data_HVE # _chem_comp.id HVE _chem_comp.name "[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-03-22 _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 232.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVE _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 6QAW _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 HVE C2 C1 C 0 1 N N N 7.291 9.989 40.655 -3.572 -0.133 -1.062 C2 HVE 1 HVE C3 C2 C 0 1 N N N 7.981 10.317 41.989 -3.267 -0.795 0.284 C3 HVE 2 HVE C5 C3 C 0 1 N N N 8.560 9.588 44.320 -0.876 -1.112 -0.362 C5 HVE 3 HVE C7 C4 C 0 1 N N N 10.132 10.932 43.116 -1.525 0.922 0.785 C7 HVE 4 HVE C8 C5 C 0 1 N N N 9.463 10.607 41.789 -2.816 0.270 1.287 C8 HVE 5 HVE C11 C6 C 0 1 Y N N 13.175 8.212 43.577 2.010 2.336 -0.144 C11 HVE 6 HVE C13 C7 C 0 1 Y N N 11.880 6.601 44.422 3.085 0.303 -0.222 C13 HVE 7 HVE C15 C8 C 0 1 Y N N 10.185 5.414 45.269 3.459 -1.907 -0.124 C15 HVE 8 HVE C16 C9 C 0 1 Y N N 9.720 6.673 45.047 2.156 -1.760 0.163 C16 HVE 9 HVE N1 N1 N 1 1 N N N 5.816 9.992 40.793 -4.725 0.766 -0.915 N1 HVE 10 HVE C4 C10 C 0 1 N N N 7.827 9.215 43.037 -2.148 -1.824 0.106 C4 HVE 11 HVE N6 N2 N 0 1 N N N 9.987 9.809 44.049 -0.485 -0.104 0.632 N6 HVE 12 HVE C9 C11 C 0 1 Y N N 10.964 8.790 44.064 0.731 0.468 0.305 C9 HVE 13 HVE N10 N3 N 0 1 Y N N 12.191 9.138 43.603 0.850 1.786 0.168 N10 HVE 14 HVE N12 N4 N 0 1 Y N N 13.109 6.935 43.963 3.103 1.630 -0.336 N12 HVE 15 HVE N14 N5 N 0 1 Y N N 11.488 5.381 44.898 4.026 -0.680 -0.356 N14 HVE 16 HVE C17 C12 C 0 1 Y N N 10.776 7.454 44.506 1.871 -0.327 0.109 C17 HVE 17 HVE H22 H1 H 0 1 N N N 7.617 8.993 40.319 -2.705 0.439 -1.390 H22 HVE 18 HVE H23 H2 H 0 1 N N N 7.582 10.742 39.907 -3.802 -0.901 -1.800 H23 HVE 19 HVE H24 H3 H 0 1 N N N 7.512 11.228 42.390 -4.163 -1.291 0.657 H24 HVE 20 HVE H27 H4 H 0 1 N N N 8.123 10.509 44.733 -0.073 -1.840 -0.476 H27 HVE 21 HVE H28 H5 H 0 1 N N N 8.452 8.772 45.050 -1.064 -0.625 -1.319 H28 HVE 22 HVE H30 H6 H 0 1 N N N 11.201 11.126 42.945 -1.709 1.399 -0.177 H30 HVE 23 HVE H29 H7 H 0 1 N N N 9.662 11.827 43.550 -1.193 1.671 1.504 H29 HVE 24 HVE H31 H8 H 0 1 N N N 9.947 9.724 41.347 -3.592 1.029 1.386 H31 HVE 25 HVE H32 H9 H 0 1 N N N 9.574 11.464 41.109 -2.636 -0.195 2.256 H32 HVE 26 HVE H33 H10 H 0 1 N N N 14.130 8.545 43.198 2.061 3.409 -0.250 H33 HVE 27 HVE H34 H11 H 0 1 N N N 9.617 4.588 45.670 3.983 -2.851 -0.165 H34 HVE 28 HVE H35 H12 H 0 1 N N N 8.717 7.020 45.248 1.453 -2.548 0.390 H35 HVE 29 HVE H19 H13 H 0 1 N N N 5.398 9.776 39.911 -5.528 0.236 -0.611 H19 HVE 30 HVE H20 H14 H 0 1 N N N 5.543 9.307 41.468 -4.512 1.477 -0.231 H20 HVE 31 HVE H26 H16 H 0 1 N N N 6.759 9.074 43.259 -1.957 -2.323 1.056 H26 HVE 32 HVE H25 H17 H 0 1 N N N 8.246 8.278 42.641 -2.447 -2.562 -0.639 H25 HVE 33 HVE H21 H18 H 0 1 N N N 12.079 4.577 44.963 4.957 -0.532 -0.583 H21 HVE 34 HVE H1 H19 H 0 1 N N N 5.511 10.896 41.094 -4.926 1.202 -1.803 H1 HVE 35 # # 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 HVE C2 N1 SING N N 1 HVE C2 C3 SING N N 2 HVE C8 C3 SING N N 3 HVE C8 C7 SING N N 4 HVE C3 C4 SING N N 5 HVE C4 C5 SING N N 6 HVE C7 N6 SING N N 7 HVE C11 N10 DOUB Y N 8 HVE C11 N12 SING Y N 9 HVE N10 C9 SING Y N 10 HVE N12 C13 DOUB Y N 11 HVE N6 C9 SING N N 12 HVE N6 C5 SING N N 13 HVE C9 C17 DOUB Y N 14 HVE C13 C17 SING Y N 15 HVE C13 N14 SING Y N 16 HVE C17 C16 SING Y N 17 HVE N14 C15 SING Y N 18 HVE C16 C15 DOUB Y N 19 HVE C2 H22 SING N N 20 HVE C2 H23 SING N N 21 HVE C3 H24 SING N N 22 HVE C5 H27 SING N N 23 HVE C5 H28 SING N N 24 HVE C7 H30 SING N N 25 HVE C7 H29 SING N N 26 HVE C8 H31 SING N N 27 HVE C8 H32 SING N N 28 HVE C11 H33 SING N N 29 HVE C15 H34 SING N N 30 HVE C16 H35 SING N N 31 HVE N1 H19 SING N N 32 HVE N1 H20 SING N N 33 HVE C4 H26 SING N N 34 HVE C4 H25 SING N N 35 HVE N14 H21 SING N N 36 HVE N1 H1 SING N N 37 # # 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 HVE InChI InChI 1.03 "InChI=1S/C12H17N5/c13-7-9-2-5-17(6-3-9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9H,2-3,5-7,13H2,(H,14,15,16)/p+1" HVE InChIKey InChI 1.03 QCXQFRHFMCBJBN-UHFFFAOYSA-O HVE SMILES_CANONICAL CACTVS 3.385 "[NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23" HVE SMILES CACTVS 3.385 "[NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23" HVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c[nH]c2c1c(ncn2)N3CCC(CC3)C[NH3+]" HVE SMILES "OpenEye OEToolkits" 2.0.6 "c1c[nH]c2c1c(ncn2)N3CCC(CC3)C[NH3+]" # _pdbx_chem_comp_identifier.comp_id HVE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVE "Create component" 2018-12-19 EBI HVE "Initial release" 2019-03-27 RCSB ##