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 #