data_A1BC0
# 
_chem_comp.id                                    A1BC0 
_chem_comp.name                                  N,N-dimethyl-L-cysteinamide 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H12 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-08 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        148.227 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     A1BC0 
_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        8FVM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BC0 C   C1  C 0 1 N N N N Y N 20.078 34.661 -27.375 1.050  -0.525 0.004  C15 A1BC0 1  
A1BC0 C2  C2  C 0 1 N N N N N N 20.965 35.211 -25.198 3.293  0.359  0.357  C23 A1BC0 2  
A1BC0 N   N1  N 0 1 N N N N Y N 17.780 34.120 -27.840 -0.960 -1.687 -0.713 N9  A1BC0 3  
A1BC0 CA  C3  C 0 1 N N R N Y N 18.698 34.507 -26.780 -0.380 -0.365 -0.443 CA9 A1BC0 4  
A1BC0 O   O1  O 0 1 N N N N Y N 20.185 34.469 -28.571 1.436  -1.593 0.431  O11 A1BC0 5  
A1BC0 CB  C4  C 0 1 N N N N N N 18.655 33.442 -25.655 -1.183 0.329  0.660  CB9 A1BC0 6  
A1BC0 SG  S1  S 0 1 N N N N N N 16.988 32.722 -25.633 -2.905 0.522  0.123  SG  A1BC0 7  
A1BC0 N1  N2  N 0 1 N N N N Y N 21.161 34.993 -26.630 1.903  0.516  -0.077 N11 A1BC0 8  
A1BC0 C3  C5  C 0 1 N N N N N N 22.471 35.126 -27.263 1.438  1.804  -0.598 C31 A1BC0 9  
A1BC0 H21 H1  H 0 1 N N N N N N 21.926 35.471 -24.731 3.902  0.031  -0.486 H1  A1BC0 10 
A1BC0 H22 H2  H 0 1 N N N N N N 20.250 36.033 -25.047 3.668  1.314  0.726  H2  A1BC0 11 
A1BC0 H23 H3  H 0 1 N N N N N N 20.571 34.293 -24.738 3.344  -0.383 1.153  H3  A1BC0 12 
A1BC0 H   H4  H 0 1 N N N N N N 16.860 34.014 -27.463 -0.942 -2.266 0.113  H4  A1BC0 13 
A1BC0 H2  H5  H 0 1 N Y N N N N 17.770 34.827 -28.547 -1.898 -1.603 -1.076 H5  A1BC0 14 
A1BC0 HA  H7  H 0 1 N N N N N N 18.385 35.472 -26.355 -0.412 0.239  -1.350 H7  A1BC0 15 
A1BC0 HB2 H8  H 0 1 N N N N N N 19.399 32.657 -25.855 -1.151 -0.275 1.567  H8  A1BC0 16 
A1BC0 HB3 H9  H 0 1 N N N N N N 18.871 33.914 -24.685 -0.753 1.310  0.860  H9  A1BC0 17 
A1BC0 HG  H10 H 0 1 N N N N N N 17.079 31.859 -24.665 -3.482 1.135  1.171  H10 A1BC0 18 
A1BC0 H31 H11 H 0 1 N N N N N N 23.220 35.398 -26.504 1.059  2.412  0.222  H11 A1BC0 19 
A1BC0 H32 H12 H 0 1 N N N N N N 22.752 34.170 -27.729 2.267  2.320  -1.081 H12 A1BC0 20 
A1BC0 H33 H13 H 0 1 N N N N N N 22.428 35.910 -28.033 0.642  1.636  -1.324 H13 A1BC0 21 
# 
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 
A1BC0 O  C   DOUB N N 1  
A1BC0 N  CA  SING N N 2  
A1BC0 C  CA  SING N N 3  
A1BC0 C  N1  SING N N 4  
A1BC0 C3 N1  SING N N 5  
A1BC0 CA CB  SING N N 6  
A1BC0 N1 C2  SING N N 7  
A1BC0 CB SG  SING N N 8  
A1BC0 C2 H21 SING N N 9  
A1BC0 C2 H22 SING N N 10 
A1BC0 C2 H23 SING N N 11 
A1BC0 N  H   SING N N 12 
A1BC0 N  H2  SING N N 13 
A1BC0 CA HA  SING N N 14 
A1BC0 CB HB2 SING N N 15 
A1BC0 CB HB3 SING N N 16 
A1BC0 SG HG  SING N N 17 
A1BC0 C3 H31 SING N N 18 
A1BC0 C3 H32 SING N N 19 
A1BC0 C3 H33 SING N N 20 
# 
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 
A1BC0 SMILES           ACDLabs              14.52   "CN(C)C(=O)C(N)CS"                                                  
A1BC0 InChI            InChI                1.06    "InChI=1S/C5H12N2OS/c1-7(2)5(8)4(6)3-9/h4,9H,3,6H2,1-2H3/t4-/m0/s1" 
A1BC0 InChIKey         InChI                1.06    QOOXVHYRBXEIIT-BYPYZUCNSA-N                                         
A1BC0 SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)[C@@H](N)CS"                                             
A1BC0 SMILES           CACTVS               3.385   "CN(C)C(=O)[CH](N)CS"                                               
A1BC0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)[C@H](CS)N"                                              
A1BC0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)C(CS)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 
A1BC0 "SYSTEMATIC NAME" ACDLabs              14.52   N,N-dimethyl-L-cysteinamide                                  
A1BC0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-azanyl-~{N},~{N}-dimethyl-3-sulfanyl-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 
A1BC0 "Create component" 2024-10-08 RCSB 
A1BC0 "Initial release"  2024-10-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BC0 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
