data_A1CX8
# 
_chem_comp.id                                    A1CX8 
_chem_comp.name                                  "2-{[(1R,2R)-2-methylcyclopentyl]amino}ethan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H17 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        143.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CX8 
_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        13RZ 
_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 
A1CX8 C1  C1  C 0 1 N N N N N N -29.311 5.552  6.170  -1.963 2.066  0.517  C1  A1CX8 1  
A1CX8 C2  C2  C 0 1 N N R N N N -28.951 6.338  7.417  -1.509 0.863  -0.312 C2  A1CX8 2  
A1CX8 C3  C3  C 0 1 N N N N N N -28.697 5.449  8.644  -2.719 -0.031 -0.654 C3  A1CX8 3  
A1CX8 C4  C4  C 0 1 N N N N N N -28.912 6.364  9.869  -2.160 -1.473 -0.572 C4  A1CX8 4  
A1CX8 C5  C5  C 0 1 N N N N N N -29.566 7.636  9.333  -1.191 -1.397 0.633  C5  A1CX8 5  
A1CX8 C6  C6  C 0 1 N N R N N N -30.053 7.295  7.915  -0.537 -0.005 0.506  C6  A1CX8 6  
A1CX8 N1  N1  N 0 1 N N N N N N -30.402 8.450  7.082  0.750  -0.116 -0.193 N1  A1CX8 7  
A1CX8 C7  C7  C 0 1 N N N N N N -31.480 9.281  7.632  1.840  -0.395 0.751  C7  A1CX8 8  
A1CX8 C8  C8  C 0 1 N N N N N N -31.522 10.684 7.064  3.161  -0.503 -0.012 C8  A1CX8 9  
A1CX8 O1  O1  O 0 1 N N N N N N -32.644 11.430 7.515  3.480  0.762  -0.594 O1  A1CX8 10 
A1CX8 H1  H1  H 0 1 N N N N N N -28.470 4.900  5.891  -1.095 2.664  0.796  H1  A1CX8 11 
A1CX8 H2  H2  H 0 1 N N N N N N -30.201 4.937  6.369  -2.650 2.674  -0.070 H2  A1CX8 12 
A1CX8 H3  H3  H 0 1 N N N N N N -29.524 6.249  5.346  -2.467 1.716  1.418  H3  A1CX8 13 
A1CX8 H4  H4  H 0 1 N N N N N N -28.043 6.926  7.216  -1.025 1.204  -1.228 H4  A1CX8 14 
A1CX8 H5  H5  H 0 1 N N N N N N -29.406 4.608  8.663  -3.516 0.112  0.076  H5  A1CX8 15 
A1CX8 H6  H6  H 0 1 N N N N N N -27.668 5.060  8.631  -3.079 0.183  -1.660 H6  A1CX8 16 
A1CX8 H7  H7  H 0 1 N N N N N N -29.571 5.874  10.601 -2.961 -2.187 -0.380 H7  A1CX8 17 
A1CX8 H8  H8  H 0 1 N N N N N N -27.948 6.600  10.344 -1.625 -1.732 -1.486 H8  A1CX8 18 
A1CX8 H9  H9  H 0 1 N N N N N N -28.835 8.457  9.299  -1.741 -1.475 1.571  H9  A1CX8 19 
A1CX8 H10 H10 H 0 1 N N N N N N -30.415 7.927  9.969  -0.438 -2.182 0.567  H10 A1CX8 20 
A1CX8 H11 H11 H 0 1 N N N N N N -30.963 6.689  8.034  -0.390 0.430  1.494  H11 A1CX8 21 
A1CX8 H12 H12 H 0 1 N N N N N N -30.690 8.115  6.185  0.942  0.716  -0.731 H12 A1CX8 22 
A1CX8 H14 H14 H 0 1 N N N N N N -31.342 9.352  8.721  1.906  0.413  1.479  H14 A1CX8 23 
A1CX8 H15 H15 H 0 1 N N N N N N -32.441 8.791  7.416  1.641  -1.334 1.268  H15 A1CX8 24 
A1CX8 H16 H16 H 0 1 N N N N N N -31.563 10.617 5.967  3.955  -0.798 0.675  H16 A1CX8 25 
A1CX8 H17 H17 H 0 1 N N N N N N -30.605 11.212 7.365  3.066  -1.251 -0.799 H17 A1CX8 26 
A1CX8 H18 H18 H 0 1 N N N N N N -32.622 12.299 7.131  4.308  0.768  -1.094 H18 A1CX8 27 
# 
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 
A1CX8 C1 C2  SING N N 1  
A1CX8 C8 O1  SING N N 2  
A1CX8 C8 C7  SING N N 3  
A1CX8 N1 C7  SING N N 4  
A1CX8 N1 C6  SING N N 5  
A1CX8 C2 C6  SING N N 6  
A1CX8 C2 C3  SING N N 7  
A1CX8 C6 C5  SING N N 8  
A1CX8 C3 C4  SING N N 9  
A1CX8 C5 C4  SING N N 10 
A1CX8 C1 H1  SING N N 11 
A1CX8 C1 H2  SING N N 12 
A1CX8 C1 H3  SING N N 13 
A1CX8 C2 H4  SING N N 14 
A1CX8 C3 H5  SING N N 15 
A1CX8 C3 H6  SING N N 16 
A1CX8 C4 H7  SING N N 17 
A1CX8 C4 H8  SING N N 18 
A1CX8 C5 H9  SING N N 19 
A1CX8 C5 H10 SING N N 20 
A1CX8 C6 H11 SING N N 21 
A1CX8 N1 H12 SING N N 22 
A1CX8 C7 H14 SING N N 23 
A1CX8 C7 H15 SING N N 24 
A1CX8 C8 H16 SING N N 25 
A1CX8 C8 H17 SING N N 26 
A1CX8 O1 H18 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 
A1CX8 SMILES           ACDLabs              14.52   OCCNC1CCCC1C                                                             
A1CX8 InChI            InChI                1.06    "InChI=1S/C8H17NO/c1-7-3-2-4-8(7)9-5-6-10/h7-10H,2-6H2,1H3/t7-,8-/m1/s1" 
A1CX8 InChIKey         InChI                1.06    VZZLRLOGBIIRNV-HTQZYQBOSA-N                                              
A1CX8 SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CCC[C@H]1NCCO"                                                  
A1CX8 SMILES           CACTVS               3.385   "C[CH]1CCC[CH]1NCCO"                                                     
A1CX8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCC[C@H]1NCCO"                                                  
A1CX8 SMILES           "OpenEye OEToolkits" 3.1.0.0 CC1CCCC1NCCO                                                             
# 
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 
A1CX8 "SYSTEMATIC NAME" ACDLabs              14.52   "2-{[(1R,2R)-2-methylcyclopentyl]amino}ethan-1-ol"    
A1CX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[(1~{R},2~{R})-2-methylcyclopentyl]amino]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CX8 "Create component" 2025-10-10 RCSB 
A1CX8 "Initial release"  2025-12-10 RCSB 
# 
