data_YRZ # _chem_comp.id YRZ _chem_comp.name "N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-18 _chem_comp.pdbx_modified_date 2013-12-13 _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 258.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YRZ _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 3WI6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 YRZ N19 N19 N 0 1 N N N -36.151 -16.872 -15.371 1.145 1.000 -0.148 N19 YRZ 1 YRZ C6 C6 C 0 1 N N S -34.854 -17.216 -15.908 2.340 0.163 -0.279 C6 YRZ 2 YRZ C11 C11 C 0 1 N N N -34.875 -17.470 -17.397 3.473 0.984 -0.903 C11 YRZ 3 YRZ C10 C10 C 0 1 N N N -33.510 -17.950 -17.817 4.735 0.120 -0.981 C10 YRZ 4 YRZ C9 C9 C 0 1 N N N -32.432 -16.966 -17.381 5.100 -0.370 0.422 C9 YRZ 5 YRZ N8 N8 N 0 1 N N N -32.569 -16.498 -16.029 3.985 -1.150 0.975 N8 YRZ 6 YRZ C7 C7 C 0 1 N N N -33.885 -16.071 -15.639 2.774 -0.328 1.104 C7 YRZ 7 YRZ C17 C17 C 0 1 Y N N -36.552 -17.318 -14.172 -0.110 0.414 -0.109 C17 YRZ 8 YRZ C1 C1 C 0 1 Y N N -37.712 -16.702 -13.520 -1.253 1.218 0.017 C1 YRZ 9 YRZ C5 C5 C 0 1 N N N -38.563 -15.551 -13.960 -1.409 2.718 0.128 C5 YRZ 10 YRZ C4 C4 C 0 1 N N N -39.483 -15.389 -12.744 -2.930 2.928 0.237 C4 YRZ 11 YRZ N3 N3 N 0 1 N N N -39.168 -16.463 -11.814 -3.494 1.576 0.181 N3 YRZ 12 YRZ N18 N18 N 0 1 Y N N -35.975 -18.360 -13.528 -0.226 -0.900 -0.196 N18 YRZ 13 YRZ C13 C13 C 0 1 Y N N -36.474 -18.756 -12.319 -1.435 -1.481 -0.160 C13 YRZ 14 YRZ C14 C14 C 0 1 Y N N -36.043 -19.786 -11.440 -1.836 -2.808 -0.229 C14 YRZ 15 YRZ C15 C15 C 0 1 Y N N -36.844 -19.812 -10.309 -3.222 -2.832 -0.141 C15 YRZ 16 YRZ N16 N16 N 0 1 Y N N -37.769 -18.829 -10.409 -3.663 -1.601 -0.024 N16 YRZ 17 YRZ N12 N12 N 0 1 Y N N -37.493 -18.230 -11.666 -2.570 -0.728 -0.032 N12 YRZ 18 YRZ C2 C2 C 0 1 Y N N -38.141 -17.207 -12.237 -2.487 0.645 0.055 C2 YRZ 19 YRZ H1 H1 H 0 1 N N N -36.182 -15.874 -15.326 1.232 1.964 -0.084 H1 YRZ 20 YRZ H2 H2 H 0 1 N N N -34.476 -18.117 -15.404 2.117 -0.693 -0.916 H2 YRZ 21 YRZ H3 H3 H 0 1 N N N -35.122 -16.539 -17.929 3.185 1.299 -1.906 H3 YRZ 22 YRZ H4 H4 H 0 1 N N N -35.627 -18.237 -17.632 3.668 1.861 -0.287 H4 YRZ 23 YRZ H5 H5 H 0 1 N N N -33.314 -18.928 -17.354 4.550 -0.737 -1.629 H5 YRZ 24 YRZ H6 H6 H 0 1 N N N -33.484 -18.051 -18.912 5.556 0.712 -1.385 H6 YRZ 25 YRZ H7 H7 H 0 1 N N N -31.455 -17.461 -17.476 5.990 -0.997 0.368 H7 YRZ 26 YRZ H8 H8 H 0 1 N N N -32.469 -16.095 -18.052 5.298 0.487 1.066 H8 YRZ 27 YRZ H9 H9 H 0 1 N N N -32.296 -17.242 -15.419 3.806 -1.971 0.417 H9 YRZ 28 YRZ H11 H11 H 0 1 N N N -33.893 -15.820 -14.568 2.984 0.529 1.744 H11 YRZ 29 YRZ H12 H12 H 0 1 N N N -34.179 -15.188 -16.225 1.976 -0.925 1.544 H12 YRZ 30 YRZ H13 H13 H 0 1 N N N -37.961 -14.647 -14.135 -0.907 3.089 1.021 H13 YRZ 31 YRZ H14 H14 H 0 1 N N N -39.306 -14.414 -12.266 -3.181 3.406 1.184 H14 YRZ 32 YRZ H15 H15 H 0 1 N N N -38.934 -16.064 -10.927 -4.440 1.367 0.226 H15 YRZ 33 YRZ H16 H16 H 0 1 N N N -35.213 -20.451 -11.626 -1.189 -3.666 -0.333 H16 YRZ 34 YRZ H17 H17 H 0 1 N N N -36.746 -20.502 -9.484 -3.838 -3.720 -0.166 H17 YRZ 35 YRZ H10 H10 H 0 1 N N N -39.133 -15.794 -14.869 -1.019 3.210 -0.763 H10 YRZ 36 YRZ H18 H18 H 0 1 N N N -40.535 -15.459 -13.057 -3.292 3.526 -0.599 H18 YRZ 37 # 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 YRZ C10 C11 SING N N 1 YRZ C10 C9 SING N N 2 YRZ C11 C6 SING N N 3 YRZ C9 N8 SING N N 4 YRZ N8 C7 SING N N 5 YRZ C6 C7 SING N N 6 YRZ C6 N19 SING N N 7 YRZ N19 C17 SING N N 8 YRZ C17 N18 DOUB Y N 9 YRZ C17 C1 SING Y N 10 YRZ C5 C1 SING N N 11 YRZ C5 C4 SING N N 12 YRZ N18 C13 SING Y N 13 YRZ C1 C2 DOUB Y N 14 YRZ C4 N3 SING N N 15 YRZ C13 N12 SING Y N 16 YRZ C13 C14 DOUB Y N 17 YRZ C2 N3 SING N N 18 YRZ C2 N12 SING Y N 19 YRZ N12 N16 SING Y N 20 YRZ C14 C15 SING Y N 21 YRZ N16 C15 DOUB Y N 22 YRZ N19 H1 SING N N 23 YRZ C6 H2 SING N N 24 YRZ C11 H3 SING N N 25 YRZ C11 H4 SING N N 26 YRZ C10 H5 SING N N 27 YRZ C10 H6 SING N N 28 YRZ C9 H7 SING N N 29 YRZ C9 H8 SING N N 30 YRZ N8 H9 SING N N 31 YRZ C7 H11 SING N N 32 YRZ C7 H12 SING N N 33 YRZ C5 H13 SING N N 34 YRZ C4 H14 SING N N 35 YRZ N3 H15 SING N N 36 YRZ C14 H16 SING N N 37 YRZ C15 H17 SING N N 38 YRZ C5 H10 SING N N 39 YRZ C4 H18 SING N N 40 # 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 YRZ SMILES ACDLabs 12.01 "n2c(c1c(NCC1)n3nccc23)NC4CCCNC4" YRZ InChI InChI 1.03 "InChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1" YRZ InChIKey InChI 1.03 BRLBLOAZCZCBIY-VIFPVBQESA-N YRZ SMILES_CANONICAL CACTVS 3.385 "C1CNC[C@H](C1)Nc2nc3ccnn3c4NCCc24" YRZ SMILES CACTVS 3.385 "C1CNC[CH](C1)Nc2nc3ccnn3c4NCCc24" YRZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnn2c1nc(c3c2NCC3)N[C@H]4CCCNC4" YRZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cnn2c1nc(c3c2NCC3)NC4CCCNC4" # 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 YRZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YRZ "Create component" 2013-09-18 PDBJ YRZ "Initial release" 2013-12-18 RCSB #