data_I1L
# 
_chem_comp.id                                    I1L 
_chem_comp.name                                  "[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H7 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2017-10-27 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        143.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1L 
_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        6ETS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
I1L NAD N1 N 0 1 Y N N -3.573 -10.633 -17.586 -1.731 0.090  -1.045 NAD I1L 1  
I1L NAB N2 N 0 1 Y N N -3.320 -11.881 -17.219 -2.824 -0.426 -0.596 NAB I1L 2  
I1L NAA N3 N 0 1 Y N N -2.117 -12.141 -17.518 -2.827 -0.353 0.690  NAA I1L 3  
I1L NAC N4 N 0 1 Y N N -1.575 -11.113 -18.081 -1.732 0.211  1.075  NAC I1L 4  
I1L CAE C1 C 0 1 Y N N -2.492 -10.172 -18.068 -1.026 0.498  -0.019 CAE I1L 5  
I1L CAF C2 C 0 1 N N N -2.275 -8.834  -18.678 0.324  1.165  -0.066 CAF I1L 6  
I1L CAG C3 C 0 1 N N N -3.445 -7.861  -18.472 1.405  0.116  -0.008 CAG I1L 7  
I1L OAI O1 O 0 1 N N N -4.558 -8.065  -18.836 1.107  -1.058 0.065  OAI I1L 8  
I1L N   N5 N 0 1 N N N -3.037 -6.794  -17.851 2.702  0.481  -0.036 N   I1L 9  
I1L NAJ N6 N 1 1 N N N -3.932 -5.848  -17.631 3.681  -0.470 0.016  NAJ I1L 10 
I1L HAB H1 H 0 1 N N N -3.966 -12.508 -16.783 -3.531 -0.807 -1.139 HAB I1L 11 
I1L HAF H2 H 0 1 N N N -2.121 -8.967  -19.759 0.418  1.731  -0.993 HAF I1L 12 
I1L HAG H3 H 0 1 N N N -1.373 -8.391  -18.231 0.427  1.839  0.784  HAG I1L 13 
I1L H   H4 H 0 1 N N N -2.088 -6.694  -17.553 2.940  1.420  -0.095 H   I1L 14 
I1L HAJ H5 H 0 1 N N N -3.500 -5.085  -17.150 3.594  -0.994 0.874  HAJ I1L 15 
I1L HAK H6 H 0 1 N N N -4.299 -5.527  -18.504 3.586  -1.094 -0.771 HAK I1L 16 
I1L HAL H7 H 0 1 N N N -4.675 -6.216  -17.072 4.585  -0.023 -0.015 HAL I1L 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 
I1L OAI CAG DOUB N N 1  
I1L CAF CAG SING N N 2  
I1L CAF CAE SING N N 3  
I1L CAG N   SING N N 4  
I1L NAC CAE SING Y N 5  
I1L NAC NAA DOUB Y N 6  
I1L CAE NAD DOUB Y N 7  
I1L N   NAJ SING N N 8  
I1L NAD NAB SING Y N 9  
I1L NAA NAB SING Y N 10 
I1L NAB HAB SING N N 11 
I1L CAF HAF SING N N 12 
I1L CAF HAG SING N N 13 
I1L N   H   SING N N 14 
I1L NAJ HAJ SING N N 15 
I1L NAJ HAK SING N N 16 
I1L NAJ HAL 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 
I1L InChI            InChI                1.03  "InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)/p+1" 
I1L InChIKey         InChI                1.03  TWKUAKLZOIABHJ-UHFFFAOYSA-O                                               
I1L SMILES_CANONICAL CACTVS               3.385 "[NH3+]NC(=O)Cc1n[nH]nn1"                                                 
I1L SMILES           CACTVS               3.385 "[NH3+]NC(=O)Cc1n[nH]nn1"                                                 
I1L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(c1n[nH]nn1)C(=O)N[NH3+]"                                               
I1L SMILES           "OpenEye OEToolkits" 2.0.6 "C(c1n[nH]nn1)C(=O)N[NH3+]"                                               
# 
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 
I1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I1L "Create component" 2017-10-27 EBI  
I1L "Initial release"  2019-02-20 RCSB 
# 
