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                    2009-01-23 
_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 Y N 11 
L0G H38 C6  SING Y N 12 
L0G H37 C6  SING N N 13 
L0G H39 N7  SING Y 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 N N 20 
L0G N10 H11 SING Y N 21 
L0G C13 N12 DOUB Y N 22 
L0G C14 C13 SING N N 23 
L0G N31 C14 DOUB Y N 24 
L0G C14 N15 SING N N 25 
L0G C17 N15 SING N N 26 
L0G N15 H16 SING N N 27 
L0G C30 C17 SING N N 28 
L0G C18 C17 DOUB N N 29 
L0G C19 C18 SING N N 30 
L0G C18 H41 SING N N 31 
L0G C28 C19 DOUB N 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 Y N 39 
L0G C24 C23 SING Y N 40 
L0G C23 H44 SING Y N 41 
L0G C23 H45 SING Y N 42 
L0G H46 C24 SING Y N 43 
L0G O25 C24 SING Y 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 N N 53 
L0G H53 C29 SING N N 54 
L0G C29 C30 DOUB N N 55 
L0G C30 N31 SING N 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 InChI            InChI                1.02b InChI=1/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/fC19H25N7O2/h20-24,26H/q+2 
L0G InChIKey         InChI                1.02b LOLPPWBBNUVNQZ-MGRLRLLZCD                                                                                                                                                                               
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                                                                                                                                           
# 
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          
# 
