data_4G6
# 
_chem_comp.id                                    4G6 
_chem_comp.name                                  2-methylpropane-1,2-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H12 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-04 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        88.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4G6 
_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        2N4N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
4G6 CAA CAA C 0 1 N N N N N N 31.302 8.361 4.609 -0.424 1.533  0.034  CAA 4G6 1  
4G6 CAF CAF C 0 1 N N N Y N N 30.522 7.293 3.840 -0.439 0.004  -0.005 CAF 4G6 2  
4G6 CAB CAB C 0 1 N N N N N N 29.440 6.715 4.754 -1.691 -0.512 0.707  CAB 4G6 3  
4G6 NAD NAD N 0 1 N N N Y Y Y 31.435 6.244 3.358 -0.449 -0.450 -1.403 NAD 4G6 4  
4G6 CAE CAE C 0 1 N N N Y N N 29.827 7.957 2.650 0.807  -0.537 0.698  CAE 4G6 5  
4G6 N   NAC N 0 1 N N N Y Y Y 29.283 6.937 1.742 2.009  -0.042 0.014  NAC 4G6 6  
4G6 HAC HAC H 0 1 N N N N N N 31.808 7.898 5.469 -0.416 1.870  1.071  HAC 4G6 7  
4G6 HAB HAB H 0 1 N N N N N N 32.051 8.817 3.945 0.468  1.901  -0.474 HAB 4G6 8  
4G6 HAA HAA H 0 1 N N N N N N 30.608 9.136 4.966 -1.311 1.919  -0.467 HAA 4G6 9  
4G6 HAF HAF H 0 1 N N N N N N 29.912 6.230 5.621 -2.579 -0.126 0.206  HAF 4G6 10 
4G6 HAD HAD H 0 1 N N N N N N 28.782 7.525 5.101 -1.702 -1.601 0.679  HAD 4G6 11 
4G6 HAE HAE H 0 1 N N N N N N 28.847 5.974 4.197 -1.684 -0.175 1.744  HAE 4G6 12 
4G6 HAL HAL H 0 1 N N N Y Y Y 31.888 5.812 4.138 0.334  -0.069 -1.912 HAL 4G6 13 
4G6 H1  H1  H 0 1 N Y N Y Y Y 30.915 5.556 2.852 -0.459 -1.457 -1.456 H1  4G6 14 
4G6 HAH HAH H 0 1 N N N Y N N 30.554 8.577 2.105 0.815  -0.200 1.734  HAH 4G6 15 
4G6 HAG HAG H 0 1 N N N Y N N 29.006 8.591 3.017 0.796  -1.627 0.670  HAG 4G6 16 
4G6 H   HAI H 0 1 N N N Y Y Y 28.832 7.384 0.970 2.011  0.966  -0.031 HAI 4G6 17 
4G6 H2  H3  H 0 1 N Y N Y Y Y 30.027 6.360 1.405 2.847  -0.386 0.460  H3  4G6 18 
# 
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 
4G6 N   CAE SING N N 1  
4G6 CAE CAF SING N N 2  
4G6 NAD CAF SING N N 3  
4G6 CAF CAA SING N N 4  
4G6 CAF CAB SING N N 5  
4G6 CAA HAC SING N N 6  
4G6 CAA HAB SING N N 7  
4G6 CAA HAA SING N N 8  
4G6 CAB HAF SING N N 9  
4G6 CAB HAD SING N N 10 
4G6 CAB HAE SING N N 11 
4G6 NAD HAL SING N N 12 
4G6 NAD H1  SING N N 13 
4G6 CAE HAH SING N N 14 
4G6 CAE HAG SING N N 15 
4G6 N   H   SING N N 16 
4G6 N   H2  SING N N 17 
# 
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 
4G6 SMILES           ACDLabs              12.01 "CC(C)(N)CN"                                   
4G6 InChI            InChI                1.03  "InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3" 
4G6 InChIKey         InChI                1.03  OPCJOXGBLDJWRM-UHFFFAOYSA-N                    
4G6 SMILES_CANONICAL CACTVS               3.385 "CC(C)(N)CN"                                   
4G6 SMILES           CACTVS               3.385 "CC(C)(N)CN"                                   
4G6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(CN)N"                                   
4G6 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(CN)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 
4G6 "SYSTEMATIC NAME" ACDLabs              12.01 2-methylpropane-1,2-diamine 
4G6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-methylpropane-1,2-diamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4G6 "Create component" 2015-08-04 RCSB 
4G6 "Initial release"  2015-10-28 RCSB 
4G6 "Modify backbone"  2023-11-03 PDBE 
#