data_1XN
# 
_chem_comp.id                                    1XN 
_chem_comp.name                                  2H-isoindole-1,3-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-29 
_chem_comp.pdbx_modified_date                    2014-02-21 
_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                        147.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1XN 
_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        4LLJ 
_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 
1XN N1  N1  N 0 1 N N N 3.493 13.941 40.779 -1.617 2.440  0.001  N1  1XN 1  
1XN C2  C2  C 0 1 Y N N 3.680 13.756 42.032 -1.148 1.123  0.001  C2  1XN 2  
1XN N3  N3  N 0 1 Y N N 3.271 14.608 42.998 -1.924 0.000  0.000  N3  1XN 3  
1XN C4  C4  C 0 1 Y N N 3.611 14.142 44.222 -1.148 -1.123 0.001  C4  1XN 4  
1XN N5  N5  N 0 1 N N N 3.350 14.730 45.339 -1.618 -2.440 -0.000 N5  1XN 5  
1XN C6  C6  C 0 1 Y N N 4.270 12.928 44.038 0.177  -0.741 0.001  C6  1XN 6  
1XN C7  C7  C 0 1 Y N N 4.824 12.031 44.956 1.417  -1.417 0.000  C7  1XN 7  
1XN C8  C8  C 0 1 Y N N 5.425 10.887 44.422 2.568  -0.701 0.000  C8  1XN 8  
1XN C9  C9  C 0 1 Y N N 5.462 10.652 43.045 2.568  0.701  0.000  C9  1XN 9  
1XN C10 C10 C 0 1 Y N N 4.911 11.543 42.127 1.417  1.417  0.001  C10 1XN 10 
1XN C11 C11 C 0 1 Y N N 4.313 12.685 42.654 0.177  0.740  -0.005 C11 1XN 11 
1XN H1  H1  H 0 1 N N N 3.007 14.804 40.638 -0.989 3.179  -0.004 H1  1XN 12 
1XN H2  H2  H 0 1 N N N 4.376 13.975 40.312 -2.572 2.615  0.001  H2  1XN 13 
1XN H3  H3  H 0 1 N N N 2.784 15.465 42.831 -2.894 0.000  0.001  H3  1XN 14 
1XN H4  H4  H 0 1 N N N 3.707 14.182 46.096 -2.572 -2.615 -0.001 H4  1XN 15 
1XN H5  H5  H 0 1 N N N 3.781 15.633 45.349 -0.989 -3.179 -0.000 H5  1XN 16 
1XN H6  H6  H 0 1 N N N 4.790 12.212 46.020 1.448  -2.496 0.001  H6  1XN 17 
1XN H7  H7  H 0 1 N N N 5.872 10.167 45.091 3.512  -1.225 0.000  H7  1XN 18 
1XN H8  H8  H 0 1 N N N 5.933 9.751  42.681 3.512  1.225  -0.000 H8  1XN 19 
1XN H9  H9  H 0 1 N N N 4.946 11.358 41.064 1.448  2.496  0.013  H9  1XN 20 
# 
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 
1XN N1  C2  SING N N 1  
1XN C2  C11 DOUB Y N 2  
1XN C2  N3  SING Y N 3  
1XN C10 C11 SING Y N 4  
1XN C10 C9  DOUB Y N 5  
1XN C11 C6  SING Y N 6  
1XN N3  C4  SING Y N 7  
1XN C9  C8  SING Y N 8  
1XN C6  C4  DOUB Y N 9  
1XN C6  C7  SING Y N 10 
1XN C4  N5  SING N N 11 
1XN C8  C7  DOUB Y N 12 
1XN N1  H1  SING N N 13 
1XN N1  H2  SING N N 14 
1XN N3  H3  SING N N 15 
1XN N5  H4  SING N N 16 
1XN N5  H5  SING N N 17 
1XN C7  H6  SING N N 18 
1XN C8  H7  SING N N 19 
1XN C9  H8  SING N N 20 
1XN C10 H9  SING N N 21 
# 
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 
1XN SMILES           ACDLabs              12.01 "c1cccc2c1c(N)nc2N"                                            
1XN InChI            InChI                1.03  "InChI=1S/C8H9N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,11H,9-10H2" 
1XN InChIKey         InChI                1.03  DPDSFQSSCBFWBA-UHFFFAOYSA-N                                    
1XN SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]c(N)c2ccccc12"                                         
1XN SMILES           CACTVS               3.385 "Nc1[nH]c(N)c2ccccc12"                                         
1XN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c([nH]c2N)N"                                       
1XN SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c([nH]c2N)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 
1XN "SYSTEMATIC NAME" ACDLabs              12.01 2H-isoindole-1,3-diamine 
1XN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2H-isoindole-1,3-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 
1XN "Create component" 2013-07-29 RCSB 
1XN "Initial release"  2014-02-26 RCSB 
# 
