data_HM9 # _chem_comp.id HM9 _chem_comp.name "6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CARBOTHIOIC S-ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H13 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 271.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HM9 _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 2YGJ _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 HM9 C C C 0 1 N N N Y N Y -3.788 2.005 5.535 -3.432 -1.223 -0.131 C HM9 1 HM9 SAE SAE S 0 1 N N N Y N Y -4.825 3.129 6.278 -2.914 -2.842 0.331 SAE HM9 2 HM9 CAC CAC C 0 1 Y N N N N N -3.675 0.636 5.995 -2.500 -0.086 -0.005 CAC HM9 3 HM9 NAB NAB N 0 1 Y N N N N N -4.479 0.277 7.059 -1.266 -0.282 0.458 NAB HM9 4 HM9 CAF CAF C 0 1 Y N N N N N -2.885 -0.308 5.348 -2.908 1.203 -0.377 CAF HM9 5 HM9 OAG OAG O 0 1 N N N N N N -2.118 -0.110 4.351 -4.159 1.408 -0.854 OAG HM9 6 HM9 NAH NAH N 0 1 Y N N N N N -2.895 -1.595 5.876 -2.066 2.220 -0.262 NAH HM9 7 HM9 CAI CAI C 0 1 Y N N N N N -3.667 -1.952 6.921 -0.842 2.016 0.205 CAI HM9 8 HM9 OAJ OAJ O 0 1 N N N N N N -3.641 -3.187 7.291 0.019 3.056 0.323 OAJ HM9 9 HM9 CAA CAA C 0 1 Y N N N N N -4.509 -0.984 7.529 -0.436 0.732 0.570 CAA HM9 10 HM9 CBW CBW C 0 1 N N N N N N -5.379 -1.329 8.666 0.959 0.505 1.095 CBW HM9 11 HM9 CBX CBX C 0 1 N N N N N N -4.714 -1.186 10.063 1.898 0.194 -0.072 CBX HM9 12 HM9 CBY CBY C 0 1 N N N N N N -5.744 -1.380 11.153 3.314 -0.036 0.461 CBY HM9 13 HM9 NBZ NBZ N 0 1 N N N N N N -5.191 -1.378 12.514 4.214 -0.333 -0.657 NBZ HM9 14 HM9 CCA CCA C 0 1 N N N N N N -4.914 -0.253 13.195 5.546 -0.577 -0.421 CCA HM9 15 HM9 NCC NCC N 0 1 N N N N N N -5.061 0.956 12.654 6.346 -0.842 -1.414 NCC HM9 16 HM9 NCB NCB N 0 1 N N N N N N -4.525 -0.328 14.463 6.034 -0.541 0.864 NCB HM9 17 HM9 OXT OXT O 0 1 N Y N Y N Y -3.122 2.363 4.440 -4.556 -1.042 -0.559 OXT HM9 18 HM9 HAE HAE H 0 1 N N N Y N Y -4.694 4.168 5.508 -4.091 -3.566 0.047 HAE HM9 19 HM9 HAG HAG H 0 1 N N N N N N -2.207 0.789 4.056 -4.811 1.614 -0.170 HAG HM9 20 HM9 HAJ HAJ H 0 1 N N N N N N -3.046 -3.673 6.732 -0.021 3.504 1.179 HAJ HM9 21 HM9 HBW1 HBW1 H 0 0 N N N N N N -6.249 -0.656 8.639 1.303 1.402 1.610 HBW1 HM9 22 HM9 HBW2 HBW2 H 0 0 N N N N N N -5.685 -2.379 8.547 0.954 -0.334 1.791 HBW2 HM9 23 HM9 HBX1 HBX1 H 0 0 N N N N N N -3.926 -1.946 10.169 1.554 -0.703 -0.587 HBX1 HM9 24 HM9 HBX2 HBX2 H 0 0 N N N N N N -4.275 -0.182 10.154 1.903 1.033 -0.768 HBX2 HM9 25 HM9 HBY1 HBY1 H 0 0 N N N N N N -6.470 -0.557 11.082 3.659 0.861 0.975 HBY1 HM9 26 HM9 HBY2 HBY2 H 0 0 N N N N N N -6.232 -2.352 10.988 3.309 -0.874 1.156 HBY2 HM9 27 HM9 HBZ HBZ H 0 1 N N N N N N -5.012 -2.257 12.956 3.869 -0.359 -1.563 HBZ HM9 28 HM9 HCC HCC H 0 1 N N N N N N -4.849 1.686 13.304 7.286 -1.014 -1.248 HCC HM9 29 HM9 HCB1 HCB1 H 0 0 N N N N N N -4.351 0.508 14.983 5.438 -0.344 1.604 HCB1 HM9 30 HM9 HCB2 HCB2 H 0 0 N N N N N N -4.406 -1.221 14.897 6.974 -0.713 1.031 HCB2 HM9 31 # 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 HM9 C SAE SING N N 1 HM9 C CAC SING N N 2 HM9 C OXT DOUB N N 3 HM9 CAC NAB DOUB Y N 4 HM9 CAC CAF SING Y N 5 HM9 NAB CAA SING Y N 6 HM9 CAF OAG SING N N 7 HM9 CAF NAH DOUB Y N 8 HM9 NAH CAI SING Y N 9 HM9 CAI OAJ SING N N 10 HM9 CAI CAA DOUB Y N 11 HM9 CAA CBW SING N N 12 HM9 CBW CBX SING N N 13 HM9 CBX CBY SING N N 14 HM9 CBY NBZ SING N N 15 HM9 NBZ CCA SING N N 16 HM9 CCA NCC DOUB N N 17 HM9 CCA NCB SING N N 18 HM9 SAE HAE SING N N 19 HM9 OAG HAG SING N N 20 HM9 OAJ HAJ SING N N 21 HM9 CBW HBW1 SING N N 22 HM9 CBW HBW2 SING N N 23 HM9 CBX HBX1 SING N N 24 HM9 CBX HBX2 SING N N 25 HM9 CBY HBY1 SING N N 26 HM9 CBY HBY2 SING N N 27 HM9 NBZ HBZ SING N N 28 HM9 NCC HCC SING N N 29 HM9 NCB HCB1 SING N N 30 HM9 NCB HCB2 SING N N 31 # 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 HM9 SMILES ACDLabs 12.01 "O=C(S)c1nc(c(O)nc1O)CCCNC(=[N@H])N" HM9 SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCCc1nc(C(S)=O)c(O)nc1O" HM9 SMILES CACTVS 3.370 "NC(=N)NCCCc1nc(C(S)=O)c(O)nc1O" HM9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N" HM9 SMILES "OpenEye OEToolkits" 1.7.0 "C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N" HM9 InChI InChI 1.03 "InChI=1S/C9H13N5O3S/c10-9(11)12-3-1-2-4-6(15)14-7(16)5(13-4)8(17)18/h1-3H2,(H,17,18)(H4,10,11,12)(H2,14,15,16)" HM9 InChIKey InChI 1.03 PSYKANVHSUDXBZ-UHFFFAOYSA-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 HM9 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(3-carbamimidamidopropyl)-3,5-dihydroxypyrazine-2-carbothioic S-acid" HM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-(3-carbamimidamidopropyl)-3,5-dihydroxy-pyrazine-2-carbothioic S-acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HM9 "Create component" 2011-04-18 EBI HM9 "Modify aromatic_flag" 2011-06-04 RCSB HM9 "Modify descriptor" 2011-06-04 RCSB HM9 "Modify backbone" 2023-11-03 PDBE #