data_950 # _chem_comp.id 950 _chem_comp.name "2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CRA_10950 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-14 _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 342.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 950 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1O2O _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 950 C1 C1 C 0 1 Y N N 44.188 -3.102 25.585 -4.590 -0.562 0.101 C1 950 1 950 C2 C2 C 0 1 Y N N 44.201 -1.681 25.563 -4.760 0.674 -0.539 C2 950 2 950 F2 F2 F 0 1 N N N 44.326 -0.935 24.375 -5.992 1.064 -0.933 F2 950 3 950 C3 C3 C 0 1 Y N N 44.059 -0.957 26.743 -3.675 1.493 -0.768 C3 950 4 950 C4 C4 C 0 1 Y N N 43.902 -1.637 27.917 -2.407 1.096 -0.364 C4 950 5 950 C5 C5 C 0 1 Y N N 43.881 -2.973 27.982 -2.224 -0.144 0.280 C5 950 6 950 C6 C6 C 0 1 Y N N 44.020 -3.747 26.838 -3.324 -0.970 0.510 C6 950 7 950 C7 C7 C 0 1 N N N 44.340 -3.852 24.387 -5.758 -1.433 0.342 C7 950 8 950 N1 N1 N 0 1 N N N 43.951 -5.106 24.282 -6.038 -1.844 1.578 N1 950 9 950 N2 N2 N 1 1 N N N 44.906 -3.274 23.369 -6.531 -1.808 -0.676 N2 950 10 950 N3 N3 N 0 1 Y N N 43.759 -1.226 29.123 -1.157 1.673 -0.446 N3 950 11 950 N4 N4 N 0 1 Y N N 43.723 -3.417 29.205 -0.900 -0.264 0.550 N4 950 12 950 C8 C8 C 0 1 Y N N 43.654 -2.277 29.877 -0.268 0.804 0.130 C8 950 13 950 "C1'" "C1'" C 0 1 Y N N 43.453 -2.195 31.269 1.187 1.035 0.253 "C1'" 950 14 950 "C2'" "C2'" C 0 1 Y N N 43.280 -3.368 32.006 1.671 2.303 0.579 "C2'" 950 15 950 "C3'" "C3'" C 0 1 Y N N 43.079 -3.307 33.385 3.029 2.514 0.693 "C3'" 950 16 950 "C4'" "C4'" C 0 1 Y N N 43.050 -2.099 34.042 3.917 1.473 0.487 "C4'" 950 17 950 "C5'" "C5'" C 0 1 Y N N 43.220 -0.915 33.343 3.451 0.209 0.164 "C5'" 950 18 950 "C6'" "C6'" C 0 1 Y N N 43.418 -0.957 31.957 2.085 -0.017 0.040 "C6'" 950 19 950 "O6'" "O6'" O -1 1 N N N 43.546 0.241 31.289 1.624 -1.255 -0.278 "O6'" 950 20 950 "O5'" "O5'" O 0 1 N N N 43.238 0.299 34.016 4.330 -0.809 -0.038 "O5'" 950 21 950 C10 C10 C 0 1 N N N 43.324 0.470 35.448 5.639 -0.268 0.152 C10 950 22 950 C20 C20 C 0 1 N N N 43.753 1.959 35.895 6.681 -1.368 -0.061 C20 950 23 950 C30 C30 C 0 1 N N N 44.792 1.884 37.050 6.642 -1.832 -1.518 C30 950 24 950 C40 C40 C 0 1 N N N 44.399 2.744 34.773 8.073 -0.823 0.264 C40 950 25 950 HC3 HC3 H 0 1 N N N 44.066 0.122 26.741 -3.811 2.444 -1.261 HC3 950 26 950 HC6 HC6 H 0 1 N N N 44.000 -4.825 26.916 -3.194 -1.922 1.003 HC6 950 27 950 HH11 HH11 H 0 0 N N N 43.587 -5.555 25.113 -5.475 -1.572 2.320 HH11 950 28 950 HH12 HH12 H 0 0 N N N 44.019 -5.691 23.477 -6.805 -2.416 1.737 HH12 950 29 950 HH21 HH21 H 0 0 N N N 45.290 -2.351 23.470 -7.340 -2.317 -0.509 HH21 950 30 950 HH22 HH22 H 0 0 N N N 45.045 -3.734 22.496 -6.286 -1.571 -1.584 HH22 950 31 950 HN3 HN3 H 0 1 N N N 43.729 -0.306 29.495 -0.946 2.535 -0.839 HN3 950 32 950 "HC2'" "HC2'" H 0 0 N N N 43.304 -4.329 31.515 0.982 3.119 0.741 "HC2'" 950 33 950 "HC3'" "HC3'" H 0 0 N N N 42.945 -4.216 33.950 3.400 3.496 0.945 "HC3'" 950 34 950 "HC4'" "HC4'" H 0 0 N N N 42.890 -2.085 35.110 4.979 1.647 0.579 "HC4'" 950 35 950 H10A H10A H 0 0 N N N 42.345 0.275 35.866 5.726 0.123 1.166 H10A 950 36 950 H10B H10B H 0 0 N N N 44.022 -0.253 35.843 5.808 0.536 -0.564 H10B 950 37 950 H20 H20 H 0 1 N N N 42.897 2.518 36.249 6.459 -2.211 0.594 H20 950 38 950 H30A H30A H 0 0 N N N 45.007 2.871 37.438 7.384 -2.615 -1.670 H30A 950 39 950 H30B H30B H 0 0 N N N 44.416 1.274 37.856 5.651 -2.221 -1.750 H30B 950 40 950 H30C H30C H 0 0 N N N 45.712 1.447 36.687 6.864 -0.989 -2.173 H30C 950 41 950 H40A H40A H 0 0 N N N 43.663 3.069 34.051 8.294 0.020 -0.391 H40A 950 42 950 H40B H40B H 0 0 N N N 44.896 3.615 35.176 8.100 -0.492 1.303 H40B 950 43 950 H40C H40C H 0 0 N N N 45.133 2.130 34.280 8.815 -1.606 0.112 H40C 950 44 # # 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 950 C1 C2 DOUB Y N 1 950 C1 C6 SING Y N 2 950 C1 C7 SING N N 3 950 C2 F2 SING N N 4 950 C2 C3 SING Y N 5 950 C3 C4 DOUB Y N 6 950 C3 HC3 SING N N 7 950 C4 C5 SING Y N 8 950 C4 N3 SING Y N 9 950 C5 C6 DOUB Y N 10 950 C5 N4 SING Y N 11 950 C6 HC6 SING N N 12 950 C7 N1 SING N N 13 950 C7 N2 DOUB N N 14 950 N1 HH11 SING N N 15 950 N1 HH12 SING N N 16 950 N2 HH21 SING N N 17 950 N2 HH22 SING N N 18 950 N3 C8 SING Y N 19 950 N3 HN3 SING N N 20 950 N4 C8 DOUB Y N 21 950 C8 "C1'" SING Y N 22 950 "C1'" "C2'" DOUB Y N 23 950 "C1'" "C6'" SING Y N 24 950 "C2'" "C3'" SING Y N 25 950 "C2'" "HC2'" SING N N 26 950 "C3'" "C4'" DOUB Y N 27 950 "C3'" "HC3'" SING N N 28 950 "C4'" "C5'" SING Y N 29 950 "C4'" "HC4'" SING N N 30 950 "C5'" "C6'" DOUB Y N 31 950 "C5'" "O5'" SING N N 32 950 "C6'" "O6'" SING N N 33 950 "O5'" C10 SING N N 34 950 C10 C20 SING N N 35 950 C10 H10A SING N N 36 950 C10 H10B SING N N 37 950 C20 C30 SING N N 38 950 C20 C40 SING N N 39 950 C20 H20 SING N N 40 950 C30 H30A SING N N 41 950 C30 H30B SING N N 42 950 C30 H30C SING N N 43 950 C40 H40A SING N N 44 950 C40 H40B SING N N 45 950 C40 H40C SING N N 46 # # 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 950 SMILES ACDLabs 10.04 "[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(F)cc1n2)\C(=[NH2+])N" 950 SMILES_CANONICAL CACTVS 3.341 "CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]" 950 SMILES CACTVS 3.341 "CC(C)COc1cccc(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+]" 950 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F" 950 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F" 950 InChI InChI 1.03 "InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)" 950 InChIKey InChI 1.03 NSUDDASMRZSVON-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 950 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate" 950 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[5-(amino-azaniumylidene-methyl)-6-fluoro-1H-benzimidazol-2-yl]-6-(2-methylpropoxy)phenolate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 950 "Create component" 2003-03-14 RCSB 950 "Modify aromatic_flag" 2011-06-04 RCSB 950 "Modify descriptor" 2011-06-04 RCSB 950 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 950 _pdbx_chem_comp_synonyms.name CRA_10950 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##