data_6H8 # _chem_comp.id 6H8 _chem_comp.name "N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-11 _chem_comp.pdbx_modified_date 2017-05-19 _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 204.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6H8 _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 5J9O _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 6H8 C2 C1 C 0 1 Y N N 12.614 19.034 90.003 -0.669 0.066 0.167 C2 6H8 1 6H8 C4 C2 C 0 1 Y N N 12.204 18.554 92.310 1.603 -0.698 0.221 C4 6H8 2 6H8 C5 C3 C 0 1 N N N 11.385 18.376 94.695 3.507 0.737 -0.098 C5 6H8 3 6H8 C6 C4 C 0 1 Y N N 13.579 18.541 92.554 1.178 -1.995 -0.056 C6 6H8 4 6H8 C1 C5 C 0 1 Y N N 13.592 19.728 88.224 -2.874 0.027 -0.039 C1 6H8 5 6H8 C3 C6 C 0 1 Y N N 11.715 18.736 91.021 0.682 0.331 0.333 C3 6H8 6 6H8 C8 C7 C 0 1 Y N N 13.982 19.052 90.273 -1.100 -1.240 -0.112 C8 6H8 7 6H8 N4 N1 N 0 1 N N N 12.509 18.789 95.244 2.773 1.546 -0.809 N4 6H8 8 6H8 N3 N2 N 0 1 N N N 10.237 18.103 95.454 4.819 1.052 0.167 N3 6H8 9 6H8 N2 N3 N 0 1 N N N 11.250 18.392 93.342 2.969 -0.433 0.388 N2 6H8 10 6H8 C7 C8 C 0 1 Y N N 14.482 18.774 91.531 -0.161 -2.269 -0.222 C7 6H8 11 6H8 N1 N4 N 0 1 Y N N 12.387 19.460 88.696 -1.811 0.849 0.208 N1 6H8 12 6H8 N5 N5 N 0 1 Y N N 14.585 19.490 89.111 -2.456 -1.200 -0.222 N5 6H8 13 6H8 N N6 N 0 1 N N N 13.793 20.236 87.013 -4.194 0.430 -0.084 N 6H8 14 6H8 C C9 C 0 1 N N N 12.718 20.493 86.073 -4.539 1.835 0.143 C 6H8 15 6H8 H1 H1 H 0 1 N N N 13.942 18.347 93.552 1.903 -2.791 -0.141 H1 6H8 16 6H8 H2 H2 H 0 1 N N N 10.659 18.648 90.815 1.015 1.335 0.547 H2 6H8 17 6H8 H3 H3 H 0 1 N N N 12.431 18.877 96.237 3.152 2.370 -1.152 H3 6H8 18 6H8 H4 H4 H 0 1 N N N 10.254 18.220 96.447 5.178 1.909 -0.113 H4 6H8 19 6H8 H5 H5 H 0 1 N N N 9.401 17.791 95.002 5.386 0.417 0.632 H5 6H8 20 6H8 H6 H6 H 0 1 N N N 10.312 18.267 93.020 3.535 -1.074 0.846 H6 6H8 21 6H8 H7 H7 H 0 1 N N N 15.546 18.740 91.711 -0.484 -3.276 -0.437 H7 6H8 22 6H8 H8 H8 H 0 1 N N N 11.510 19.544 88.222 -1.849 1.803 0.377 H8 6H8 23 6H8 H10 H10 H 0 1 N N N 14.418 19.607 86.551 -4.892 -0.218 -0.266 H10 6H8 24 6H8 H11 H11 H 0 1 N N N 13.134 20.912 85.145 -4.206 2.135 1.137 H11 6H8 25 6H8 H12 H12 H 0 1 N N N 12.195 19.552 85.848 -4.049 2.456 -0.607 H12 6H8 26 6H8 H13 H13 H 0 1 N N N 12.010 21.210 86.513 -5.619 1.960 0.069 H13 6H8 27 # 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 6H8 C N SING N N 1 6H8 N C1 SING N N 2 6H8 C1 N1 SING Y N 3 6H8 C1 N5 DOUB Y N 4 6H8 N1 C2 SING Y N 5 6H8 N5 C8 SING Y N 6 6H8 C2 C8 DOUB Y N 7 6H8 C2 C3 SING Y N 8 6H8 C8 C7 SING Y N 9 6H8 C3 C4 DOUB Y N 10 6H8 C7 C6 DOUB Y N 11 6H8 C4 C6 SING Y N 12 6H8 C4 N2 SING N N 13 6H8 N2 C5 SING N N 14 6H8 C5 N4 DOUB N N 15 6H8 C5 N3 SING N N 16 6H8 C6 H1 SING N N 17 6H8 C3 H2 SING N N 18 6H8 N4 H3 SING N N 19 6H8 N3 H4 SING N N 20 6H8 N3 H5 SING N N 21 6H8 N2 H6 SING N N 22 6H8 C7 H7 SING N N 23 6H8 N1 H8 SING N N 24 6H8 N H10 SING N N 25 6H8 C H11 SING N N 26 6H8 C H12 SING N N 27 6H8 C H13 SING N N 28 # 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 6H8 SMILES ACDLabs 12.01 "c12c(ccc(NC(=N)\N)c1)nc(n2)NC" 6H8 InChI InChI 1.03 "InChI=1S/C9H12N6/c1-12-9-14-6-3-2-5(13-8(10)11)4-7(6)15-9/h2-4H,1H3,(H4,10,11,13)(H2,12,14,15)" 6H8 InChIKey InChI 1.03 VXGAAYFONQATFF-UHFFFAOYSA-N 6H8 SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc(NC(N)=N)ccc2n1" 6H8 SMILES CACTVS 3.385 "CNc1[nH]c2cc(NC(N)=N)ccc2n1" 6H8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/N)\Nc1ccc2c(c1)[nH]c(n2)NC" 6H8 SMILES "OpenEye OEToolkits" 2.0.4 "CNc1[nH]c2cc(ccc2n1)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 6H8 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(methylamino)-1H-benzimidazol-6-yl]guanidine" 6H8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[2-(methylamino)-3~{H}-benzimidazol-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 6H8 "Other modification" 2016-04-11 EBI 6H8 "Initial release" 2017-05-24 RCSB #