data_G7N # _chem_comp.id G7N _chem_comp.name "(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-30 _chem_comp.pdbx_modified_date 2019-02-15 _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 347.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7N _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 6HIA _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 G7N N N1 N 0 1 N N N 30.619 -41.795 152.246 -5.181 0.476 0.165 N G7N 1 G7N CA C1 C 0 1 N N R 31.270 -42.597 151.199 -4.307 -0.678 -0.063 CA G7N 2 G7N C C2 C 0 1 N N N 30.287 -43.515 150.453 -2.868 -0.245 0.040 C G7N 3 G7N O O1 O 0 1 N N N 30.710 -44.575 149.993 -2.598 0.913 0.279 O G7N 4 G7N CB C3 C 0 1 N N N 31.931 -41.638 150.206 -4.594 -1.750 0.990 CB G7N 5 G7N CAB C4 C 0 1 Y N N 25.250 -47.734 146.120 5.532 0.212 -0.764 CAB G7N 6 G7N CAC C5 C 0 1 Y N N 25.656 -46.514 146.647 4.146 0.307 -0.806 CAC G7N 7 G7N CAD C6 C 0 1 Y N N 26.192 -46.453 147.926 3.399 -0.515 0.046 CAD G7N 8 G7N CAE C7 C 0 1 Y N N 26.603 -45.335 148.537 1.925 -0.456 0.044 CAE G7N 9 G7N CAG C8 C 0 1 Y N N 28.057 -43.760 149.723 -0.554 -0.747 -0.040 CAG G7N 10 G7N CAL C9 C 0 1 N N N 30.000 -42.300 153.320 -6.452 0.489 -0.359 CAL G7N 11 G7N CAN C10 C 0 1 Y N N 25.389 -48.915 146.851 6.122 -0.690 0.115 CAN G7N 12 G7N CAP C11 C 0 1 Y N N 26.329 -47.628 148.657 4.073 -1.393 0.899 CAP G7N 13 G7N CAQ C12 C 0 1 Y N N 25.949 -44.221 148.981 1.157 0.670 0.267 CAQ G7N 14 G7N CAV C13 C 0 1 N N N 23.562 -44.788 148.355 0.829 3.155 0.634 CAV G7N 15 G7N CAW C14 C 0 1 N N N 24.649 -43.834 148.866 1.720 1.944 0.533 CAW G7N 16 G7N NAA N2 N 0 1 N N N 24.737 -47.779 144.896 6.321 1.007 -1.599 NAA G7N 17 G7N NAH N3 N 0 1 N N N 29.015 -43.051 150.338 -1.880 -1.145 -0.135 NAH G7N 18 G7N NAM N4 N 0 1 N N N 29.915 -43.626 153.488 -7.232 1.513 -0.152 NAM G7N 19 G7N NAO N5 N 0 1 Y N N 25.929 -48.857 148.129 5.388 -1.450 0.904 NAO G7N 20 G7N NAR N6 N 0 1 Y N N 26.784 -43.357 149.618 -0.159 0.458 0.210 NAR G7N 21 G7N NAU N7 N 0 1 N N N 29.457 -41.468 154.216 -6.902 -0.577 -1.100 NAU G7N 22 G7N OAX O2 O 0 1 N N N 24.307 -42.706 149.220 2.920 2.059 0.679 OAX G7N 23 G7N SAF S1 S 0 1 Y N N 28.177 -45.229 148.985 0.834 -1.808 -0.252 SAF G7N 24 G7N H1 H1 H 0 1 N N N 30.640 -40.800 152.148 -4.864 1.229 0.688 H1 G7N 25 G7N H2 H2 H 0 1 N N N 32.052 -43.222 151.654 -4.495 -1.085 -1.056 H2 G7N 26 G7N H3 H3 H 0 1 N N N 32.634 -40.982 150.741 -5.635 -2.063 0.916 H3 G7N 27 G7N H4 H4 H 0 1 N N N 32.476 -42.216 149.445 -3.944 -2.608 0.821 H4 G7N 28 G7N H5 H5 H 0 1 N N N 31.158 -41.026 149.717 -4.407 -1.343 1.984 H5 G7N 29 G7N H6 H6 H 0 1 N N N 25.554 -45.613 146.061 3.658 0.998 -1.478 H6 G7N 30 G7N H7 H7 H 0 1 N N N 25.081 -49.860 146.429 7.199 -0.769 0.151 H7 G7N 31 G7N H8 H8 H 0 1 N N N 26.752 -47.589 149.650 3.508 -2.033 1.561 H8 G7N 32 G7N H9 H9 H 0 1 N N N 22.585 -44.283 148.387 0.507 3.284 1.667 H9 G7N 33 G7N H10 H10 H 0 1 N N N 23.789 -45.081 147.319 1.380 4.039 0.312 H10 G7N 34 G7N H11 H11 H 0 1 N N N 23.532 -45.684 148.992 -0.043 3.018 -0.005 H11 G7N 35 G7N H12 H12 H 0 1 N N N 24.498 -48.723 144.669 5.903 1.630 -2.213 H12 G7N 36 G7N H13 H13 H 0 1 N N N 23.917 -47.209 144.857 7.288 0.935 -1.565 H13 G7N 37 G7N H14 H14 H 0 1 N N N 28.787 -42.156 150.722 -2.095 -2.071 -0.326 H14 G7N 38 G7N H15 H15 H 0 1 N N N 29.420 -43.867 154.323 -8.129 1.523 -0.521 H15 G7N 39 G7N H16 H16 H 0 1 N N N 28.984 -41.835 155.017 -6.322 -1.340 -1.254 H16 G7N 40 G7N H17 H17 H 0 1 N N N 29.524 -40.479 154.085 -7.799 -0.568 -1.469 H17 G7N 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 G7N NAA CAB SING N N 1 G7N CAB CAC DOUB Y N 2 G7N CAB CAN SING Y N 3 G7N CAC CAD SING Y N 4 G7N CAN NAO DOUB Y N 5 G7N CAD CAE SING N N 6 G7N CAD CAP DOUB Y N 7 G7N NAO CAP SING Y N 8 G7N CAV CAW SING N N 9 G7N CAE CAQ DOUB Y N 10 G7N CAE SAF SING Y N 11 G7N CAW CAQ SING N N 12 G7N CAW OAX DOUB N N 13 G7N CAQ NAR SING Y N 14 G7N SAF CAG SING Y N 15 G7N NAR CAG DOUB Y N 16 G7N CAG NAH SING N N 17 G7N O C DOUB N N 18 G7N CB CA SING N N 19 G7N NAH C SING N N 20 G7N C CA SING N N 21 G7N CA N SING N N 22 G7N N CAL SING N N 23 G7N CAL NAM DOUB N N 24 G7N CAL NAU SING N N 25 G7N N H1 SING N N 26 G7N CA H2 SING N N 27 G7N CB H3 SING N N 28 G7N CB H4 SING N N 29 G7N CB H5 SING N N 30 G7N CAC H6 SING N N 31 G7N CAN H7 SING N N 32 G7N CAP H8 SING N N 33 G7N CAV H9 SING N N 34 G7N CAV H10 SING N N 35 G7N CAV H11 SING N N 36 G7N NAA H12 SING N N 37 G7N NAA H13 SING N N 38 G7N NAH H14 SING N N 39 G7N NAM H15 SING N N 40 G7N NAU H16 SING N N 41 G7N NAU H17 SING N N 42 # 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 G7N InChI InChI 1.03 "InChI=1S/C14H17N7O2S/c1-6(19-13(16)17)12(23)21-14-20-10(7(2)22)11(24-14)8-3-9(15)5-18-4-8/h3-6H,15H2,1-2H3,(H4,16,17,19)(H,20,21,23)/t6-/m1/s1" G7N InChIKey InChI 1.03 GSSILESOVFXWIC-ZCFIWIBFSA-N G7N SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O" G7N SMILES CACTVS 3.385 "C[CH](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O" G7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C" G7N SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)NC(=N)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 G7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7N "Create component" 2018-08-30 EBI G7N "Initial release" 2019-02-20 RCSB #