data_5JT # _chem_comp.id 5JT _chem_comp.name "(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-05 _chem_comp.pdbx_modified_date 2017-03-17 _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 217.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JT _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 5E3Y _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 5JT C2 C1 C 0 1 Y N N 37.026 3.414 18.420 -1.859 -2.265 -0.250 C2 5JT 1 5JT C4 C2 C 0 1 Y N N 35.317 1.820 18.978 -0.365 -0.527 0.019 C4 5JT 2 5JT C5 C3 C 0 1 Y N N 34.430 2.917 19.160 -1.451 0.356 0.119 C5 5JT 3 5JT C6 C4 C 0 1 Y N N 34.893 4.218 18.979 -2.755 -0.163 0.021 C6 5JT 4 5JT C8 C5 C 0 1 Y N N 32.782 4.468 19.556 -2.917 2.055 0.322 C8 5JT 5 5JT N10 N1 N 0 1 N N N 34.998 0.498 19.143 0.936 -0.065 0.110 N10 5JT 6 5JT C11 C6 C 0 1 N N N 33.635 -0.051 19.076 1.192 0.984 -0.885 C11 5JT 7 5JT C12 C7 C 0 1 N N N 33.263 -0.423 20.548 2.588 1.571 -0.661 C12 5JT 8 5JT C13 C8 C 0 1 N N N 34.273 -1.482 21.098 3.631 0.457 -0.787 C13 5JT 9 5JT C14 C9 C 0 1 N N R 35.768 -1.038 20.933 3.313 -0.645 0.227 C14 5JT 10 5JT N1 N2 N 0 1 Y N N 36.602 2.139 18.642 -0.618 -1.820 -0.164 N1 5JT 11 5JT N3 N3 N 0 1 Y N N 36.181 4.454 18.616 -2.906 -1.474 -0.162 N3 5JT 12 5JT N7 N4 N 0 1 Y N N 33.895 5.083 19.241 -3.619 0.890 0.147 N7 5JT 13 5JT C9 C10 C 0 1 Y N N 32.982 3.142 19.539 -1.599 1.797 0.313 C9 5JT 14 5JT C15 C11 C 0 1 N N N 36.044 -0.469 19.509 1.896 -1.168 -0.023 C15 5JT 15 5JT N16 N5 N 0 1 N N N 36.703 -2.161 21.193 3.402 -0.100 1.588 N16 5JT 16 5JT H1 H1 H 0 1 N N N 38.037 3.596 18.087 -2.020 -3.322 -0.403 H1 5JT 17 5JT H2 H2 H 0 1 N N N 31.847 4.954 19.793 -3.358 3.032 0.447 H2 5JT 18 5JT H3 H3 H 0 1 N N N 32.936 0.701 18.681 1.134 0.557 -1.886 H3 5JT 19 5JT H4 H4 H 0 1 N N N 33.612 -0.945 18.436 0.446 1.772 -0.782 H4 5JT 20 5JT H5 H5 H 0 1 N N N 33.304 0.480 21.174 2.783 2.339 -1.410 H5 5JT 21 5JT H6 H6 H 0 1 N N N 32.246 -0.841 20.573 2.642 2.010 0.335 H6 5JT 22 5JT H7 H7 H 0 1 N N N 34.069 -1.640 22.167 3.603 0.044 -1.795 H7 5JT 23 5JT H8 H8 H 0 1 N N N 34.124 -2.426 20.553 4.622 0.863 -0.587 H8 5JT 24 5JT H9 H9 H 0 1 N N N 35.963 -0.237 21.661 4.028 -1.461 0.114 H9 5JT 25 5JT H10 H10 H 0 1 N N N 33.992 6.077 19.200 -4.586 0.822 0.118 H10 5JT 26 5JT H11 H11 H 0 1 N N N 32.249 2.379 19.755 -0.802 2.517 0.429 H11 5JT 27 5JT H12 H12 H 0 1 N N N 36.048 -1.294 18.781 1.662 -1.944 0.707 H12 5JT 28 5JT H13 H13 H 0 1 N N N 37.023 0.032 19.500 1.835 -1.585 -1.028 H13 5JT 29 5JT H14 H14 H 0 1 N N N 36.533 -2.533 22.106 4.328 0.254 1.776 H14 5JT 30 5JT H15 H15 H 0 1 N N N 36.561 -2.877 20.510 2.704 0.613 1.738 H15 5JT 31 # 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 5JT C2 N3 DOUB Y N 1 5JT C2 N1 SING Y N 2 5JT N3 C6 SING Y N 3 5JT N1 C4 DOUB Y N 4 5JT C4 N10 SING N N 5 5JT C4 C5 SING Y N 6 5JT C6 C5 DOUB Y N 7 5JT C6 N7 SING Y N 8 5JT C11 N10 SING N N 9 5JT C11 C12 SING N N 10 5JT N10 C15 SING N N 11 5JT C5 C9 SING Y N 12 5JT N7 C8 SING Y N 13 5JT C15 C14 SING N N 14 5JT C9 C8 DOUB Y N 15 5JT C12 C13 SING N N 16 5JT C14 C13 SING N N 17 5JT C14 N16 SING N N 18 5JT C2 H1 SING N N 19 5JT C8 H2 SING N N 20 5JT C11 H3 SING N N 21 5JT C11 H4 SING N N 22 5JT C12 H5 SING N N 23 5JT C12 H6 SING N N 24 5JT C13 H7 SING N N 25 5JT C13 H8 SING N N 26 5JT C14 H9 SING N N 27 5JT N7 H10 SING N N 28 5JT C9 H11 SING N N 29 5JT C15 H12 SING N N 30 5JT C15 H13 SING N N 31 5JT N16 H14 SING N N 32 5JT N16 H15 SING N N 33 # 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 5JT SMILES ACDLabs 12.01 "c2nc3c(c(N1CC(CCC1)N)n2)ccn3" 5JT InChI InChI 1.03 "InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1" 5JT InChIKey InChI 1.03 RAXIOGMWIDLDQC-MRVPVSSYSA-N 5JT SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23" 5JT SMILES CACTVS 3.385 "N[CH]1CCCN(C1)c2ncnc3[nH]ccc23" 5JT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)N" 5JT SMILES "OpenEye OEToolkits" 1.9.2 "c1c[nH]c2c1c(ncn2)N3CCCC(C3)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 5JT "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine" 5JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-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 5JT "Create component" 2015-10-05 EBI 5JT "Initial release" 2017-03-22 RCSB #