data_9VO
# 
_chem_comp.id                                    9VO 
_chem_comp.name                                  "N-(phenylmethyl)pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-22 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        184.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9VO 
_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        7QBX 
_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 
9VO C1  C1  C 0 1 Y N N 28.246 0.188  -0.433 4.523  0.038  0.001  C1  9VO 1  
9VO C2  C2  C 0 1 Y N N 27.022 0.025  0.208  3.902  -1.195 0.007  C2  9VO 2  
9VO C3  C3  C 0 1 Y N N 28.519 -0.432 -1.645 3.747  1.190  -0.005 C3  9VO 3  
9VO C4  C4  C 0 1 Y N N 27.534 -1.218 -2.205 2.370  1.059  -0.005 C4  9VO 4  
9VO C5  C5  C 0 1 Y N N 26.319 -1.375 -1.550 1.812  -0.216 0.001  C5  9VO 5  
9VO C8  C6  C 0 1 N N N 24.106 -2.469 -1.641 -0.432 0.822  -0.004 C8  9VO 6  
9VO C11 C7  C 0 1 Y N N 23.134 -2.778 -5.133 -3.864 -0.206 -1.196 C11 9VO 7  
9VO C12 C8  C 0 1 Y N N 21.981 -2.015 -5.216 -4.527 -0.397 0.002  C12 9VO 8  
9VO C13 C9  C 0 1 Y N N 21.537 -1.397 -4.051 -3.864 -0.194 1.198  C13 9VO 9  
9VO C14 C10 C 0 1 Y N N 22.199 -1.514 -2.830 -2.539 0.200  1.196  C14 9VO 10 
9VO N6  N1  N 0 1 Y N N 26.045 -0.780 -0.376 2.586  -1.290 0.002  N6  9VO 11 
9VO C10 C11 C 0 1 Y N N 23.803 -2.904 -3.927 -2.539 0.188  -1.198 C10 9VO 12 
9VO C9  C12 C 0 1 Y N N 23.340 -2.295 -2.778 -1.877 0.391  -0.002 C9  9VO 13 
9VO N7  N2  N 0 1 N N N 25.445 -2.163 -2.151 0.430  -0.363 0.002  N7  9VO 14 
9VO H1  H1  H 0 1 N N N 29.001 0.811  0.023  5.601  0.106  0.006  H1  9VO 15 
9VO H2  H2  H 0 1 N N N 26.830 0.518  1.150  4.502  -2.093 0.017  H2  9VO 16 
9VO H3  H3  H 0 1 N N N 29.473 -0.303 -2.134 4.208  2.166  -0.010 H3  9VO 17 
9VO H4  H4  H 0 1 N N N 27.707 -1.710 -3.151 1.737  1.933  -0.010 H4  9VO 18 
9VO H5  H5  H 0 1 N N N 23.809 -1.771 -0.844 -0.231 1.413  -0.897 H5  9VO 19 
9VO H6  H6  H 0 1 N N N 24.043 -3.501 -1.267 -0.231 1.422  0.883  H6  9VO 20 
9VO H7  H7  H 0 1 N N N 23.513 -3.277 -6.013 -4.380 -0.369 -2.131 H7  9VO 21 
9VO H8  H8  H 0 1 N N N 21.447 -1.904 -6.148 -5.562 -0.705 0.004  H8  9VO 22 
9VO H9  H9  H 0 1 N N N 20.638 -0.799 -4.095 -4.382 -0.342 2.134  H9  9VO 23 
9VO H10 H10 H 0 1 N N N 21.832 -1.009 -1.949 -2.022 0.359  2.131  H10 9VO 24 
9VO H11 H11 H 0 1 N N N 24.708 -3.492 -3.884 -2.020 0.333  -2.134 H11 9VO 25 
9VO H12 H12 H 0 1 N N N 25.903 -3.047 -2.247 0.036  -1.249 0.007  H12 9VO 26 
# 
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 
9VO C12 C11 DOUB Y N 1  
9VO C12 C13 SING Y N 2  
9VO C11 C10 SING Y N 3  
9VO C13 C14 DOUB Y N 4  
9VO C10 C9  DOUB Y N 5  
9VO C14 C9  SING Y N 6  
9VO C9  C8  SING N N 7  
9VO C4  C3  DOUB Y N 8  
9VO C4  C5  SING Y N 9  
9VO N7  C8  SING N N 10 
9VO N7  C5  SING N N 11 
9VO C3  C1  SING Y N 12 
9VO C5  N6  DOUB Y N 13 
9VO C1  C2  DOUB Y N 14 
9VO N6  C2  SING Y N 15 
9VO C1  H1  SING N N 16 
9VO C2  H2  SING N N 17 
9VO C3  H3  SING N N 18 
9VO C4  H4  SING N N 19 
9VO C8  H5  SING N N 20 
9VO C8  H6  SING N N 21 
9VO C11 H7  SING N N 22 
9VO C12 H8  SING N N 23 
9VO C13 H9  SING N N 24 
9VO C14 H10 SING N N 25 
9VO C10 H11 SING N N 26 
9VO N7  H12 SING N N 27 
# 
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 
9VO InChI            InChI                1.06  "InChI=1S/C12H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2,(H,13,14)" 
9VO InChIKey         InChI                1.06  WYHXNQXDQQMTQI-UHFFFAOYSA-N                                                     
9VO SMILES_CANONICAL CACTVS               3.385 "C(Nc1ccccn1)c2ccccc2"                                                          
9VO SMILES           CACTVS               3.385 "C(Nc1ccccn1)c2ccccc2"                                                          
9VO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNc2ccccn2"                                                          
9VO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNc2ccccn2"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           9VO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(phenylmethyl)pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9VO "Create component"  2021-11-22 PDBE 
9VO "Modify name"       2021-11-30 PDBE 
9VO "Initial release"   2022-01-26 RCSB 
9VO "Modify descriptor" 2022-08-22 RCSB 
# 
