data_A1CIL
# 
_chem_comp.id                                    A1CIL 
_chem_comp.name                                  "(2R)-2-amino-3-methylbut-3-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-14 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        115.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CIL 
_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        9PJ3 
_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 
A1CIL C01  C1  C 0 1 N N N N N N -10.937 33.094 33.006 1.582  -0.367 1.375  C01  A1CIL 1  
A1CIL C02  C2  C 0 1 N N N N N N -10.926 31.706 33.652 1.288  0.205  0.012  C02  A1CIL 2  
A1CIL C03  C3  C 0 1 N N R N N N -12.224 31.064 34.126 0.060  -0.237 -0.742 C03  A1CIL 3  
A1CIL C05  C4  C 0 1 N N N N N N -13.272 31.238 33.004 -1.173 0.200  0.006  C05  A1CIL 4  
A1CIL C08  C5  C 0 1 N N N N N N -9.810  31.027 33.801 2.098  1.088  -0.517 C08  A1CIL 5  
A1CIL N04  N1  N 0 1 N N N N N N -12.603 31.645 35.413 0.064  -1.701 -0.868 N04  A1CIL 6  
A1CIL O06  O1  O 0 1 N N N N N N -14.233 32.039 33.147 -1.607 1.466  -0.097 O06  A1CIL 7  
A1CIL O07  O2  O 0 1 N N N N N N -13.169 30.591 31.913 -1.771 -0.590 0.698  O07  A1CIL 8  
A1CIL H011 H1  H 0 0 N N N N N N -9.910  33.381 32.734 2.194  -1.263 1.268  H011 A1CIL 9  
A1CIL H012 H2  H 0 0 N N N N N N -11.563 33.073 32.102 2.120  0.370  1.970  H012 A1CIL 10 
A1CIL H013 H3  H 0 0 N N N N N N -11.346 33.826 33.718 0.646  -0.623 1.871  H013 A1CIL 11 
A1CIL H031 H4  H 0 0 N N N N N N -12.046 29.987 34.258 0.061  0.213  -1.735 H031 A1CIL 12 
A1CIL H081 H5  H 0 0 N N N N N N -9.831  30.044 34.248 2.978  1.405  0.023  H081 A1CIL 13 
A1CIL H082 H6  H 0 0 N N N N N N -8.872  31.452 33.476 1.887  1.498  -1.493 H082 A1CIL 14 
A1CIL H041 H7  H 0 0 N N N N N N -11.873 31.488 36.078 0.062  -2.142 0.040  H041 A1CIL 15 
A1CIL H042 H8  H 0 0 N N N N N N -12.749 32.628 35.305 -0.716 -2.018 -1.425 H042 A1CIL 16 
A1CIL H2   H10 H 0 1 N N N N N N -14.769 32.035 32.363 -2.403 1.699  0.401  H2   A1CIL 17 
# 
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 
A1CIL C02 C01  SING N N 1  
A1CIL N04 C03  SING N N 2  
A1CIL C05 C03  SING N N 3  
A1CIL O06 C05  SING N N 4  
A1CIL O07 C05  DOUB N N 5  
A1CIL C03 C02  SING N N 6  
A1CIL C08 C02  DOUB N N 7  
A1CIL C01 H011 SING N N 8  
A1CIL C01 H012 SING N N 9  
A1CIL C01 H013 SING N N 10 
A1CIL C03 H031 SING N N 11 
A1CIL C08 H081 SING N N 12 
A1CIL C08 H082 SING N N 13 
A1CIL N04 H041 SING N N 14 
A1CIL N04 H042 SING N N 15 
A1CIL O06 H2   SING N N 16 
# 
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 
A1CIL SMILES           ACDLabs              14.52   "C=C(C)C(N)C(=O)O"                                                  
A1CIL InChI            InChI                1.06    "InChI=1S/C5H9NO2/c1-3(2)4(6)5(7)8/h4H,1,6H2,2H3,(H,7,8)/t4-/m1/s1" 
A1CIL InChIKey         InChI                1.06    CJNBBWGXTPGZRW-SCSAIBSYSA-N                                         
A1CIL SMILES_CANONICAL CACTVS               3.385   "CC(=C)[C@@H](N)C(O)=O"                                             
A1CIL SMILES           CACTVS               3.385   "CC(=C)[CH](N)C(O)=O"                                               
A1CIL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=C)[C@H](C(=O)O)N"                                              
A1CIL SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=C)C(C(=O)O)N"                                                  
# 
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 
A1CIL "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-amino-3-methylbut-3-enoic acid"      
A1CIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-azanyl-3-methyl-but-3-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CIL "Create component" 2025-07-14 RCSB 
A1CIL "Initial release"  2025-12-24 RCSB 
# 
