data_TV9
# 
_chem_comp.id                                    TV9 
_chem_comp.name                                  "N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        190.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TV9 
_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        7GOQ 
_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 
TV9 N1  N1  N 0 1 Y N N N N N 18.101 -9.732  -25.572 3.116  1.275  -0.834 N1  TV9 1  
TV9 C4  C1  C 0 1 N N N N N N 11.599 -8.845  -23.627 -4.547 0.441  0.008  C4  TV9 2  
TV9 C5  C2  C 0 1 N N N N N N 12.815 -8.860  -22.785 -3.764 1.560  0.697  C5  TV9 3  
TV9 C6  C3  C 0 1 Y N N N N N 16.252 -9.081  -26.984 1.611  -0.287 0.065  C6  TV9 4  
TV9 C7  C4  C 0 1 Y N N N N N 16.821 -9.801  -28.033 2.514  -0.585 1.075  C7  TV9 5  
TV9 C8  C5  C 0 1 Y N N N N N 18.035 -10.452 -27.858 3.729  0.082  1.093  C8  TV9 6  
TV9 C10 C6  C 0 1 Y N N N N N 16.939 -9.098  -25.773 1.951  0.660  -0.883 C10 TV9 7  
TV9 N   N2  N 0 1 N N N N N N 14.329 -7.874  -25.922 -0.760 -0.024 -0.379 N   TV9 8  
TV9 C   C7  C 0 1 N N N N N N 15.217 -6.990  -28.002 0.339  -2.109 -1.035 C   TV9 9  
TV9 O   O1  O 0 1 N N N N N N 13.589 -9.932  -25.377 -2.338 -1.235 0.604  O   TV9 10 
TV9 C1  C8  C 0 1 N N S N N N 14.980 -8.258  -27.185 0.278  -0.986 0.003  C1  TV9 11 
TV9 C2  C9  C 0 1 N N N N N N 13.600 -8.723  -25.189 -2.043 -0.243 -0.028 C2  TV9 12 
TV9 C3  C10 C 0 1 N N N N N N 12.831 -8.114  -24.091 -3.110 0.746  -0.421 C3  TV9 13 
TV9 C9  C11 C 0 1 Y N N N N N 18.642 -10.385 -26.618 3.998  1.017  0.111  C9  TV9 14 
TV9 H1  H1  H 0 1 N N N N N N 10.714 -8.278  -23.303 -4.720 -0.475 0.573  H1  TV9 15 
TV9 H2  H2  H 0 1 N N N N N N 11.278 -9.762  -24.143 -5.348 0.732  -0.673 H2  TV9 16 
TV9 H3  H3  H 0 1 N N N N N N 13.395 -9.788  -22.677 -4.050 2.587  0.471  H3  TV9 17 
TV9 H4  H4  H 0 1 N N N N N N 12.832 -8.304  -21.836 -3.423 1.381  1.717  H4  TV9 18 
TV9 H5  H5  H 0 1 N N N N N N 16.316 -9.853  -28.986 2.276  -1.321 1.830  H5  TV9 19 
TV9 H6  H6  H 0 1 N N N N N N 18.493 -10.997 -28.670 4.455  -0.125 1.865  H6  TV9 20 
TV9 H7  H7  H 0 1 N N N N N N 16.506 -8.564  -24.940 1.253  0.898  -1.672 H7  TV9 21 
TV9 H8  H8  H 0 1 N N N N N N 14.437 -6.935  -25.597 -0.524 0.769  -0.884 H8  TV9 22 
TV9 H9  H9  H 0 1 N N N N N N 14.270 -6.442  -28.113 1.111  -2.824 -0.751 H9  TV9 23 
TV9 H10 H10 H 0 1 N N N N N N 15.951 -6.353  -27.486 -0.626 -2.614 -1.080 H10 TV9 24 
TV9 H11 H11 H 0 1 N N N N N N 15.602 -7.261  -28.996 0.575  -1.688 -2.012 H11 TV9 25 
TV9 H12 H12 H 0 1 N N N N N N 14.274 -8.883  -27.752 0.042  -1.406 0.980  H12 TV9 26 
TV9 H13 H13 H 0 1 N N N N N N 12.807 -7.016  -24.036 -2.965 1.237  -1.383 H13 TV9 27 
TV9 H14 H14 H 0 1 N N N N N N 19.593 -10.879 -26.482 4.942  1.541  0.118  H14 TV9 28 
# 
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 
TV9 C7  C8  DOUB Y N 1  
TV9 C7  C6  SING Y N 2  
TV9 C   C1  SING N N 3  
TV9 C8  C9  SING Y N 4  
TV9 C1  C6  SING N N 5  
TV9 C1  N   SING N N 6  
TV9 C6  C10 DOUB Y N 7  
TV9 C9  N1  DOUB Y N 8  
TV9 N   C2  SING N N 9  
TV9 C10 N1  SING Y N 10 
TV9 O   C2  DOUB N N 11 
TV9 C2  C3  SING N N 12 
TV9 C3  C4  SING N N 13 
TV9 C3  C5  SING N N 14 
TV9 C4  C5  SING N N 15 
TV9 C4  H1  SING N N 16 
TV9 C4  H2  SING N N 17 
TV9 C5  H3  SING N N 18 
TV9 C5  H4  SING N N 19 
TV9 C7  H5  SING N N 20 
TV9 C8  H6  SING N N 21 
TV9 C10 H7  SING N N 22 
TV9 N   H8  SING N N 23 
TV9 C   H9  SING N N 24 
TV9 C   H10 SING N N 25 
TV9 C   H11 SING N N 26 
TV9 C1  H12 SING N N 27 
TV9 C3  H13 SING N N 28 
TV9 C9  H14 SING N N 29 
# 
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 
TV9 SMILES           ACDLabs              12.01 "CC(NC(=O)C1CC1)c1cccnc1"                                                                           
TV9 InChI            InChI                1.06  "InChI=1S/C11H14N2O/c1-8(10-3-2-6-12-7-10)13-11(14)9-4-5-9/h2-3,6-9H,4-5H2,1H3,(H,13,14)/t8-/m0/s1" 
TV9 InChIKey         InChI                1.06  XMSIZXIEDPYJDR-QMMMGPOBSA-N                                                                         
TV9 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)C1CC1)c2cccnc2"                                                                       
TV9 SMILES           CACTVS               3.385 "C[CH](NC(=O)C1CC1)c2cccnc2"                                                                        
TV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccnc1)NC(=O)C2CC2"                                                                      
TV9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccnc1)NC(=O)C2CC2"                                                                           
# 
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 
TV9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide"     
TV9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-pyridin-3-ylethyl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TV9 "Create component" 2023-08-28 RCSB 
TV9 "Initial release"  2023-11-29 RCSB 
# 
