data_A1AM1
# 
_chem_comp.id                                    A1AM1 
_chem_comp.name                                  "N-{[(4R)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        208.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AM1 
_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        7H31 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AM1 N1  N1  N 0 1 Y N N N N N 22.110 13.795 0.361  -0.941 -2.045 -0.036 N1  A1AM1 1  
A1AM1 N3  N2  N 0 1 Y N N N N N 23.704 12.668 1.296  -1.482 0.012  -0.232 N3  A1AM1 2  
A1AM1 C4  C1  C 0 1 Y N N N N N 22.666 13.488 1.514  -0.483 -0.875 -0.402 C4  A1AM1 3  
A1AM1 C5  C2  C 0 1 Y N N N N N 23.659 12.396 0.013  -2.538 -0.691 0.251  C5  A1AM1 4  
A1AM1 C6  C3  C 0 1 N N N N N N 24.611 11.435 -0.559 -3.875 -0.082 0.588  C6  A1AM1 5  
A1AM1 C7  C4  C 0 1 N N N N N N 25.838 11.960 -0.070 -3.698 1.440  0.678  C7  A1AM1 6  
A1AM1 C8  C5  C 0 1 N N N N N N 25.881 11.564 1.338  -2.940 1.935  -0.557 C8  A1AM1 7  
A1AM1 N   N3  N 0 1 N N N N N N 20.942 14.737 2.559  1.780  -0.245 0.208  N   A1AM1 8  
A1AM1 C   C6  C 0 1 N N N N N N 18.543 16.165 2.458  5.383  0.704  0.619  C   A1AM1 9  
A1AM1 O   O1  O 0 1 N N N N N N 19.836 12.864 2.319  3.511  0.058  -1.146 O   A1AM1 10 
A1AM1 C1  C7  C 0 1 N N N N N N 18.540 14.818 2.105  3.977  0.401  1.142  C1  A1AM1 11 
A1AM1 C2  C8  C 0 1 N N N N N N 19.811 14.045 2.351  3.074  0.059  -0.015 C2  A1AM1 12 
A1AM1 C3  C9  C 0 1 N N N N N N 22.127 13.948 2.830  0.902  -0.577 -0.917 C3  A1AM1 13 
A1AM1 C9  C10 C 0 1 N N N N N N 24.854 12.302 2.113  -1.487 1.450  -0.496 C9  A1AM1 14 
A1AM1 N2  N4  N 0 1 Y N N N N N 22.735 13.054 -0.593 -2.165 -1.931 0.352  N2  A1AM1 15 
A1AM1 H9  H1  H 0 1 N N N N N N 24.430 10.415 -0.189 -4.597 -0.323 -0.193 H9  A1AM1 16 
A1AM1 H8  H2  H 0 1 N N N N N N 24.578 11.437 -1.659 -4.225 -0.469 1.545  H8  A1AM1 17 
A1AM1 H10 H3  H 0 1 N N N N N N 26.689 11.531 -0.619 -4.677 1.918  0.720  H10 A1AM1 18 
A1AM1 H11 H4  H 0 1 N N N N N N 25.855 13.056 -0.165 -3.132 1.688  1.576  H11 A1AM1 19 
A1AM1 H13 H5  H 0 1 N N N N N N 25.688 10.484 1.417  -3.416 1.544  -1.457 H13 A1AM1 20 
A1AM1 H12 H6  H 0 1 N N N N N N 26.876 11.790 1.748  -2.958 3.024  -0.582 H12 A1AM1 21 
A1AM1 H5  H7  H 0 1 N N N N N N 20.966 15.736 2.529  1.430  -0.244 1.112  H5  A1AM1 22 
A1AM1 H   H8  H 0 1 N N N N N N 17.562 16.607 2.228  5.773  -0.171 0.100  H   A1AM1 23 
A1AM1 H2  H9  H 0 1 N N N N N N 18.745 16.261 3.535  5.340  1.547  -0.070 H2  A1AM1 24 
A1AM1 H1  H10 H 0 1 N N N N N N 19.325 16.691 1.890  6.036  0.951  1.456  H1  A1AM1 25 
A1AM1 H4  H11 H 0 1 N N N N N N 17.737 14.327 2.675  4.020  -0.442 1.831  H4  A1AM1 26 
A1AM1 H3  H12 H 0 1 N N N N N N 18.317 14.757 1.030  3.587  1.276  1.662  H3  A1AM1 27 
A1AM1 H6  H13 H 0 1 N N N N N N 22.877 14.562 3.350  1.292  -1.452 -1.437 H6  A1AM1 28 
A1AM1 H7  H14 H 0 1 N N N N N N 21.867 13.080 3.454  0.859  0.266  -1.606 H7  A1AM1 29 
A1AM1 H15 H15 H 0 1 N N N N N N 24.511 11.666 2.942  -0.961 1.971  0.304  H15 A1AM1 30 
A1AM1 H14 H16 H 0 1 N N N N N N 25.307 13.219 2.518  -0.995 1.648  -1.449 H14 A1AM1 31 
# 
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 
A1AM1 C  C1  SING N N 1  
A1AM1 C1 C2  SING N N 2  
A1AM1 C2 O   DOUB N N 3  
A1AM1 N  C2  SING N N 4  
A1AM1 C3 N   SING N N 5  
A1AM1 C4 C3  SING N N 6  
A1AM1 C4 N1  DOUB Y N 7  
A1AM1 N1 N2  SING Y N 8  
A1AM1 N2 C5  DOUB Y N 9  
A1AM1 C5 C6  SING N N 10 
A1AM1 C6 C7  SING N N 11 
A1AM1 C7 C8  SING N N 12 
A1AM1 C8 C9  SING N N 13 
A1AM1 C9 N3  SING N N 14 
A1AM1 N3 C4  SING Y N 15 
A1AM1 C5 N3  SING Y N 16 
A1AM1 C6 H9  SING N N 17 
A1AM1 C6 H8  SING N N 18 
A1AM1 C7 H10 SING N N 19 
A1AM1 C7 H11 SING N N 20 
A1AM1 C8 H13 SING N N 21 
A1AM1 C8 H12 SING N N 22 
A1AM1 N  H5  SING N N 23 
A1AM1 C  H   SING N N 24 
A1AM1 C  H2  SING N N 25 
A1AM1 C  H1  SING N N 26 
A1AM1 C1 H4  SING N N 27 
A1AM1 C1 H3  SING N N 28 
A1AM1 C3 H6  SING N N 29 
A1AM1 C3 H7  SING N N 30 
A1AM1 C9 H15 SING N N 31 
A1AM1 C9 H14 SING N N 32 
# 
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 
A1AM1 SMILES           ACDLabs              12.01 "CCC(=O)NCc1nnc2CCCCn12"                                                           
A1AM1 InChI            InChI                1.06  "InChI=1S/C10H16N4O/c1-2-10(15)11-7-9-13-12-8-5-3-4-6-14(8)9/h2-7H2,1H3,(H,11,15)" 
A1AM1 InChIKey         InChI                1.06  IOOTXFHTMOUUHM-UHFFFAOYSA-N                                                        
A1AM1 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)NCc1nnc2CCCCn12"                                                           
A1AM1 SMILES           CACTVS               3.385 "CCC(=O)NCc1nnc2CCCCn12"                                                           
A1AM1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)NCc1nnc2n1CCCC2"                                                           
A1AM1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)NCc1nnc2n1CCCC2"                                                           
# 
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 
A1AM1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(4R)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide" 
A1AM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)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 
A1AM1 "Create component" 2024-04-15 RCSB 
A1AM1 "Initial release"  2024-04-24 RCSB 
# 
