data_5LP
# 
_chem_comp.id                                    5LP 
_chem_comp.name                                  "2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-20 
_chem_comp.pdbx_modified_date                    2016-10-21 
_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                        319.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5LP 
_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        5EC8 
_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 
5LP N   N1  N  0 1 N N N 25.838 51.599 -7.073  -1.491 0.597  -0.611 N   5LP 1  
5LP C2  C1  C  0 1 Y N N 27.568 52.758 -3.420  -4.762 -1.799 0.363  C2  5LP 2  
5LP N2  N2  N  0 1 N N N 23.986 49.514 -10.840 2.863  2.822  0.035  N2  5LP 3  
5LP C3  C2  C  0 1 Y N N 28.307 52.850 -4.589  -4.887 -0.428 0.421  C3  5LP 4  
5LP C5  C3  C  0 1 N N N 28.569 52.631 -7.073  -3.926 1.853  0.157  C5  5LP 5  
5LP C4  C4  C  0 1 Y N N 27.754 52.468 -5.815  -3.799 0.386  0.097  C4  5LP 6  
5LP C   C5  C  0 1 N N N 25.447 52.221 -2.151  -3.435 -3.877 -0.068 C   5LP 7  
5LP O   O1  O  0 1 N N N 28.197 52.184 -8.145  -3.007 2.558  -0.211 O   5LP 8  
5LP CL  CL1 CL 0 0 N N N 19.002 50.584 -11.382 6.310  -0.945 0.377  CL  5LP 9  
5LP C11 C6  C  0 1 Y N N 20.534 50.768 -10.569 4.694  -0.367 0.112  C11 5LP 10 
5LP C10 C7  C  0 1 Y N N 20.627 51.640 -9.506  3.676  -1.265 -0.159 C10 5LP 11 
5LP C9  C8  C  0 1 Y N N 21.853 51.819 -8.881  2.388  -0.811 -0.371 C9  5LP 12 
5LP C12 C9  C  0 1 Y N N 21.630 50.063 -11.030 4.426  0.988  0.179  C12 5LP 13 
5LP C13 C10 C  0 1 Y N N 22.874 50.226 -10.400 3.136  1.451  -0.032 C13 5LP 14 
5LP C8  C11 C  0 1 Y N N 22.980 51.114 -9.310  2.112  0.547  -0.311 C8  5LP 15 
5LP N1  N3  N  0 1 N N N 24.248 51.281 -8.686  0.805  1.009  -0.526 N1  5LP 16 
5LP C7  C12 C  0 1 N N N 24.493 51.525 -7.359  -0.244 0.194  -0.297 C7  5LP 17 
5LP O2  O2  O  0 1 N N N 23.603 51.673 -6.523  -0.065 -0.904 0.193  O2  5LP 18 
5LP C6  C13 C  0 1 Y N N 26.436 51.954 -5.831  -2.583 -0.202 -0.285 C6  5LP 19 
5LP O1  O3  O  0 1 N N N 29.709 53.264 -6.940  -5.061 2.412  0.621  O1  5LP 20 
5LP C14 C14 C  0 1 Y N N 25.727 51.852 -4.631  -2.476 -1.586 -0.338 C14 5LP 21 
5LP C1  C15 C  0 1 Y N N 26.266 52.269 -3.421  -3.559 -2.376 -0.009 C1  5LP 22 
5LP H1  H1  H  0 1 N N N 26.464 51.379 -7.821  -1.628 1.446  -1.060 H1  5LP 23 
5LP H2  H2  H  0 1 N N N 28.013 53.073 -2.488  -5.604 -2.426 0.614  H2  5LP 24 
5LP H3  H3  H  0 1 N N N 24.779 49.754 -10.280 3.576  3.450  0.229  H3  5LP 25 
5LP H4  H4  H  0 1 N N N 23.806 48.533 -10.761 1.960  3.144  -0.113 H4  5LP 26 
5LP H5  H5  H  0 1 N N N 29.321 53.221 -4.552  -5.826 0.017  0.716  H5  5LP 27 
5LP H6  H6  H  0 1 N N N 25.596 51.251 -1.654  -3.098 -4.252 0.898  H6  5LP 28 
5LP H7  H7  H  0 1 N N N 25.767 53.030 -1.478  -4.405 -4.312 -0.309 H7  5LP 29 
5LP H8  H8  H  0 1 N N N 24.382 52.347 -2.397  -2.713 -4.152 -0.837 H8  5LP 30 
5LP H9  H9  H  0 1 N N N 19.756 52.178 -9.163  3.889  -2.322 -0.207 H9  5LP 31 
5LP H10 H10 H  0 1 N N N 21.937 52.510 -8.055  1.596  -1.514 -0.583 H10 5LP 32 
5LP H11 H11 H  0 1 N N N 21.530 49.391 -11.870 5.222  1.686  0.396  H11 5LP 33 
5LP H12 H12 H  0 1 N N N 25.049 51.213 -9.281  0.657  1.915  -0.839 H12 5LP 34 
5LP H13 H13 H  0 1 N N N 30.151 53.301 -7.780  -5.097 3.379  0.641  H13 5LP 35 
5LP H14 H14 H  0 1 N N N 24.730 51.437 -4.645  -1.543 -2.044 -0.632 H14 5LP 36 
# 
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 
5LP CL  C11 SING N N 1  
5LP C12 C11 DOUB Y N 2  
5LP C12 C13 SING Y N 3  
5LP N2  C13 SING N N 4  
5LP C11 C10 SING Y N 5  
5LP C13 C8  DOUB Y N 6  
5LP C10 C9  DOUB Y N 7  
5LP C8  C9  SING Y N 8  
5LP C8  N1  SING N N 9  
5LP N1  C7  SING N N 10 
5LP O   C5  DOUB N N 11 
5LP C7  N   SING N N 12 
5LP C7  O2  DOUB N N 13 
5LP C5  O1  SING N N 14 
5LP C5  C4  SING N N 15 
5LP N   C6  SING N N 16 
5LP C6  C4  DOUB Y N 17 
5LP C6  C14 SING Y N 18 
5LP C4  C3  SING Y N 19 
5LP C14 C1  DOUB Y N 20 
5LP C3  C2  DOUB Y N 21 
5LP C1  C2  SING Y N 22 
5LP C1  C   SING N N 23 
5LP N   H1  SING N N 24 
5LP C2  H2  SING N N 25 
5LP N2  H3  SING N N 26 
5LP N2  H4  SING N N 27 
5LP C3  H5  SING N N 28 
5LP C   H6  SING N N 29 
5LP C   H7  SING N N 30 
5LP C   H8  SING N N 31 
5LP C10 H9  SING N N 32 
5LP C9  H10 SING N N 33 
5LP C12 H11 SING N N 34 
5LP N1  H12 SING N N 35 
5LP O1  H13 SING N N 36 
5LP C14 H14 SING N N 37 
# 
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 
5LP InChI            InChI                1.03  "InChI=1S/C15H14ClN3O3/c1-8-2-4-10(14(20)21)13(6-8)19-15(22)18-12-5-3-9(16)7-11(12)17/h2-7H,17H2,1H3,(H,20,21)(H2,18,19,22)" 
5LP InChIKey         InChI                1.03  OVROHYZIQZOIGO-UHFFFAOYSA-N                                                                                                  
5LP SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1"                                                                                    
5LP SMILES           CACTVS               3.385 "Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1"                                                                                    
5LP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O"                                                                                    
5LP SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O"                                                                                    
# 
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 
5LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic 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 
5LP "Create component" 2015-10-20 EBI  
5LP "Initial release"  2016-10-26 RCSB 
# 
