data_A1IAP
# 
_chem_comp.id                                    A1IAP 
_chem_comp.name                                  "1-methyl-4-[(2S)-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4H-pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CHITOTRIOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        323.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAP 
_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        9F84 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IAP C13  C1  C 0 1 N N N N N N 7.642  3.603  65.539 -1.059 2.957  0.076  C13  A1IAP 1  
A1IAP C23  C2  C 0 1 Y N N N N N 9.470  1.642  62.154 1.497  -1.448 -0.340 C23  A1IAP 2  
A1IAP C12  C3  C 0 1 N N N N N N 6.834  4.673  65.929 -0.150 3.895  -0.076 C12  A1IAP 3  
A1IAP C22  C4  C 0 1 Y N N N N N 8.538  0.675  61.718 1.606  -1.345 -1.737 C22  A1IAP 4  
A1IAP C11  C5  C 0 1 N N N N N N 5.876  6.158  67.630 2.210  4.516  -0.476 C11  A1IAP 5  
A1IAP C21  C6  C 0 1 Y N N N N N 8.321  0.447  60.377 2.798  -1.604 -2.340 C21  A1IAP 6  
A1IAP C01  C7  C 0 1 N N N N N N 11.259 -3.004 66.368 -6.251 -0.766 -0.940 C01  A1IAP 7  
A1IAP C02  C8  C 0 1 N N N N N N 12.114 -1.947 65.607 -5.111 -1.030 0.047  C02  A1IAP 8  
A1IAP C03  C9  C 0 1 N N N N N N 11.446 -0.560 65.473 -3.772 -0.730 -0.628 C03  A1IAP 9  
A1IAP C05  C10 C 0 1 N N S N N N 8.973  1.137  64.643 -0.938 -0.791 -0.471 C05  A1IAP 10 
A1IAP C06  C11 C 0 1 N N N N N N 9.238  1.752  66.035 -0.833 0.683  -0.864 C06  A1IAP 11 
A1IAP C07  C12 C 0 1 N N N N N N 8.388  2.860  66.463 -0.684 1.538  0.396  C07  A1IAP 12 
A1IAP C08  C13 C 0 1 N N N N N N 8.290  3.260  67.822 0.732  1.451  0.887  C08  A1IAP 13 
A1IAP C09  C14 C 0 1 N N N N N N 7.485  4.324  68.197 1.587  2.435  0.711  C09  A1IAP 14 
A1IAP C14  C15 C 0 1 Y N N N N N 9.700  1.911  63.566 0.283  -1.188 0.319  C14  A1IAP 15 
A1IAP C15  C16 C 0 1 Y N N N N N 10.634 2.870  63.862 0.215  -1.298 1.674  C15  A1IAP 16 
A1IAP C16  C17 C 0 1 Y N N N N N 11.337 3.582  62.844 1.333  -1.664 2.421  C16  A1IAP 17 
A1IAP C17  C18 C 0 1 Y N N N N N 11.105 3.342  61.525 2.525  -1.923 1.818  C17  A1IAP 18 
A1IAP C18  C19 C 0 1 Y N N N N N 10.157 2.359  61.156 2.635  -1.816 0.421  C18  A1IAP 19 
A1IAP C19  C20 C 0 1 Y N N N N N 9.951  2.102  59.754 3.849  -2.075 -0.238 C19  A1IAP 20 
A1IAP C20  C21 C 0 1 Y N N N N N 9.029  1.163  59.386 3.916  -1.969 -1.593 C20  A1IAP 21 
A1IAP N10  N1  N 0 1 N N N N N N 6.757  5.035  67.235 1.200  3.599  0.058  N10  A1IAP 22 
A1IAP S04  S1  S 0 1 N N N N N N 9.710  -0.605 64.814 -2.421 -1.043 0.542  S04  A1IAP 23 
A1IAP H131 H1  H 0 0 N N N N N N 7.693  3.340  64.493 -2.103 3.214  -0.028 H131 A1IAP 24 
A1IAP H121 H2  H 0 0 N N N N N N 6.267  5.216  65.187 -0.456 4.905  -0.308 H121 A1IAP 25 
A1IAP H221 H3  H 0 0 N N N N N N 7.985  0.104  62.449 0.748  -1.062 -2.329 H221 A1IAP 26 
A1IAP H113 H4  H 0 0 N N N N N N 5.397  6.581  66.735 2.481  5.243  0.289  H113 A1IAP 27 
A1IAP H111 H5  H 0 0 N N N N N N 5.102  5.792  68.321 3.095  3.950  -0.770 H111 A1IAP 28 
A1IAP H112 H6  H 0 0 N N N N N N 6.474  6.935  68.128 1.806  5.035  -1.345 H112 A1IAP 29 
A1IAP H211 H7  H 0 0 N N N N N N 7.595  -0.294 60.077 2.879  -1.524 -3.414 H211 A1IAP 30 
A1IAP H012 H8  H 0 0 N N N N N N 11.809 -3.956 66.416 -7.205 -0.979 -0.458 H012 A1IAP 31 
A1IAP H011 H9  H 0 0 N N N N N N 11.057 -2.646 67.388 -6.226 0.278  -1.252 H011 A1IAP 32 
A1IAP H013 H10 H 0 0 N N N N N N 10.308 -3.157 65.837 -6.132 -1.409 -1.812 H013 A1IAP 33 
A1IAP H021 H11 H 0 0 N N N N N N 13.064 -1.820 66.147 -5.230 -0.387 0.919  H021 A1IAP 34 
A1IAP H022 H12 H 0 0 N N N N N N 12.315 -2.331 64.596 -5.136 -2.074 0.360  H022 A1IAP 35 
A1IAP H031 H13 H 0 0 N N N N N N 11.424 -0.091 66.468 -3.653 -1.373 -1.500 H031 A1IAP 36 
A1IAP H032 H14 H 0 0 N N N N N N 12.057 0.052  64.792 -3.748 0.314  -0.941 H032 A1IAP 37 
A1IAP H051 H15 H 0 0 N N N N N N 7.898  1.030  64.435 -1.003 -1.404 -1.370 H051 A1IAP 38 
A1IAP H062 H16 H 0 0 N N N N N N 10.277 2.114  66.041 0.037  0.827  -1.505 H062 A1IAP 39 
A1IAP H061 H17 H 0 0 N N N N N N 9.126  0.947  66.776 -1.733 0.981  -1.401 H061 A1IAP 40 
A1IAP H081 H18 H 0 0 N N N N N N 8.851  2.727  68.575 1.056  0.557  1.398  H081 A1IAP 41 
A1IAP H091 H19 H 0 0 N N N N N N 7.419  4.606  69.237 2.600  2.335  1.073  H091 A1IAP 42 
A1IAP H151 H20 H 0 0 N N N N N N 10.844 3.094  64.897 -0.719 -1.097 2.178  H151 A1IAP 43 
A1IAP H161 H21 H 0 0 N N N N N N 12.067 4.326  63.126 1.253  -1.742 3.495  H161 A1IAP 44 
A1IAP H171 H22 H 0 0 N N N N N N 11.639 3.896  60.767 3.383  -2.205 2.410  H171 A1IAP 45 
A1IAP H191 H23 H 0 0 N N N N N N 10.515 2.641  59.007 4.723  -2.363 0.328  H191 A1IAP 46 
A1IAP H201 H24 H 0 0 N N N N N N 8.842  0.969  58.340 4.850  -2.169 -2.097 H201 A1IAP 47 
A1IAP H1   H25 H 0 1 N N N N N N 7.544  2.168  66.599 -1.354 1.157  1.167  H1   A1IAP 48 
# 
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 
A1IAP C02 C01  SING N N 1  
A1IAP C03 C02  SING N N 2  
A1IAP S04 C03  SING N N 3  
A1IAP C05 S04  SING N N 4  
A1IAP C07 C06  SING N N 5  
A1IAP C08 C07  SING N N 6  
A1IAP C09 C08  DOUB N N 7  
A1IAP N10 C09  SING N N 8  
A1IAP C11 N10  SING N N 9  
A1IAP C12 N10  SING N N 10 
A1IAP C13 C12  DOUB N N 11 
A1IAP C06 C05  SING N N 12 
A1IAP C14 C05  SING N N 13 
A1IAP C15 C14  DOUB Y N 14 
A1IAP C16 C15  SING Y N 15 
A1IAP C17 C16  DOUB Y N 16 
A1IAP C18 C17  SING Y N 17 
A1IAP C19 C18  SING Y N 18 
A1IAP C20 C19  DOUB Y N 19 
A1IAP C21 C20  SING Y N 20 
A1IAP C22 C21  DOUB Y N 21 
A1IAP C23 C22  SING Y N 22 
A1IAP C07 C13  SING N N 23 
A1IAP C14 C23  SING Y N 24 
A1IAP C18 C23  DOUB Y N 25 
A1IAP C13 H131 SING N N 26 
A1IAP C12 H121 SING N N 27 
A1IAP C22 H221 SING N N 28 
A1IAP C11 H113 SING N N 29 
A1IAP C11 H111 SING N N 30 
A1IAP C11 H112 SING N N 31 
A1IAP C21 H211 SING N N 32 
A1IAP C01 H012 SING N N 33 
A1IAP C01 H011 SING N N 34 
A1IAP C01 H013 SING N N 35 
A1IAP C02 H021 SING N N 36 
A1IAP C02 H022 SING N N 37 
A1IAP C03 H031 SING N N 38 
A1IAP C03 H032 SING N N 39 
A1IAP C05 H051 SING N N 40 
A1IAP C06 H062 SING N N 41 
A1IAP C06 H061 SING N N 42 
A1IAP C08 H081 SING N N 43 
A1IAP C09 H091 SING N N 44 
A1IAP C15 H151 SING N N 45 
A1IAP C16 H161 SING N N 46 
A1IAP C17 H171 SING N N 47 
A1IAP C19 H191 SING N N 48 
A1IAP C20 H201 SING N N 49 
A1IAP C07 H1   SING N N 50 
# 
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 
A1IAP InChI            InChI                1.06  "InChI=1S/C21H25NS/c1-3-15-23-21(16-17-11-13-22(2)14-12-17)20-10-6-8-18-7-4-5-9-19(18)20/h4-14,17,21H,3,15-16H2,1-2H3/t21-/m0/s1" 
A1IAP InChIKey         InChI                1.06  BKPMCVBRTHNXHQ-NRFANRHFSA-N                                                                                                       
A1IAP SMILES_CANONICAL CACTVS               3.385 "CCCS[C@@H](CC1C=CN(C)C=C1)c2cccc3ccccc23"                                                                                        
A1IAP SMILES           CACTVS               3.385 "CCCS[CH](CC1C=CN(C)C=C1)c2cccc3ccccc23"                                                                                          
A1IAP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCS[C@@H](CC1C=CN(C=C1)C)c2cccc3c2cccc3"                                                                                        
A1IAP SMILES           "OpenEye OEToolkits" 2.0.7 "CCCSC(CC1C=CN(C=C1)C)c2cccc3c2cccc3"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IAP 
_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        "1-methyl-4-[(2~{S})-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4~{H}-pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAP "Create component" 2024-05-08 PDBE 
A1IAP "Initial release"  2025-05-21 RCSB 
# 
