data_7S1 # _chem_comp.id 7S1 _chem_comp.name "N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "antagonist A804598" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 315.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7S1 _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 5U1V _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 7S1 C10 C1 C 0 1 N N N -3.952 -15.658 -15.706 0.299 0.622 -0.194 C10 7S1 1 7S1 C15 C2 C 0 1 Y N N -3.142 -17.213 -17.579 -1.918 0.594 -0.877 C15 7S1 2 7S1 C17 C3 C 0 1 Y N N -3.723 -18.360 -19.637 -3.916 1.935 -0.737 C17 7S1 3 7S1 C20 C4 C 0 1 Y N N -2.871 -18.476 -16.948 -2.698 -0.561 -0.439 C20 7S1 4 7S1 C21 C5 C 0 1 Y N N -2.448 -18.495 -15.616 -2.116 -1.826 -0.286 C21 7S1 5 7S1 C22 C6 C 0 1 Y N N -2.186 -19.695 -15.010 -2.915 -2.857 0.129 C22 7S1 6 7S1 C01 C7 C 0 1 N N N -5.204 -12.757 -14.441 2.900 2.215 0.790 C01 7S1 7 7S1 C02 C8 C 0 1 N N R -4.455 -13.980 -13.947 2.626 0.723 0.588 C02 7S1 8 7S1 C03 C9 C 0 1 Y N N -3.334 -13.622 -12.951 3.905 0.024 0.208 C03 7S1 9 7S1 C04 C10 C 0 1 Y N N -2.275 -12.835 -13.397 4.366 0.085 -1.094 C04 7S1 10 7S1 C05 C11 C 0 1 Y N N -1.245 -12.506 -12.530 5.540 -0.556 -1.443 C05 7S1 11 7S1 C06 C12 C 0 1 Y N N -1.264 -12.978 -11.223 6.253 -1.259 -0.490 C06 7S1 12 7S1 C07 C13 C 0 1 Y N N -2.314 -13.772 -10.780 5.793 -1.319 0.812 C07 7S1 13 7S1 C08 C14 C 0 1 Y N N -3.351 -14.101 -11.653 4.621 -0.674 1.162 C08 7S1 14 7S1 N09 N1 N 0 1 N N N -3.707 -14.594 -15.037 1.638 0.549 -0.480 N09 7S1 15 7S1 N11 N2 N 0 1 N N N -5.104 -16.575 -15.573 -0.117 0.860 1.096 N11 7S1 16 7S1 C12 C15 C 0 1 N N N -6.238 -16.464 -14.652 -1.432 1.054 1.359 C12 7S1 17 7S1 N13 N3 N 0 1 N N N -7.141 -16.376 -13.967 -2.535 1.217 1.579 N13 7S1 18 7S1 N14 N4 N 0 1 N N N -2.949 -15.996 -16.751 -0.587 0.471 -1.153 N14 7S1 19 7S1 C16 C16 C 0 1 Y N N -3.563 -17.159 -18.907 -2.561 1.818 -1.013 C16 7S1 20 7S1 C18 C17 C 0 1 Y N N -3.458 -19.592 -19.023 -4.659 0.875 -0.317 C18 7S1 21 7S1 C19 C18 C 0 1 Y N N -3.024 -19.634 -17.652 -4.078 -0.394 -0.162 C19 7S1 22 7S1 C23 C19 C 0 1 Y N N -2.350 -20.885 -15.740 -4.263 -2.630 0.385 C23 7S1 23 7S1 N24 N5 N 0 1 Y N N -2.759 -20.859 -17.038 -4.801 -1.441 0.250 N24 7S1 24 7S1 H1 H1 H 0 1 N N N -4.049 -18.328 -20.666 -4.391 2.899 -0.845 H1 7S1 25 7S1 H2 H2 H 0 1 N N N -2.329 -17.571 -15.069 -1.067 -1.983 -0.489 H2 7S1 26 7S1 H3 H3 H 0 1 N N N -1.857 -19.727 -13.982 -2.499 -3.845 0.258 H3 7S1 27 7S1 H4 H4 H 0 1 N N N -5.762 -12.307 -13.607 3.286 2.642 -0.136 H4 7S1 28 7S1 H5 H5 H 0 1 N N N -4.487 -12.024 -14.840 1.975 2.721 1.065 H5 7S1 29 7S1 H6 H6 H 0 1 N N N -5.906 -13.053 -15.235 3.635 2.345 1.584 H6 7S1 30 7S1 H7 H7 H 0 1 N N N -5.152 -14.697 -13.488 2.239 0.297 1.513 H7 7S1 31 7S1 H8 H8 H 0 1 N N N -2.256 -12.481 -14.417 3.809 0.634 -1.839 H8 7S1 32 7S1 H9 H9 H 0 1 N N N -0.430 -11.884 -12.869 5.899 -0.509 -2.460 H9 7S1 33 7S1 H10 H10 H 0 1 N N N -0.459 -12.726 -10.549 7.169 -1.761 -0.762 H10 7S1 34 7S1 H11 H11 H 0 1 N N N -2.328 -14.134 -9.762 6.350 -1.869 1.557 H11 7S1 35 7S1 H12 H12 H 0 1 N N N -4.164 -14.727 -11.317 4.263 -0.719 2.180 H12 7S1 36 7S1 H13 H13 H 0 1 N N N -2.874 -14.109 -15.304 1.931 0.381 -1.389 H13 7S1 37 7S1 H14 H14 H 0 1 N N N -5.110 -17.366 -16.185 0.531 0.889 1.817 H14 7S1 38 7S1 H15 H15 H 0 1 N N N -3.766 -16.207 -19.375 -2.003 2.684 -1.336 H15 7S1 39 7S1 H16 H16 H 0 1 N N N -3.580 -20.510 -19.579 -5.711 1.009 -0.112 H16 7S1 40 7S1 H17 H17 H 0 1 N N N -2.149 -21.833 -15.264 -4.882 -3.453 0.712 H17 7S1 41 # # 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 7S1 C17 C18 DOUB Y N 1 7S1 C17 C16 SING Y N 2 7S1 C18 C19 SING Y N 3 7S1 C16 C15 DOUB Y N 4 7S1 C19 N24 DOUB Y N 5 7S1 C19 C20 SING Y N 6 7S1 C15 C20 SING Y N 7 7S1 C15 N14 SING N N 8 7S1 N24 C23 SING Y N 9 7S1 C20 C21 DOUB Y N 10 7S1 N14 C10 DOUB N N 11 7S1 C23 C22 DOUB Y N 12 7S1 C10 N11 SING N N 13 7S1 C10 N09 SING N N 14 7S1 C21 C22 SING Y N 15 7S1 N11 C12 SING N N 16 7S1 N09 C02 SING N N 17 7S1 C12 N13 TRIP N N 18 7S1 C01 C02 SING N N 19 7S1 C02 C03 SING N N 20 7S1 C04 C03 DOUB Y N 21 7S1 C04 C05 SING Y N 22 7S1 C03 C08 SING Y N 23 7S1 C05 C06 DOUB Y N 24 7S1 C08 C07 DOUB Y N 25 7S1 C06 C07 SING Y N 26 7S1 C17 H1 SING N N 27 7S1 C21 H2 SING N N 28 7S1 C22 H3 SING N N 29 7S1 C01 H4 SING N N 30 7S1 C01 H5 SING N N 31 7S1 C01 H6 SING N N 32 7S1 C02 H7 SING N N 33 7S1 C04 H8 SING N N 34 7S1 C05 H9 SING N N 35 7S1 C06 H10 SING N N 36 7S1 C07 H11 SING N N 37 7S1 C08 H12 SING N N 38 7S1 N09 H13 SING N N 39 7S1 N11 H14 SING N N 40 7S1 C16 H15 SING N N 41 7S1 C18 H16 SING N N 42 7S1 C23 H17 SING N N 43 # # 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 7S1 SMILES ACDLabs 12.01 "C(\NC#N)(NC(C)c1ccccc1)=N\c3c2cccnc2ccc3" 7S1 InChI InChI 1.03 "InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m1/s1" 7S1 InChIKey InChI 1.03 PQYCRDPLPKGSME-CQSZACIVSA-N 7S1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3" 7S1 SMILES CACTVS 3.385 "C[CH](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3" 7S1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccccc1)N/C(=N/c2cccc3c2cccn3)/NC#N" 7S1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)NC(=Nc2cccc3c2cccn3)NC#N" # # 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 7S1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine" 7S1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-cyano-3-[(1~{R})-1-phenylethyl]-2-quinolin-5-yl-guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7S1 "Create component" 2016-12-02 RCSB 7S1 "Initial release" 2017-01-04 RCSB 7S1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7S1 _pdbx_chem_comp_synonyms.name "antagonist A804598" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##