data_A1A0U
# 
_chem_comp.id                                    A1A0U 
_chem_comp.name                                  "(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-02 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        396.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0U 
_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        9CYD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A0U C10  C1  C 0 1 N N R N N N 27.148 33.156 -35.236 1.082  -1.923 0.497  C10  A1A0U 1  
A1A0U C13  C2  C 0 1 N N N N N N 29.905 32.844 -32.330 3.856  0.359  -0.633 C13  A1A0U 2  
A1A0U C01  C3  C 0 1 N N N N N N 18.899 30.784 -38.667 -7.685 2.469  -0.296 C01  A1A0U 3  
A1A0U C03  C4  C 0 1 Y N N N N N 20.701 31.191 -37.257 -5.428 1.787  0.008  C03  A1A0U 4  
A1A0U C04  C5  C 0 1 Y N N N N N 21.771 30.595 -37.843 -4.125 2.027  0.383  C04  A1A0U 5  
A1A0U C05  C6  C 0 1 Y N N N N N 23.044 31.078 -37.578 -3.175 0.998  0.284  C05  A1A0U 6  
A1A0U C06  C7  C 0 1 Y N N N N N 23.228 32.158 -36.707 -3.574 -0.273 -0.201 C06  A1A0U 7  
A1A0U C07  C8  C 0 1 Y N N N N N 24.515 32.637 -36.460 -2.627 -1.303 -0.301 C07  A1A0U 8  
A1A0U C08  C9  C 0 1 Y N N N N N 25.622 32.077 -37.013 -1.316 -1.061 0.077  C08  A1A0U 9  
A1A0U C09  C10 C 0 1 N N N N N N 26.899 32.658 -36.700 -0.314 -2.140 -0.026 C09  A1A0U 10 
A1A0U C11  C11 C 0 1 N N N N N N 28.520 32.860 -34.588 1.766  -0.821 -0.315 C11  A1A0U 11 
A1A0U C14  C12 C 0 1 N N N N N N 29.791 31.333 -32.006 3.260  1.758  -0.459 C14  A1A0U 12 
A1A0U C15  C13 C 0 1 N N N N N N 31.020 30.918 -31.202 4.027  2.751  -1.334 C15  A1A0U 13 
A1A0U C16  C14 C 0 1 N N N N N N 32.347 31.216 -31.991 5.499  2.768  -0.917 C16  A1A0U 14 
A1A0U C18  C15 C 0 1 N N N N N N 32.383 32.690 -32.468 6.095  1.370  -1.090 C18  A1A0U 15 
A1A0U C19  C16 C 0 1 N N N N N N 31.123 33.103 -33.225 5.328  0.377  -0.215 C19  A1A0U 16 
A1A0U C20  C17 C 0 1 N N N N N N 28.588 34.977 -33.128 3.082  -0.144 1.605  C20  A1A0U 17 
A1A0U C21  C18 C 0 1 N N N N N N 28.100 35.446 -34.484 2.437  -1.227 2.474  C21  A1A0U 18 
A1A0U C22  C19 C 0 1 N N N N N N 26.897 34.684 -35.066 1.018  -1.503 1.968  C22  A1A0U 19 
A1A0U C25  C20 C 0 1 N N N N N N 30.155 33.093 -37.913 -0.195 -5.530 -1.196 C25  A1A0U 20 
A1A0U C26  C21 C 0 1 Y N N N N N 25.443 30.994 -37.893 -0.932 0.204  0.557  C26  A1A0U 21 
A1A0U C27  C22 C 0 1 Y N N N N N 24.191 30.515 -38.158 -1.835 1.212  0.659  C27  A1A0U 22 
A1A0U C28  C23 C 0 1 Y N N N N N 22.092 32.743 -36.117 -4.914 -0.483 -0.576 C28  A1A0U 23 
A1A0U C29  C24 C 0 1 Y N N N N N 20.838 32.281 -36.374 -5.815 0.529  -0.465 C29  A1A0U 24 
A1A0U N12  N1  N 0 1 N N N N N N 28.682 33.448 -33.116 3.120  -0.595 0.208  N12  A1A0U 25 
A1A0U N23  N2  N 0 1 N N N N N N 27.855 32.784 -37.608 -0.635 -3.272 -0.565 N23  A1A0U 26 
A1A0U O02  O1  O 0 1 N N N N N N 19.464 30.639 -37.502 -6.348 2.781  0.103  O02  A1A0U 27 
A1A0U O17  O2  O 0 1 N N N N N N 32.413 30.313 -33.097 5.601  3.163  0.453  O17  A1A0U 28 
A1A0U O24  O3  O 0 1 N N N N N N 29.008 33.370 -37.265 0.292  -4.342 -0.568 O24  A1A0U 29 
A1A0U H101 H1  H 0 0 N N N N N N 26.397 32.651 -34.611 1.652  -2.848 0.407  H101 A1A0U 30 
A1A0U H131 H2  H 0 0 N N N N N N 30.026 33.401 -31.389 3.778  0.058  -1.677 H131 A1A0U 31 
A1A0U H012 H3  H 0 0 N N N N N N 17.923 30.276 -38.668 -7.690 2.164  -1.342 H012 A1A0U 32 
A1A0U H011 H4  H 0 0 N N N N N N 18.755 31.855 -38.874 -8.067 1.656  0.321  H011 A1A0U 33 
A1A0U H013 H5  H 0 0 N N N N N N 19.542 30.344 -39.444 -8.316 3.348  -0.170 H013 A1A0U 34 
A1A0U H041 H6  H 0 0 N N N N N N 21.633 29.755 -38.507 -3.836 3.000  0.750  H041 A1A0U 35 
A1A0U H071 H7  H 0 0 N N N N N N 24.636 33.486 -35.804 -2.917 -2.276 -0.668 H071 A1A0U 36 
A1A0U H112 H8  H 0 0 N N N N N N 28.652 31.769 -34.541 1.826  -1.123 -1.360 H112 A1A0U 37 
A1A0U H111 H9  H 0 0 N N N N N N 29.304 33.297 -35.223 1.188  0.100  -0.236 H111 A1A0U 38 
A1A0U H141 H10 H 0 0 N N N N N N 28.881 31.147 -31.416 2.212  1.745  -0.756 H141 A1A0U 39 
A1A0U H142 H11 H 0 0 N N N N N N 29.746 30.755 -32.941 3.338  2.059  0.586  H142 A1A0U 40 
A1A0U H151 H12 H 0 0 N N N N N N 31.034 31.477 -30.254 3.949  2.450  -2.379 H151 A1A0U 41 
A1A0U H152 H13 H 0 0 N N N N N N 30.963 29.840 -30.991 3.603  3.747  -1.211 H152 A1A0U 42 
A1A0U H161 H14 H 0 0 N N N N N N 33.196 31.047 -31.313 6.045  3.476  -1.540 H161 A1A0U 43 
A1A0U H182 H15 H 0 0 N N N N N N 32.492 33.341 -31.588 6.017  1.069  -2.135 H182 A1A0U 44 
A1A0U H181 H16 H 0 0 N N N N N N 33.250 32.823 -33.132 7.143  1.382  -0.793 H181 A1A0U 45 
A1A0U H191 H17 H 0 0 N N N N N N 31.176 34.172 -33.477 5.406  0.677  0.830  H191 A1A0U 46 
A1A0U H192 H18 H 0 0 N N N N N N 31.036 32.512 -34.149 5.753  -0.620 -0.339 H192 A1A0U 47 
A1A0U H201 H19 H 0 0 N N N N N N 27.882 35.306 -32.351 2.497  0.773  1.675  H201 A1A0U 48 
A1A0U H202 H20 H 0 0 N N N N N N 29.581 35.406 -32.928 4.097  0.044  1.954  H202 A1A0U 49 
A1A0U H212 H21 H 0 0 N N N N N N 27.816 36.505 -34.392 3.028  -2.141 2.415  H212 A1A0U 50 
A1A0U H211 H22 H 0 0 N N N N N N 28.935 35.351 -35.194 2.395  -0.886 3.508  H211 A1A0U 51 
A1A0U H222 H23 H 0 0 N N N N N N 26.039 34.822 -34.392 0.416  -0.600 2.062  H222 A1A0U 52 
A1A0U H221 H24 H 0 0 N N N N N N 26.661 35.109 -36.053 0.571  -2.304 2.556  H221 A1A0U 53 
A1A0U H252 H25 H 0 0 N N N N N N 30.976 33.679 -37.474 -0.443 -5.317 -2.235 H252 A1A0U 54 
A1A0U H251 H26 H 0 0 N N N N N N 30.380 32.020 -37.818 0.573  -6.302 -1.157 H251 A1A0U 55 
A1A0U H253 H27 H 0 0 N N N N N N 30.047 33.353 -38.976 -1.086 -5.878 -0.673 H253 A1A0U 56 
A1A0U H261 H28 H 0 0 N N N N N N 26.302 30.538 -38.363 0.094  0.376  0.847  H261 A1A0U 57 
A1A0U H271 H29 H 0 0 N N N N N N 24.081 29.679 -38.833 -1.526 2.178  1.029  H271 A1A0U 58 
A1A0U H281 H30 H 0 0 N N N N N N 22.218 33.578 -35.444 -5.227 -1.448 -0.947 H281 A1A0U 59 
A1A0U H291 H31 H 0 0 N N N N N N 19.973 32.736 -35.915 -6.843 0.360  -0.750 H291 A1A0U 60 
A1A0U H171 H33 H 0 0 N N N N N N 33.209 30.474 -33.591 6.508  3.196  0.786  H171 A1A0U 61 
# 
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 
A1A0U O02 C01  SING N N 1  
A1A0U C03 O02  SING N N 2  
A1A0U C04 C03  DOUB Y N 3  
A1A0U C05 C04  SING Y N 4  
A1A0U C06 C05  DOUB Y N 5  
A1A0U C08 C07  DOUB Y N 6  
A1A0U C11 C10  SING N N 7  
A1A0U N12 C11  SING N N 8  
A1A0U C14 C13  SING N N 9  
A1A0U C15 C14  SING N N 10 
A1A0U C16 C15  SING N N 11 
A1A0U O17 C16  SING N N 12 
A1A0U C18 C16  SING N N 13 
A1A0U C19 C18  SING N N 14 
A1A0U C13 N12  SING N N 15 
A1A0U C20 N12  SING N N 16 
A1A0U C21 C20  SING N N 17 
A1A0U C22 C21  SING N N 18 
A1A0U C10 C09  SING N N 19 
A1A0U N23 C09  DOUB N E 20 
A1A0U O24 N23  SING N N 21 
A1A0U C25 O24  SING N N 22 
A1A0U C09 C08  SING N N 23 
A1A0U C26 C08  SING Y N 24 
A1A0U C27 C26  DOUB Y N 25 
A1A0U C07 C06  SING Y N 26 
A1A0U C28 C06  SING Y N 27 
A1A0U C29 C28  DOUB Y N 28 
A1A0U C03 C29  SING Y N 29 
A1A0U C05 C27  SING Y N 30 
A1A0U C10 C22  SING N N 31 
A1A0U C13 C19  SING N N 32 
A1A0U C10 H101 SING N N 33 
A1A0U C13 H131 SING N N 34 
A1A0U C01 H012 SING N N 35 
A1A0U C01 H011 SING N N 36 
A1A0U C01 H013 SING N N 37 
A1A0U C04 H041 SING N N 38 
A1A0U C07 H071 SING N N 39 
A1A0U C11 H112 SING N N 40 
A1A0U C11 H111 SING N N 41 
A1A0U C14 H141 SING N N 42 
A1A0U C14 H142 SING N N 43 
A1A0U C15 H151 SING N N 44 
A1A0U C15 H152 SING N N 45 
A1A0U C16 H161 SING N N 46 
A1A0U C18 H182 SING N N 47 
A1A0U C18 H181 SING N N 48 
A1A0U C19 H191 SING N N 49 
A1A0U C19 H192 SING N N 50 
A1A0U C20 H201 SING N N 51 
A1A0U C20 H202 SING N N 52 
A1A0U C21 H212 SING N N 53 
A1A0U C21 H211 SING N N 54 
A1A0U C22 H222 SING N N 55 
A1A0U C22 H221 SING N N 56 
A1A0U C25 H252 SING N N 57 
A1A0U C25 H251 SING N N 58 
A1A0U C25 H253 SING N N 59 
A1A0U C26 H261 SING N N 60 
A1A0U C27 H271 SING N N 61 
A1A0U C28 H281 SING N N 62 
A1A0U C29 H291 SING N N 63 
A1A0U O17 H171 SING N N 64 
# 
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 
A1A0U SMILES           ACDLabs              12.01 "COc1ccc2cc(ccc2c1)C(=N\OC)\C1CCCN(C1)C1CCC(O)CC1"                                                                                                                                         
A1A0U InChI            InChI                1.06  "InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1" 
A1A0U InChIKey         InChI                1.06  HBEFVCXLBNQERU-VKIXPFCZSA-N                                                                                                                                                                
A1A0U SMILES_CANONICAL CACTVS               3.385 "CO\N=C(/[C@@H]1CCCN(C1)[C@H]2CC[C@@H](O)CC2)c3ccc4cc(OC)ccc4c3"                                                                                                                           
A1A0U SMILES           CACTVS               3.385 "CON=C([CH]1CCCN(C1)[CH]2CC[CH](O)CC2)c3ccc4cc(OC)ccc4c3"                                                                                                                                  
A1A0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)/C(=N/OC)/[C@@H]3CCCN(C3)C4CCC(CC4)O"                                                                                                                                   
A1A0U SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)C(=NOC)C3CCCN(C3)C4CCC(CC4)O"                                                                                                                                           
# 
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 
A1A0U "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol"          
A1A0U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{R})-3-[(~{E})-~{N}-methoxy-~{C}-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A0U "Create component" 2024-08-02 RCSB 
A1A0U "Initial release"  2025-04-09 RCSB 
# 
