data_HB4
# 
_chem_comp.id                                    HB4 
_chem_comp.name                                  "N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-21 
_chem_comp.pdbx_modified_date                    2018-11-23 
_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                        277.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HB4 
_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        6DUD 
_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 
HB4 C4   C1  C 0 1 Y N N -1.613 18.409 -5.868 -1.951 -0.425 0.044  C4   HB4 1  
HB4 C7   C2  C 0 1 Y N N 0.443  15.629 -4.268 1.694  0.448  -0.266 C7   HB4 2  
HB4 C6   C3  C 0 1 Y N N -0.704 16.476 -4.709 0.432  -0.327 -0.264 C6   HB4 3  
HB4 C9   C4  C 0 1 Y N N -0.550 13.150 -4.398 3.296  -1.453 0.648  C9   HB4 4  
HB4 C20  C5  C 0 1 N N N -0.006 21.006 -7.965 -4.622 2.121  0.169  C20  HB4 5  
HB4 C8   C6  C 0 1 Y N N 0.382  14.206 -4.141 2.900  -0.138 0.152  C8   HB4 6  
HB4 C18  C7  C 0 1 N N N -3.893 19.032 -6.061 -3.338 -2.334 -0.190 C18  HB4 7  
HB4 C16  C8  C 0 1 N N S -1.638 19.725 -6.617 -3.371 0.015  0.332  C16  HB4 8  
HB4 C1   C9  C 0 1 Y N N -2.016 16.111 -4.386 0.445  -1.688 -0.570 C1   HB4 9  
HB4 C2   C10 C 0 1 Y N N -3.103 16.870 -4.801 -0.735 -2.402 -0.566 C2   HB4 10 
HB4 C3   C11 C 0 1 Y N N -2.901 18.027 -5.539 -1.933 -1.775 -0.260 C3   HB4 11 
HB4 C5   C12 C 0 1 Y N N -0.513 17.649 -5.460 -0.774 0.299  0.043  C5   HB4 12 
HB4 C10  C13 C 0 1 Y N N 0.090  11.985 -4.110 4.618  -1.399 0.882  C10  HB4 13 
HB4 N11  N1  N 0 1 Y N N 1.376  12.237 -3.681 5.095  -0.153 0.574  N11  HB4 14 
HB4 C12  C14 C 0 1 Y N N 1.570  13.592 -3.696 4.075  0.642  0.125  C12  HB4 15 
HB4 N13  N2  N 0 1 Y N N 2.717  14.244 -3.412 3.992  1.901  -0.294 N13  HB4 16 
HB4 C14  C15 C 0 1 Y N N 2.636  15.569 -3.596 2.840  2.409  -0.676 C14  HB4 17 
HB4 N15  N3  N 0 1 Y N N 1.585  16.289 -3.998 1.716  1.717  -0.668 N15  HB4 18 
HB4 C17  C16 C 0 1 N N N -3.089 19.777 -7.140 -4.265 -1.099 -0.253 C17  HB4 19 
HB4 N19  N4  N 0 1 N N N -0.625 19.839 -7.660 -3.651 1.293  -0.327 N19  HB4 20 
HB4 N21  N5  N 0 1 N N N -0.183 22.188 -7.457 -5.292 1.775  1.220  N21  HB4 21 
HB4 HC9  H1  H 0 1 N N N -1.565 13.258 -4.752 2.650  -2.305 0.798  HC9  HB4 22 
HB4 H18A H3  H 0 0 N N N -4.218 19.718 -5.265 -3.529 -2.987 -1.042 H18A HB4 23 
HB4 H18B H4  H 0 0 N N N -4.771 18.533 -6.496 -3.483 -2.878 0.743  H18B HB4 24 
HB4 HC16 H5  H 0 0 N N N -1.506 20.542 -5.892 -3.529 0.102  1.407  HC16 HB4 25 
HB4 HC1  H6  H 0 1 N N N -2.187 15.219 -3.801 1.375  -2.181 -0.809 HC1  HB4 26 
HB4 HC2  H7  H 0 1 N N N -4.106 16.559 -4.549 -0.725 -3.455 -0.802 HC2  HB4 27 
HB4 HC5  H8  H 0 1 N N N 0.486  17.964 -5.722 -0.789 1.353  0.280  HC5  HB4 28 
HB4 HC10 H9  H 0 0 N N N -0.347 11.002 -4.204 5.215  -2.217 1.258  HC10 HB4 29 
HB4 HN11 H10 H 0 0 N N N 2.049  11.550 -3.407 6.020  0.126  0.661  HN11 HB4 30 
HB4 HC14 H11 H 0 0 N N N 3.538  16.127 -3.393 2.812  3.436  -1.010 HC14 HB4 31 
HB4 H17B H12 H 0 0 N N N -3.434 20.817 -7.238 -4.545 -0.871 -1.281 H17B HB4 32 
HB4 H17A H13 H 0 0 N N N -3.174 19.270 -8.112 -5.150 -1.250 0.366  H17A HB4 33 
HB4 H34  H14 H 0 1 N N N -0.375 19.018 -8.174 -3.148 1.552  -1.115 H34  HB4 34 
HB4 H1   H15 H 0 1 N N N 0.742  20.944 -8.742 -4.829 3.063  -0.317 H1   HB4 35 
HB4 H2   H2  H 0 1 N N N 0.416  22.870 -7.877 -5.980 2.362  1.571  H2   HB4 36 
# 
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 
HB4 C20 N19  SING N N 1  
HB4 C20 N21  DOUB N N 2  
HB4 N19 C16  SING N N 3  
HB4 C17 C16  SING N N 4  
HB4 C17 C18  SING N N 5  
HB4 C16 C4   SING N N 6  
HB4 C18 C3   SING N N 7  
HB4 C4  C3   SING Y N 8  
HB4 C4  C5   DOUB Y N 9  
HB4 C3  C2   DOUB Y N 10 
HB4 C5  C6   SING Y N 11 
HB4 C2  C1   SING Y N 12 
HB4 C6  C1   DOUB Y N 13 
HB4 C6  C7   SING N N 14 
HB4 C9  C8   SING Y N 15 
HB4 C9  C10  DOUB Y N 16 
HB4 C7  C8   DOUB Y N 17 
HB4 C7  N15  SING Y N 18 
HB4 C8  C12  SING Y N 19 
HB4 C10 N11  SING Y N 20 
HB4 N15 C14  DOUB Y N 21 
HB4 C12 N11  SING Y N 22 
HB4 C12 N13  DOUB Y N 23 
HB4 C14 N13  SING Y N 24 
HB4 C9  HC9  SING N N 25 
HB4 C18 H18A SING N N 26 
HB4 C18 H18B SING N N 27 
HB4 C16 HC16 SING N N 28 
HB4 C1  HC1  SING N N 29 
HB4 C2  HC2  SING N N 30 
HB4 C5  HC5  SING N N 31 
HB4 C10 HC10 SING N N 32 
HB4 N11 HN11 SING N N 33 
HB4 C14 HC14 SING N N 34 
HB4 C17 H17B SING N N 35 
HB4 C17 H17A SING N N 36 
HB4 N19 H34  SING N N 37 
HB4 C20 H1   SING N N 38 
HB4 N21 H2   SING N N 39 
# 
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 
HB4 SMILES           ACDLabs              12.01 "c41c(CCC1N\C=N)ccc(c3c2ccnc2ncn3)c4"                                                                                                       
HB4 InChI            InChI                1.03  "InChI=1S/C16H15N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-9,14H,3-4H2,(H2,17,19)(H,18,20,21)/t14-/m0/s1" 
HB4 InChIKey         InChI                1.03  QXEVLNXNYUXLSG-AWEZNQCLSA-N                                                                                                                 
HB4 SMILES_CANONICAL CACTVS               3.385 "N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34"                                                                                                   
HB4 SMILES           CACTVS               3.385 "N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]ccc34"                                                                                                    
HB4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3c4cc[nH]c4ncn3)[C@H](CC2)NC=N"                                                                                                 
HB4 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3c4cc[nH]c4ncn3)C(CC2)NC=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 
HB4 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide"              
HB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]methanimidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HB4 "Create component" 2018-06-21 RCSB 
HB4 "Initial release"  2018-11-28 RCSB 
# 
