.052 C12 6S0 12 6S0 C13 C11 C 0 1 Y N N -31.850 -9.162 2.037 -2.995 -0.456 -0.169 C13 6S0 13 6S0 C14 C12 C 0 1 Y N N -32.658 -8.367 1.242 -3.250 0.894 0.090 C14 6S0 14 6S0 C15 C13 C 0 1 Y N N -33.797 -7.705 1.996 -4.631 1.245 -0.195 C15 6S0 15 6S0 C16 C14 C 0 1 Y N N -33.734 -8.088 3.373 -5.378 0.250 -0.637 C16 6S0 16 6S0 S17 S1 S 0 1 Y N N -32.439 -9.099 3.592 -4.458 -1.238 -0.752 S17 6S0 17 6S0 N18 N3 N 0 1 Y N N -32.417 -8.216 -0.102 -2.254 1.675 0.548 N18 6S0 18 6S0 C19 C15 C 0 1 Y N N -31.393 -8.835 -0.680 -1.049 1.212 0.765 C19 6S0 19 6S0 H1 H1 H 0 1 N N N -28.972 -12.220 -1.662 0.691 0.031 2.826 H1 6S0 20 6S0 H2 H2 H 0 1 N N N -30.117 -12.330 -0.282 0.123 -1.640 2.595 H2 6S0 21 6S0 H3 H3 H 0 1 N N N -30.650 -11.603 -1.836 1.856 -1.262 2.451 H3 6S0 22 6S0 H4 H4 H 0 1 N N N -29.075 -9.748 -1.534 0.819 -1.550 0.217 H4 6S0 23 6S0 H5 H5 H 0 1 N N N -28.580 -10.760 1.098 1.385 1.314 0.298 H5 6S0 24 6S0 H6 H6 H 0 1 N N N -24.326 -11.040 1.321 3.688 2.859 0.450 H6 6S0 25 6S0 H7 H7 H 0 1 N N N -25.974 -11.573 1.798 4.038 2.880 -1.295 H7 6S0 26 6S0 H8 H8 H 0 1 N N N -25.477 -11.623 0.072 2.405 2.468 -0.720 H8 6S0 27 6S0 H9 H9 H 0 1 N N N -24.705 -6.589 1.071 6.469 -0.954 -1.044 H9 6S0 28 6S0 H10 H10 H 0 1 N N N -27.015 -5.988 0.417 4.916 -2.722 -0.323 H10 6S0 29 6S0 H11 H11 H 0 1 N N N -28.711 -7.848 -0.014 2.603 -2.110 0.350 H11 6S0 30 6S0 H12 H12 H 0 1 N N N -30.062 -10.487 2.023 -1.492 -2.007 -0.143 H12 6S0 31 6S0 H13 H13 H 0 1 N N N -34.537 -7.049 1.562 -5.017 2.243 -0.055 H13 6S0 32 6S0 H14 H14 H 0 1 N N N -34.419 -7.770 4.145 -6.423 0.342 -0.894 H14 6S0 33 6S0 H15 H15 H 0 1 N N N -31.232 -8.695 -1.739 -0.284 1.880 1.133 H15 6S0 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 6S0 C01 C02 SING N N 1 6S0 C19 N18 DOUB Y N 2 6S0 C19 C11 SING Y N 3 6S0 C02 C11 SING N N 4 6S0 C02 N03 SING N N 5 6S0 N18 C14 SING Y N 6 6S0 C11 C12 DOUB Y N 7 6S0 N03 C04 SING N N 8 6S0 C10 C04 DOUB Y N 9 6S0 C10 C09 SING Y N 10 6S0 C04 C05 SING Y N 11 6S0 C09 C08 DOUB Y N 12 6S0 C05 C06 SING N N 13 6S0 C05 N07 DOUB Y N 14 6S0 C08 N07 SING Y N 15 6S0 C14 C15 SING Y N 16 6S0 C14 C13 DOUB Y N 17 6S0 C12 C13 SING Y N 18 6S0 C15 C16 DOUB Y N 19 6S0 C13 S17 SING Y N 20 6S0 C16 S17 SING Y N 21 6S0 C01 H1 SING N N 22 6S0 C01 H2 SING N N 23 6S0 C01 H3 SING N N 24 6S0 C02 H4 SING N N 25 6S0 N03 H5 SING N N 26 6S0 C06 H6 SING N N 27 6S0 C06 H7 SING N N 28 6S0 C06 H8 SING N N 29 6S0 C08 H9 SING N N 30 6S0 C09 H10 SING N N 31 6S0 C10 H11 SING N N 32 6S0 C12 H12 SING N N 33 6S0 C15 H13 SING N N 34 6S0 C16 H14 SING N N 35 6S0 C19 H15 SING N N 36 # 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 6S0 InChI InChI 1.03 "InChI=1S/C15H15N3S/c1-10(18-13-4-3-6-16-11(13)2)12-8-15-14(17-9-12)5-7-19-15/h3-10,18H,1-2H3/t10-/m0/s1" 6S0 InChIKey InChI 1.03 BHXCHKMTMFQWLX-JTQLQIEISA-N 6S0 SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1cccnc1C)c2cnc3ccsc3c2" 6S0 SMILES CACTVS 3.385 "C[CH](Nc1cccnc1C)c2cnc3ccsc3c2" 6S0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)N[C@@H](C)c2cc3c(ccs3)nc2" 6S0 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)NC(C)c2cc3c(ccs3)nc2" # 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 6S0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-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 6S0 "Create component" 2016-06-09 EBI 6S0 "Initial release" 2016-10-26 RCSB #