data_7H4 # _chem_comp.id 7H4 _chem_comp.name "1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-25 _chem_comp.pdbx_modified_date 2016-11-04 _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 287.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H4 _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 5TOZ _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 7H4 N3 N1 N 0 1 Y N N 1.153 12.078 -3.567 4.288 0.791 -1.114 N3 7H4 1 7H4 C4 C1 C 0 1 N N N -2.754 17.864 -4.456 -1.692 -2.746 0.045 C4 7H4 2 7H4 N2 N2 N 0 1 N N N -1.034 16.144 -4.383 0.195 -1.201 -0.145 N2 7H4 3 7H4 C7 C2 C 0 1 N N N 0.058 20.476 -6.106 -2.371 1.302 0.225 C7 7H4 4 7H4 C6 C3 C 0 1 N N N -0.613 18.056 -5.771 -1.594 -0.676 1.441 C6 7H4 5 7H4 C9 C4 C 0 1 N N N -0.519 21.978 -8.001 -1.690 3.629 0.745 C9 7H4 6 7H4 C13 C5 C 0 1 Y N N -0.142 11.810 -4.084 3.568 0.663 -2.274 C13 7H4 7 7H4 C8 C6 C 0 1 N N N -0.262 21.938 -6.503 -1.569 2.163 1.167 C8 7H4 8 7H4 N5 N3 N 0 1 Y N N 1.223 16.187 -3.533 1.737 -0.813 1.599 N5 7H4 9 7H4 C1 C7 C 0 1 N N N -3.124 19.209 -7.362 -3.900 -0.023 -1.544 C1 7H4 10 7H4 C2 C8 C 0 1 N N S -2.427 19.758 -6.121 -3.275 -0.874 -0.437 C2 7H4 11 7H4 C3 C9 C 0 1 N N N -3.082 19.323 -4.815 -2.424 -1.985 -1.062 C3 7H4 12 7H4 C5 C10 C 0 1 N N R -1.257 17.579 -4.477 -0.762 -1.789 0.795 C5 7H4 13 7H4 N1 N4 N 0 1 N N N -0.950 19.462 -6.054 -2.411 -0.034 0.403 N1 7H4 14 7H4 O1 O1 O 0 1 N N N 1.228 20.249 -5.758 -2.979 1.810 -0.692 O1 7H4 15 7H4 C10 C11 C 0 1 Y N N 0.107 15.484 -3.945 1.416 -0.735 0.311 C10 7H4 16 7H4 C11 C12 C 0 1 Y N N 0.103 14.052 -3.949 2.348 -0.174 -0.575 C11 7H4 17 7H4 C12 C13 C 0 1 Y N N -0.791 13.008 -4.338 2.384 0.086 -2.013 C12 7H4 18 7H4 C14 C14 C 0 1 Y N N 1.311 13.437 -3.484 3.573 0.290 -0.061 C14 7H4 19 7H4 N4 N5 N 0 1 Y N N 2.449 14.103 -3.062 3.802 0.168 1.245 N4 7H4 20 7H4 C15 C15 C 0 1 Y N N 2.303 15.454 -3.133 2.901 -0.370 2.038 C15 7H4 21 7H4 H1 H1 H 0 1 N N N 1.833 11.393 -3.308 5.176 1.176 -1.050 H1 7H4 22 7H4 H2 H2 H 0 1 N N N -3.139 17.654 -3.447 -2.420 -3.164 0.741 H2 7H4 23 7H4 H3 H3 H 0 1 N N N -3.249 17.202 -5.182 -1.105 -3.552 -0.395 H3 7H4 24 7H4 H4 H4 H 0 1 N N N -1.764 15.813 -3.785 -0.027 -1.137 -1.087 H4 7H4 25 7H4 H5 H5 H 0 1 N N N -0.970 17.429 -6.601 -2.243 -1.102 2.206 H5 7H4 26 7H4 H6 H6 H 0 1 N N N 0.479 17.961 -5.683 -0.930 0.060 1.894 H6 7H4 27 7H4 H7 H7 H 0 1 N N N -0.749 23.009 -8.307 -1.309 3.748 -0.269 H7 7H4 28 7H4 H8 H8 H 0 1 N N N 0.376 21.628 -8.536 -2.737 3.931 0.779 H8 7H4 29 7H4 H9 H9 H 0 1 N N N -1.370 21.325 -8.244 -1.110 4.252 1.426 H9 7H4 30 7H4 H10 H10 H 0 1 N N N -0.556 10.827 -4.253 3.903 0.980 -3.250 H10 7H4 31 7H4 H11 H11 H 0 1 N N N 0.591 22.587 -6.254 -1.949 2.044 2.181 H11 7H4 32 7H4 H12 H12 H 0 1 N N N -1.156 22.284 -5.963 -0.522 1.861 1.133 H12 7H4 33 7H4 H13 H13 H 0 1 N N N -4.192 19.470 -7.329 -3.111 0.475 -2.109 H13 7H4 34 7H4 H14 H14 H 0 1 N N N -2.668 19.646 -8.262 -4.477 -0.662 -2.211 H14 7H4 35 7H4 H15 H15 H 0 1 N N N -3.014 18.115 -7.390 -4.556 0.726 -1.099 H15 7H4 36 7H4 H16 H16 H 0 1 N N N -2.526 20.853 -6.168 -4.062 -1.314 0.174 H16 7H4 37 7H4 H17 H17 H 0 1 N N N -2.724 19.976 -4.005 -1.696 -1.545 -1.744 H17 7H4 38 7H4 H18 H18 H 0 1 N N N -4.173 19.426 -4.914 -3.069 -2.671 -1.610 H18 7H4 39 7H4 H19 H19 H 0 1 N N N -0.781 18.091 -3.628 -0.223 -2.336 1.569 H19 7H4 40 7H4 H20 H20 H 0 1 N N N -1.782 13.129 -4.751 1.608 -0.143 -2.728 H20 7H4 41 7H4 H21 H21 H 0 1 N N N 3.165 16.029 -2.829 3.122 -0.453 3.092 H21 7H4 42 # 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 7H4 C9 C8 SING N N 1 7H4 C1 C2 SING N N 2 7H4 C8 C7 SING N N 3 7H4 C2 N1 SING N N 4 7H4 C2 C3 SING N N 5 7H4 C7 N1 SING N N 6 7H4 C7 O1 DOUB N N 7 7H4 N1 C6 SING N N 8 7H4 C6 C5 SING N N 9 7H4 C3 C4 SING N N 10 7H4 C5 C4 SING N N 11 7H4 C5 N2 SING N N 12 7H4 N2 C10 SING N N 13 7H4 C12 C13 DOUB Y N 14 7H4 C12 C11 SING Y N 15 7H4 C13 N3 SING Y N 16 7H4 C11 C10 DOUB Y N 17 7H4 C11 C14 SING Y N 18 7H4 C10 N5 SING Y N 19 7H4 N3 C14 SING Y N 20 7H4 N5 C15 DOUB Y N 21 7H4 C14 N4 DOUB Y N 22 7H4 C15 N4 SING Y N 23 7H4 N3 H1 SING N N 24 7H4 C4 H2 SING N N 25 7H4 C4 H3 SING N N 26 7H4 N2 H4 SING N N 27 7H4 C6 H5 SING N N 28 7H4 C6 H6 SING N N 29 7H4 C9 H7 SING N N 30 7H4 C9 H8 SING N N 31 7H4 C9 H9 SING N N 32 7H4 C13 H10 SING N N 33 7H4 C8 H11 SING N N 34 7H4 C8 H12 SING N N 35 7H4 C1 H13 SING N N 36 7H4 C1 H14 SING N N 37 7H4 C1 H15 SING N N 38 7H4 C2 H16 SING N N 39 7H4 C3 H17 SING N N 40 7H4 C3 H18 SING N N 41 7H4 C5 H19 SING N N 42 7H4 C12 H20 SING N N 43 7H4 C15 H21 SING N N 44 # 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 7H4 SMILES ACDLabs 12.01 "n3c2c(c(NC1CCC(C)N(C(=O)CC)C1)ncn2)cc3" 7H4 InChI InChI 1.03 "InChI=1S/C15H21N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18,19)/t10-,11+/m0/s1" 7H4 InChIKey InChI 1.03 VCTGEVNTYUYDAZ-WDEREUQCSA-N 7H4 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3[nH]ccc23" 7H4 SMILES CACTVS 3.385 "CCC(=O)N1C[CH](CC[CH]1C)Nc2ncnc3[nH]ccc23" 7H4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2c3cc[nH]c3ncn2" 7H4 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CC(CCC1C)Nc2c3cc[nH]c3ncn2" # 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 7H4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one" 7H4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S},5~{R})-2-methyl-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7H4 "Create component" 2016-10-25 RCSB 7H4 "Initial release" 2016-11-09 RCSB #