data_O1I
# 
_chem_comp.id                                    O1I 
_chem_comp.name                                  "(2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        290.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O1I 
_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        7GF3 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
O1I N1  N1  N  0 1 N N N N N N 8.421  -0.631 20.325 1.824  0.751  -0.149 N1  O1I 1  
O1I C4  C1  C  0 1 Y N N N N N 7.617  -0.248 18.115 2.919  -1.303 0.514  C4  O1I 2  
O1I C5  C2  C  0 1 Y N N N N N 7.396  -0.151 19.486 2.945  -0.086 -0.154 C5  O1I 3  
O1I C6  C3  C  0 1 N N N N N N 9.215  -0.081 21.261 0.595  0.231  0.042  C6  O1I 4  
O1I C7  C4  C  0 1 N N S N N N 9.768  -1.067 22.291 -0.597 1.143  0.176  C7  O1I 5  
O1I C8  C5  C  0 1 N N N N N N 9.000  -1.034 23.610 -0.398 2.070  1.376  C8  O1I 6  
O1I C10 C6  C  0 1 Y N N N N N 11.768 0.011  23.429 -1.941 -0.524 1.472  C10 O1I 7  
O1I C13 C7  C  0 1 Y N N N N N 13.498 -1.203 21.676 -4.020 -0.364 -0.343 C13 O1I 8  
O1I CL  CL1 CL 0 0 N N N N N N 14.592 -2.052 20.621 -5.325 -0.265 -1.484 CL  O1I 9  
O1I C12 C8  C  0 1 Y N N N N N 14.006 -0.338 22.624 -4.121 -1.203 0.752  C12 O1I 10 
O1I C11 C9  C  0 1 Y N N N N N 13.130 0.261  23.515 -3.082 -1.282 1.660  C11 O1I 11 
O1I C14 C10 C  0 1 Y N N N N N 12.145 -1.451 21.571 -2.883 0.402  -0.525 C14 O1I 12 
O1I C9  C11 C  0 1 Y N N N N N 11.263 -0.833 22.449 -1.841 0.317  0.380  C9  O1I 13 
O1I O1  O1  O  0 1 N N N N N N 7.629  -1.340 23.380 0.714  2.934  1.131  O1  O1I 14 
O1I O   O2  O  0 1 N N N N N N 9.550  1.095  21.239 0.449  -0.971 0.106  O   O1I 15 
O1I C1  C12 C  0 1 Y N N N N N 6.369  0.696  19.940 4.104  0.289  -0.830 C1  O1I 16 
O1I C   C13 C  0 1 N N N N N N 6.032  0.836  21.403 4.177  1.601  -1.568 C   O1I 17 
O1I N   N2  N  0 1 Y N N N N N 6.924  0.435  17.203 3.974  -2.092 0.515  N   O1I 18 
O1I C3  C14 C  0 1 Y N N N N N 5.929  1.213  17.645 5.088  -1.764 -0.111 C3  O1I 19 
O1I C2  C15 C  0 1 Y N N N N N 5.622  1.367  18.982 5.187  -0.573 -0.807 C2  O1I 20 
O1I H1  H1  H  0 1 N N N N N N 8.599  -1.606 20.194 1.931  1.707  -0.279 H1  O1I 21 
O1I H2  H2  H  0 1 N N N N N N 8.394  -0.914 17.770 2.026  -1.604 1.041  H2  O1I 22 
O1I H3  H3  H  0 1 N N N N N N 9.642  -2.075 21.870 -0.702 1.740  -0.731 H3  O1I 23 
O1I H4  H4  H  0 1 N N N N N N 9.428  -1.776 24.300 -1.297 2.668  1.526  H4  O1I 24 
O1I H5  H5  H  0 1 N N N N N N 9.080  -0.031 24.054 -0.205 1.474  2.268  H5  O1I 25 
O1I H6  H6  H  0 1 N N N N N N 11.094 0.478  24.132 -1.128 -0.586 2.181  H6  O1I 26 
O1I H7  H7  H  0 1 N N N N N N 15.065 -0.132 22.670 -5.008 -1.802 0.895  H7  O1I 27 
O1I H8  H8  H  0 1 N N N N N N 13.509 0.924  24.279 -3.160 -1.936 2.516  H8  O1I 28 
O1I H9  H9  H  0 1 N N N N N N 11.773 -2.122 20.811 -2.803 1.056  -1.381 H9  O1I 29 
O1I H10 H10 H  0 1 N N N N N N 7.157  -1.318 24.204 0.899  3.551  1.853  H10 O1I 30 
O1I H11 H11 H  0 1 N N N N N N 5.291  0.073  21.684 4.542  2.377  -0.894 H11 O1I 31 
O1I H12 H12 H  0 1 N N N N N N 6.943  0.700  22.004 4.857  1.505  -2.414 H12 O1I 32 
O1I H13 H13 H  0 1 N N N N N N 5.616  1.837  21.589 3.184  1.871  -1.928 H13 O1I 33 
O1I H14 H14 H  0 1 N N N N N N 5.336  1.748  16.918 5.931  -2.438 -0.086 H14 O1I 34 
O1I H15 H15 H  0 1 N N N N N N 4.805  2.006  19.281 6.103  -0.313 -1.316 H15 O1I 35 
# 
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 
O1I N   C3  DOUB Y N 1  
O1I N   C4  SING Y N 2  
O1I C3  C2  SING Y N 3  
O1I C4  C5  DOUB Y N 4  
O1I C2  C1  DOUB Y N 5  
O1I C5  C1  SING Y N 6  
O1I C5  N1  SING N N 7  
O1I C1  C   SING N N 8  
O1I N1  C6  SING N N 9  
O1I CL  C13 SING N N 10 
O1I O   C6  DOUB N N 11 
O1I C6  C7  SING N N 12 
O1I C14 C13 DOUB Y N 13 
O1I C14 C9  SING Y N 14 
O1I C13 C12 SING Y N 15 
O1I C7  C9  SING N N 16 
O1I C7  C8  SING N N 17 
O1I C9  C10 DOUB Y N 18 
O1I C12 C11 DOUB Y N 19 
O1I O1  C8  SING N N 20 
O1I C10 C11 SING Y N 21 
O1I N1  H1  SING N N 22 
O1I C4  H2  SING N N 23 
O1I C7  H3  SING N N 24 
O1I C8  H4  SING N N 25 
O1I C8  H5  SING N N 26 
O1I C10 H6  SING N N 27 
O1I C12 H7  SING N N 28 
O1I C11 H8  SING N N 29 
O1I C14 H9  SING N N 30 
O1I O1  H10 SING N N 31 
O1I C   H11 SING N N 32 
O1I C   H12 SING N N 33 
O1I C   H13 SING N N 34 
O1I C3  H14 SING N N 35 
O1I C2  H15 SING N N 36 
# 
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 
O1I SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C)C(CO)c1cccc(Cl)c1"                                                                                         
O1I InChI            InChI                1.06  "InChI=1S/C15H15ClN2O2/c1-10-5-6-17-8-14(10)18-15(20)13(9-19)11-3-2-4-12(16)7-11/h2-8,13,19H,9H2,1H3,(H,18,20)/t13-/m1/s1" 
O1I InChIKey         InChI                1.06  YUJIYWCEKJSKBQ-CYBMUJFWSA-N                                                                                                
O1I SMILES_CANONICAL CACTVS               3.385 "Cc1ccncc1NC(=O)[C@H](CO)c2cccc(Cl)c2"                                                                                     
O1I SMILES           CACTVS               3.385 "Cc1ccncc1NC(=O)[CH](CO)c2cccc(Cl)c2"                                                                                      
O1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl"                                                                                     
O1I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)C(CO)c2cccc(c2)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 
O1I "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-(3-chlorophenyl)-3-hydroxy-N-(4-methylpyridin-3-yl)propanamide"         
O1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(3-chlorophenyl)-~{N}-(4-methylpyridin-3-yl)-3-oxidanyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O1I "Create component" 2023-08-16 RCSB 
O1I "Initial release"  2023-11-08 RCSB 
# 
