data_L0G # _chem_comp.id L0G _chem_comp.name "2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2008-10-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 383.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0G _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 2W1G _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 L0G O1 O1 O 0 1 N N N 6.171 28.203 7.254 -5.832 -0.752 -0.164 O1 L0G 1 L0G C2 C2 C 0 1 N N N 5.915 28.807 6.222 -5.012 0.141 -0.086 C2 L0G 2 L0G N3 N3 N 0 1 N N N 6.234 28.334 5.000 -5.415 1.428 -0.080 N3 L0G 3 L0G C4 C4 C 0 1 N N N 5.638 28.864 3.812 -6.842 1.748 -0.167 C4 L0G 4 L0G C5 C5 C 0 1 N N N 6.473 29.703 2.895 -7.301 3.089 0.410 C5 L0G 5 L0G C6 C6 C 0 1 N N N 6.062 28.320 2.485 -7.254 2.884 -1.107 C6 L0G 6 L0G N7 N7 N 0 1 N N N 5.290 29.999 6.224 -3.700 -0.154 0.001 N7 L0G 7 L0G C8 C8 C 0 1 Y N N 4.842 30.541 7.369 -3.280 -1.495 -0.000 C8 L0G 8 L0G C9 C9 C 0 1 Y N N 5.101 30.137 8.605 -4.083 -2.584 -0.088 C9 L0G 9 L0G N10 N10 N 0 1 Y N N 4.440 30.969 9.442 -3.292 -3.688 -0.055 N10 L0G 10 L0G N12 N12 N 0 1 Y N N 3.758 31.909 8.763 -1.960 -3.269 0.056 N12 L0G 11 L0G C13 C13 C 0 1 Y N N 4.017 31.616 7.479 -1.944 -1.951 0.084 C13 L0G 12 L0G C14 C14 C 0 1 Y N N 3.455 32.406 6.422 -0.741 -1.099 0.188 C14 L0G 13 L0G N15 N15 N 0 1 Y N N 2.947 33.618 6.601 0.452 -1.484 0.739 N15 L0G 14 L0G C17 C17 C 0 1 Y N N 2.513 34.085 5.434 1.313 -0.408 0.644 C17 L0G 15 L0G C18 C18 C 0 1 Y N N 1.920 35.281 5.151 2.631 -0.195 1.020 C18 L0G 16 L0G C19 C19 C 0 1 Y N N 1.535 35.588 3.873 3.225 1.027 0.779 C19 L0G 17 L0G C20 C20 C 0 1 N N N 0.901 36.917 3.591 4.657 1.256 1.188 C20 L0G 18 L0G N21 N21 N 1 1 N N N 0.435 37.011 2.189 5.548 0.880 0.082 N21 L0G 19 L0G C23 C23 C 0 1 N N N -0.775 36.204 2.040 6.935 1.214 0.434 C23 L0G 20 L0G C24 C24 C 0 1 N N N -1.303 36.286 0.622 7.861 0.822 -0.720 C24 L0G 21 L0G O25 O25 O 0 1 N N N -1.511 37.653 0.225 7.710 -0.574 -0.992 O25 L0G 22 L0G C26 C26 C 0 1 N N N -0.294 38.408 0.347 6.370 -0.954 -1.317 C26 L0G 23 L0G C27 C27 C 0 1 N N N 0.191 38.416 1.775 5.441 -0.565 -0.164 C27 L0G 24 L0G C28 C28 C 0 1 Y N N 1.762 34.653 2.860 2.513 2.046 0.164 C28 L0G 25 L0G C29 C29 C 0 1 Y N N 2.369 33.430 3.159 1.204 1.854 -0.216 C29 L0G 26 L0G C30 C30 C 0 1 Y N N 2.750 33.147 4.471 0.586 0.622 0.020 C30 L0G 27 L0G N31 N31 N 1 1 Y N N 3.359 32.056 5.101 -0.654 0.138 -0.237 N31 L0G 28 L0G H11 H11 H 0 1 N N N 4.456 30.895 10.439 -3.597 -4.608 -0.100 H11 L0G 29 L0G H16 H16 H 0 1 N N N 2.898 34.103 7.474 0.654 -2.351 1.124 H16 L0G 30 L0G H22 H22 H 0 1 N N N 1.153 36.660 1.588 5.281 1.384 -0.751 H22 L0G 31 L0G H32 H32 H 0 1 N N N 3.660 31.202 4.677 -1.368 0.632 -0.669 H32 L0G 32 L0G H33 H33 H 0 1 N N N 6.903 27.595 4.922 -4.760 2.141 -0.017 H33 L0G 33 L0G H34 H34 H 0 1 N N N 4.674 28.997 4.325 -7.521 0.901 -0.074 H34 L0G 34 L0G H35 H35 H 0 1 N N N 6.275 30.681 2.432 -8.282 3.124 0.883 H35 L0G 35 L0G H36 H36 H 0 1 N N N 7.420 30.258 2.971 -6.542 3.732 0.854 H36 L0G 36 L0G H37 H37 H 0 1 N N N 5.559 27.869 1.617 -6.464 3.392 -1.659 H37 L0G 37 L0G H38 H38 H 0 1 N N N 6.664 27.436 2.228 -8.204 2.783 -1.631 H38 L0G 38 L0G H39 H39 H 0 1 N N N 5.157 30.488 5.362 -3.045 0.559 0.063 H39 L0G 39 L0G H40 H40 H 0 1 N N N 5.723 29.301 8.890 -5.160 -2.575 -0.169 H40 L0G 40 L0G H41 H41 H 0 1 N N N 1.752 35.994 5.944 3.191 -0.984 1.499 H41 L0G 41 L0G H42 H42 H 0 1 N N N 1.654 37.701 3.758 4.802 2.309 1.429 H42 L0G 42 L0G H43 H43 H 0 1 N N N 0.038 37.047 4.261 4.887 0.647 2.062 H43 L0G 43 L0G H44 H44 H 0 1 N N N -0.539 35.156 2.275 7.015 2.286 0.616 H44 L0G 44 L0G H45 H45 H 0 1 N N N -1.544 36.588 2.727 7.223 0.670 1.333 H45 L0G 45 L0G H46 H46 H 0 1 N N N -0.572 35.824 -0.058 7.598 1.396 -1.609 H46 L0G 46 L0G H47 H47 H 0 1 N N N -2.267 35.757 0.576 8.894 1.030 -0.444 H47 L0G 47 L0G H48 H48 H 0 1 N N N 0.477 37.951 -0.291 6.056 -0.440 -2.226 H48 L0G 48 L0G H49 H49 H 0 1 N N N -0.489 39.445 0.034 6.325 -2.032 -1.473 H49 L0G 49 L0G H50 H50 H 0 1 N N N 1.118 39.003 1.858 5.730 -1.109 0.735 H50 L0G 50 L0G H51 H51 H 0 1 N N N -0.569 38.872 2.426 4.413 -0.814 -0.426 H51 L0G 51 L0G H52 H52 H 0 1 N N N 1.468 34.875 1.845 2.989 2.998 -0.018 H52 L0G 52 L0G H53 H53 H 0 1 N N N 2.543 32.706 2.377 0.656 2.653 -0.693 H53 L0G 53 # 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 L0G C2 O1 DOUB N N 1 L0G N3 C2 SING N N 2 L0G C2 N7 SING N N 3 L0G C4 N3 SING N N 4 L0G H33 N3 SING N N 5 L0G C6 C4 SING N N 6 L0G C5 C4 SING N N 7 L0G C4 H34 SING N N 8 L0G H35 C5 SING N N 9 L0G C6 C5 SING N N 10 L0G C5 H36 SING N N 11 L0G H38 C6 SING N N 12 L0G H37 C6 SING N N 13 L0G H39 N7 SING N N 14 L0G N7 C8 SING N N 15 L0G C8 C13 SING Y N 16 L0G C8 C9 DOUB Y N 17 L0G C9 H40 SING N N 18 L0G C9 N10 SING Y N 19 L0G N12 N10 SING Y N 20 L0G N10 H11 SING N N 21 L0G C13 N12 DOUB Y N 22 L0G C14 C13 SING Y N 23 L0G N31 C14 DOUB Y N 24 L0G C14 N15 SING Y N 25 L0G C17 N15 SING Y N 26 L0G N15 H16 SING N N 27 L0G C30 C17 SING Y N 28 L0G C18 C17 DOUB Y N 29 L0G C19 C18 SING Y N 30 L0G C18 H41 SING N N 31 L0G C28 C19 DOUB Y N 32 L0G C20 C19 SING N N 33 L0G N21 C20 SING N N 34 L0G C20 H43 SING N N 35 L0G C20 H42 SING N N 36 L0G H22 N21 SING N N 37 L0G C27 N21 SING N N 38 L0G C23 N21 SING N N 39 L0G C24 C23 SING N N 40 L0G C23 H44 SING N N 41 L0G C23 H45 SING N N 42 L0G H46 C24 SING N N 43 L0G O25 C24 SING N N 44 L0G H47 C24 SING N N 45 L0G O25 C26 SING N N 46 L0G H48 C26 SING N N 47 L0G H49 C26 SING N N 48 L0G C26 C27 SING N N 49 L0G C27 H51 SING N N 50 L0G C27 H50 SING N N 51 L0G H52 C28 SING N N 52 L0G C28 C29 SING Y N 53 L0G H53 C29 SING N N 54 L0G C29 C30 DOUB Y N 55 L0G C30 N31 SING Y N 56 L0G H32 N31 SING N N 57 # 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 L0G SMILES ACDLabs 10.04 "O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)C[NH+]5CCOCC5" L0G SMILES_CANONICAL CACTVS 3.341 "O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3" L0G SMILES CACTVS 3.341 "O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3" L0G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5" L0G SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5" L0G InChI InChI 1.03 "InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+2" L0G InChIKey InChI 1.03 LOLPPWBBNUVNQZ-UHFFFAOYSA-P # 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 L0G "SYSTEMATIC NAME" ACDLabs 10.04 "2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium" L0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0G "Create component" 2008-10-17 EBI L0G "Modify aromatic_flag" 2011-06-04 RCSB L0G "Modify descriptor" 2011-06-04 RCSB #