data_6EP
# 
_chem_comp.id                                    6EP 
_chem_comp.name                                  "2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                     2016-03-23 
_chem_comp.pdbx_modified_date                    2016-07-22 
_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                        343.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6EP 
_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        5IW0 
_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 
6EP C10 C1  C  0 1 Y N N -23.912 21.614 1.367  -0.567 3.389  -0.062 C10 6EP 1  
6EP C13 C2  C  0 1 N N N -24.882 23.230 3.546  1.749  1.784  -0.020 C13 6EP 2  
6EP C15 C3  C  0 1 Y N N -26.017 22.992 5.762  2.435  -0.614 -0.231 C15 6EP 3  
6EP C17 C4  C  0 1 Y N N -27.098 24.838 6.807  4.709  -1.294 0.087  C17 6EP 4  
6EP C20 C5  C  0 1 Y N N -26.021 25.148 4.671  4.108  1.014  0.305  C20 6EP 5  
6EP C21 C6  C  0 1 N N N -25.664 26.065 3.535  4.497  2.444  0.577  C21 6EP 6  
6EP C24 C7  C  0 1 Y N N -23.328 17.344 6.076  -3.316 -2.200 -0.565 C24 6EP 7  
6EP O01 O1  O  0 1 N N N -24.123 20.156 8.102  -6.208 -0.771 1.031  O01 6EP 8  
6EP C02 C8  C  0 1 N N N -23.413 19.172 7.764  -5.498 -1.613 0.519  C02 6EP 9  
6EP O03 O2  O  0 1 N N N -22.670 18.531 8.546  -5.936 -2.881 0.398  O03 6EP 10 
6EP C04 C9  C  0 1 Y N N -23.432 18.707 6.346  -4.150 -1.245 0.028  C04 6EP 11 
6EP C05 C10 C  0 1 Y N N -23.522 19.584 5.245  -3.677 0.064  0.145  C05 6EP 12 
6EP C06 C11 C  0 1 Y N N -23.534 19.042 3.939  -2.407 0.364  -0.330 C06 6EP 13 
6EP N07 N1  N  0 1 Y N N -23.611 19.926 2.778  -1.919 1.670  -0.221 N07 6EP 14 
6EP N08 N2  N  0 1 Y N N -23.125 19.470 1.591  -2.691 2.837  -0.156 N08 6EP 15 
6EP C09 C12 C  0 1 Y N N -23.319 20.509 0.722  -1.884 3.861  -0.058 C09 6EP 16 
6EP C11 C13 C  0 1 Y N N -24.087 21.233 2.651  -0.609 2.035  -0.167 C11 6EP 17 
6EP O12 O3  O  0 1 N N N -24.599 21.858 3.723  0.459  1.199  -0.210 O12 6EP 18 
6EP C14 C14 C  0 1 Y N N -25.658 23.812 4.676  2.793  0.698  0.019  C14 6EP 19 
6EP C16 C15 C  0 1 Y N N -26.740 23.505 6.831  3.392  -1.610 -0.194 C16 6EP 20 
6EP CL1 CL1 CL 0 0 N N N -28.000 25.527 8.132  5.912  -2.545 0.132  CL1 6EP 21 
6EP C19 C16 C  0 1 Y N N -26.748 25.644 5.756  5.068  0.020  0.331  C19 6EP 22 
6EP N22 N3  N  0 1 Y N N -23.435 17.717 3.669  -1.653 -0.571 -0.884 N22 6EP 23 
6EP C23 C17 C  0 1 Y N N -23.339 16.910 4.746  -2.064 -1.818 -1.005 C23 6EP 24 
6EP H1  H1  H  0 1 N N N -24.172 22.565 0.927  0.325  3.994  0.001  H1  6EP 25 
6EP H2  H2  H  0 1 N N N -23.931 23.776 3.455  1.963  2.465  -0.844 H2  6EP 26 
6EP H3  H3  H  0 1 N N N -25.464 23.352 2.621  1.763  2.336  0.920  H3  6EP 27 
6EP H4  H4  H  0 1 N N N -25.727 21.952 5.764  1.407  -0.860 -0.450 H4  6EP 28 
6EP H5  H5  H  0 1 N N N -26.464 26.043 2.780  4.479  2.628  1.651  H5  6EP 29 
6EP H6  H6  H  0 1 N N N -25.547 27.091 3.915  5.501  2.627  0.194  H6  6EP 30 
6EP H7  H7  H  0 1 N N N -24.720 25.733 3.079  3.792  3.113  0.082  H7  6EP 31 
6EP H8  H8  H  0 1 N N N -23.240 16.632 6.883  -3.645 -3.222 -0.673 H8  6EP 32 
6EP H9  H9  H  0 1 N N N -22.731 18.904 9.418  -6.822 -3.073 0.733  H9  6EP 33 
6EP H10 H10 H  0 1 N N N -23.581 20.652 5.397  -4.290 0.831  0.596  H10 6EP 34 
6EP H11 H11 H  0 1 N N N -23.052 20.486 -0.324 -2.183 4.897  0.013  H11 6EP 35 
6EP H12 H12 H  0 1 N N N -27.016 22.875 7.663  3.111  -2.635 -0.385 H12 6EP 36 
6EP H13 H13 H  0 1 N N N -27.040 26.684 5.766  6.095  0.266  0.554  H13 6EP 37 
6EP H14 H14 H  0 1 N N N -23.265 15.847 4.568  -1.416 -2.549 -1.464 H14 6EP 38 
# 
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 
6EP C09 C10 SING Y N 1  
6EP C09 N08 DOUB Y N 2  
6EP C10 C11 DOUB Y N 3  
6EP N08 N07 SING Y N 4  
6EP C11 N07 SING Y N 5  
6EP C11 O12 SING N N 6  
6EP N07 C06 SING N N 7  
6EP C21 C20 SING N N 8  
6EP C13 O12 SING N N 9  
6EP C13 C14 SING N N 10 
6EP N22 C06 DOUB Y N 11 
6EP N22 C23 SING Y N 12 
6EP C06 C05 SING Y N 13 
6EP C20 C14 DOUB Y N 14 
6EP C20 C19 SING Y N 15 
6EP C14 C15 SING Y N 16 
6EP C23 C24 DOUB Y N 17 
6EP C05 C04 DOUB Y N 18 
6EP C19 C17 DOUB Y N 19 
6EP C15 C16 DOUB Y N 20 
6EP C24 C04 SING Y N 21 
6EP C04 C02 SING N N 22 
6EP C17 C16 SING Y N 23 
6EP C17 CL1 SING N N 24 
6EP C02 O01 DOUB N N 25 
6EP C02 O03 SING N N 26 
6EP C10 H1  SING N N 27 
6EP C13 H2  SING N N 28 
6EP C13 H3  SING N N 29 
6EP C15 H4  SING N N 30 
6EP C21 H5  SING N N 31 
6EP C21 H6  SING N N 32 
6EP C21 H7  SING N N 33 
6EP C24 H8  SING N N 34 
6EP O03 H9  SING N N 35 
6EP C05 H10 SING N N 36 
6EP C09 H11 SING N N 37 
6EP C16 H12 SING N N 38 
6EP C19 H13 SING N N 39 
6EP C23 H14 SING N N 40 
# 
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 
6EP SMILES           ACDLabs              12.01 "c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc3C"                                                                              
6EP InChI            InChI                1.03  "InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)" 
6EP InChIKey         InChI                1.03  PSOBPHXKKHPWMU-UHFFFAOYSA-N                                                                                               
6EP SMILES_CANONICAL CACTVS               3.385 "Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O"                                                                                  
6EP SMILES           CACTVS               3.385 "Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O"                                                                                  
6EP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl"                                                                                  
6EP SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl"                                                                                  
# 
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 
6EP "SYSTEMATIC NAME" ACDLabs              12.01 "2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid" 
6EP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[5-[(4-chloranyl-2-methyl-phenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic 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 
6EP "Create component" 2016-03-23 RCSB 
6EP "Initial release"  2016-07-27 RCSB 
# 
