data_VJI
# 
_chem_comp.id                                    VJI 
_chem_comp.name                                  "(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        194.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VJI 
_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        7FLU 
_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.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 
VJI N1  N1  N 0 1 N N N 31.360 31.281 38.680 3.197  0.795  -1.168 N1  VJI 1  
VJI C7  C1  C 0 1 N N N 29.323 32.873 38.871 3.202  -0.543 0.883  C7  VJI 2  
VJI C8  C2  C 0 1 N N N 33.743 36.005 42.103 -3.482 -1.229 0.241  C8  VJI 3  
VJI C9  C3  C 0 1 N N N 34.761 36.705 41.208 -3.875 0.210  -0.120 C9  VJI 4  
VJI O1  O1  O 0 1 N N N 34.664 36.303 39.853 -2.876 1.092  0.403  O1  VJI 5  
VJI C1  C4  C 0 1 Y N N 33.186 35.497 38.216 -0.583 1.697  0.340  C1  VJI 6  
VJI C5  C5  C 0 1 Y N N 31.737 33.684 38.759 1.075  0.066  -0.236 C5  VJI 7  
VJI C6  C6  C 0 1 N N R 30.764 32.652 38.312 2.518  -0.301 -0.464 C6  VJI 8  
VJI C4  C7  C 0 1 Y N N 32.178 33.712 40.067 0.088  -0.888 -0.391 C4  VJI 9  
VJI C3  C8  C 0 1 Y N N 33.134 34.628 40.422 -1.242 -0.554 -0.181 C3  VJI 10 
VJI C2  C9  C 0 1 Y N N 33.648 35.490 39.518 -1.578 0.743  0.187  C2  VJI 11 
VJI N   N2  N 0 1 N N N 28.824 31.683 39.538 4.635  -0.784 0.669  N   VJI 12 
VJI C   C10 C 0 1 Y N N 32.230 34.581 37.838 0.740  1.357  0.128  C   VJI 13 
VJI O   O2  O 0 1 N N N 33.541 34.671 41.676 -2.204 -1.505 -0.341 O   VJI 14 
VJI H1  H1  H 0 1 N N N 30.732 30.557 38.394 2.806  0.932  -2.087 H1  VJI 15 
VJI H2  H2  H 0 1 N N N 32.238 31.164 38.215 3.162  1.648  -0.629 H2  VJI 16 
VJI H4  H4  H 0 1 N N N 29.342 33.705 39.590 3.071  0.332  1.520  H4  VJI 17 
VJI H5  H5  H 0 1 N N N 28.651 33.124 38.038 2.756  -1.413 1.366  H5  VJI 18 
VJI H6  H6  H 0 1 N N N 34.114 36.001 43.139 -3.423 -1.333 1.325  H6  VJI 19 
VJI H7  H7  H 0 1 N N N 32.787 36.548 42.058 -4.224 -1.923 -0.154 H7  VJI 20 
VJI H8  H8  H 0 1 N N N 35.772 36.470 41.574 -3.928 0.315  -1.203 H8  VJI 21 
VJI H9  H9  H 0 1 N N N 34.593 37.791 41.266 -4.843 0.448  0.320  H9  VJI 22 
VJI H10 H10 H 0 1 N N N 33.570 36.212 37.504 -0.841 2.706  0.625  H10 VJI 23 
VJI H11 H11 H 0 1 N N N 30.697 32.699 37.215 2.572  -1.208 -1.067 H11 VJI 24 
VJI H12 H12 H 0 1 N N N 31.777 33.025 40.797 0.352  -1.896 -0.676 H12 VJI 25 
VJI H13 H13 H 0 1 N N N 27.902 31.856 39.884 5.059  -0.019 0.165  H13 VJI 26 
VJI H14 H14 H 0 1 N N N 28.799 30.923 38.889 5.109  -0.946 1.545  H14 VJI 27 
VJI H16 H16 H 0 1 N N N 31.867 34.566 36.821 1.513  2.102  0.247  H16 VJI 28 
# 
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 
VJI C  C1  DOUB Y N 1  
VJI C  C5  SING Y N 2  
VJI C1 C2  SING Y N 3  
VJI C6 N1  SING N N 4  
VJI C6 C5  SING N N 5  
VJI C6 C7  SING N N 6  
VJI C5 C4  DOUB Y N 7  
VJI C7 N   SING N N 8  
VJI C2 O1  SING N N 9  
VJI C2 C3  DOUB Y N 10 
VJI O1 C9  SING N N 11 
VJI C4 C3  SING Y N 12 
VJI C3 O   SING N N 13 
VJI C9 C8  SING N N 14 
VJI O  C8  SING N N 15 
VJI N1 H1  SING N N 16 
VJI N1 H2  SING N N 17 
VJI C7 H4  SING N N 18 
VJI C7 H5  SING N N 19 
VJI C8 H6  SING N N 20 
VJI C8 H7  SING N N 21 
VJI C9 H8  SING N N 22 
VJI C9 H9  SING N N 23 
VJI C1 H10 SING N N 24 
VJI C6 H11 SING N N 25 
VJI C4 H12 SING N N 26 
VJI N  H13 SING N N 27 
VJI N  H14 SING N N 28 
VJI C  H16 SING N N 29 
# 
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 
VJI SMILES           ACDLabs              12.01 "NCC(N)c1ccc2OCCOc2c1"                                                                        
VJI InChI            InChI                1.06  "InChI=1S/C10H14N2O2/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8H,3-4,6,11-12H2/t8-/m0/s1" 
VJI InChIKey         InChI                1.06  OEFHGMCGKZAGBL-QMMMGPOBSA-N                                                                   
VJI SMILES_CANONICAL CACTVS               3.385 "NC[C@H](N)c1ccc2OCCOc2c1"                                                                    
VJI SMILES           CACTVS               3.385 "NC[CH](N)c1ccc2OCCOc2c1"                                                                     
VJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1[C@H](CN)N)OCCO2"                                                                  
VJI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(CN)N)OCCO2"                                                                      
# 
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 
VJI "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine"    
VJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-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 
VJI "Create component" 2022-08-29 RCSB 
VJI "Initial release"  2022-11-02 RCSB 
# 
