data_OEI
# 
_chem_comp.id                                    OEI 
_chem_comp.name                                  "2-[(phenylmethyl)amino]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(benzylamino)ethan-1-ol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-06 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        151.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OEI 
_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        8AZ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
OEI C10  C1  C 0 1 Y N N 13.663 -25.071 14.743 3.010  0.804  -0.847 C10  OEI 1  
OEI C02  C2  C 0 1 N N N 19.127 -21.588 15.548 -3.728 0.237  -0.492 C02  OEI 2  
OEI C03  C3  C 0 1 N N N 19.151 -23.058 15.133 -2.668 0.657  0.527  C03  OEI 3  
OEI C05  C4  C 0 1 N N N 17.363 -24.604 15.570 -0.290 0.677  0.984  C05  OEI 4  
OEI C06  C5  C 0 1 Y N N 16.066 -25.156 14.973 1.059  0.282  0.440  C06  OEI 5  
OEI C07  C6  C 0 1 Y N N 16.122 -26.216 14.093 1.583  -0.965 0.728  C07  OEI 6  
OEI C08  C7  C 0 1 Y N N 14.948 -26.723 13.526 2.826  -1.322 0.239  C08  OEI 7  
OEI C09  C8  C 0 1 Y N N 13.724 -26.145 13.845 3.536  -0.440 -0.553 C09  OEI 8  
OEI C11  C9  C 0 1 Y N N 14.840 -24.585 15.308 1.772  1.166  -0.348 C11  OEI 9  
OEI N04  N1  N 0 1 N N N 17.818 -23.487 14.746 -1.336 0.287  0.029  N04  OEI 10 
OEI O01  O1  O 0 1 N N N 19.393 -21.527 16.923 -3.747 -1.188 -0.599 O01  OEI 11 
OEI H101 H1  H 0 0 N N N 12.713 -24.624 14.995 3.567  1.495  -1.462 H101 OEI 12 
OEI H022 H2  H 0 0 N N N 19.895 -21.030 14.993 -4.707 0.589  -0.165 H022 OEI 13 
OEI H021 H3  H 0 0 N N N 18.137 -21.156 15.339 -3.492 0.671  -1.463 H021 OEI 14 
OEI H031 H4  H 0 0 N N N 19.499 -23.670 15.978 -2.713 1.736  0.675  H031 OEI 15 
OEI H032 H5  H 0 0 N N N 19.836 -23.185 14.282 -2.854 0.152  1.475  H032 OEI 16 
OEI H051 H6  H 0 0 N N N 18.130 -25.392 15.582 -0.460 0.172  1.935  H051 OEI 17 
OEI H052 H7  H 0 0 N N N 17.179 -24.256 16.597 -0.319 1.756  1.135  H052 OEI 18 
OEI H071 H8  H 0 0 N N N 17.075 -26.656 13.841 1.025  -1.656 1.343  H071 OEI 19 
OEI H081 H9  H 0 0 N N N 14.992 -27.559 12.844 3.237  -2.294 0.468  H081 OEI 20 
OEI H091 H10 H 0 0 N N N 12.817 -26.525 13.399 4.503  -0.723 -0.943 H091 OEI 21 
OEI H111 H11 H 0 0 N N N 14.802 -23.763 16.008 1.363  2.140  -0.573 H111 OEI 22 
OEI H041 H12 H 0 0 N N N 17.184 -22.721 14.856 -1.288 -0.699 -0.177 H041 OEI 23 
OEI H011 H14 H 0 0 N N N 19.384 -20.621 17.208 -4.398 -1.527 -1.229 H011 OEI 24 
# 
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 
OEI C08 C09  DOUB Y N 1  
OEI C08 C07  SING Y N 2  
OEI C09 C10  SING Y N 3  
OEI C07 C06  DOUB Y N 4  
OEI C10 C11  DOUB Y N 5  
OEI N04 C03  SING N N 6  
OEI N04 C05  SING N N 7  
OEI C06 C11  SING Y N 8  
OEI C06 C05  SING N N 9  
OEI C03 C02  SING N N 10 
OEI C02 O01  SING N N 11 
OEI C10 H101 SING N N 12 
OEI C02 H022 SING N N 13 
OEI C02 H021 SING N N 14 
OEI C03 H031 SING N N 15 
OEI C03 H032 SING N N 16 
OEI C05 H051 SING N N 17 
OEI C05 H052 SING N N 18 
OEI C07 H071 SING N N 19 
OEI C08 H081 SING N N 20 
OEI C09 H091 SING N N 21 
OEI C11 H111 SING N N 22 
OEI N04 H041 SING N N 23 
OEI O01 H011 SING N N 24 
# 
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 
OEI InChI            InChI                1.06    InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 
OEI InChIKey         InChI                1.06    XNIOWJUQPMKCIJ-UHFFFAOYSA-N                                   
OEI SMILES_CANONICAL CACTVS               3.385   OCCNCc1ccccc1                                                 
OEI SMILES           CACTVS               3.385   OCCNCc1ccccc1                                                 
OEI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CNCCO"                                             
OEI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CNCCO"                                             
# 
_pdbx_chem_comp_identifier.comp_id           OEI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-[(phenylmethyl)amino]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OEI "Create component" 2022-09-06 PDBE 
OEI "Initial release"  2022-11-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      OEI 
_pdbx_chem_comp_synonyms.name         "2-(benzylamino)ethan-1-ol" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
