data_7KV # _chem_comp.id 7KV _chem_comp.name "1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2016-11-07 _chem_comp.pdbx_modified_date 2017-02-17 _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 299.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KV _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 5TTU _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 7KV N3 N1 N 0 1 Y N N 1.387 11.920 -3.590 3.654 2.088 0.534 N3 7KV 1 7KV C4 C1 C 0 1 Y N N 1.479 13.277 -3.543 3.148 1.130 -0.302 C4 7KV 2 7KV N2 N2 N 0 1 Y N N 2.547 13.995 -3.163 3.253 0.886 -1.607 N2 7KV 3 7KV C7 C2 C 0 1 N N N -3.056 16.316 -5.576 -0.863 -3.115 -0.228 C7 7KV 4 7KV C6 C3 C 0 1 Y N N -0.600 12.632 -4.328 2.436 0.778 1.850 C6 7KV 5 7KV C9 C4 C 0 1 N N R -2.535 17.534 -4.806 -1.335 -2.273 0.975 C9 7KV 6 7KV C13 C5 C 0 1 N N N -2.947 18.923 -5.319 -2.794 -1.901 0.892 C13 7KV 7 7KV C8 C6 C 0 1 N N N -2.097 15.191 -5.192 0.672 -2.924 -0.176 C8 7KV 8 7KV N5 N3 N 0 1 N N N -0.682 19.223 -6.310 -2.169 0.127 -0.271 N5 7KV 9 7KV C16 C7 C 0 1 N N N -0.230 21.769 -8.190 -4.396 3.143 -0.234 C16 7KV 10 7KV N1 N4 N 0 1 Y N N 1.287 15.983 -3.723 1.889 -0.976 -1.451 N1 7KV 11 7KV C1 C8 C 0 1 Y N N 2.369 15.317 -3.303 2.636 -0.141 -2.150 C1 7KV 12 7KV C2 C9 C 0 1 Y N N 0.249 15.206 -4.084 1.720 -0.813 -0.142 C2 7KV 13 7KV C3 C10 C 0 1 Y N N 0.217 13.789 -4.031 2.363 0.266 0.483 C3 7KV 14 7KV C5 C11 C 0 1 Y N N 0.156 11.540 -4.061 3.226 1.863 1.817 C5 7KV 15 7KV N4 N5 N 0 1 N N N -0.940 15.869 -4.595 0.933 -1.687 0.586 N4 7KV 16 7KV C10 C12 C 0 1 N N R -1.013 17.329 -4.793 -0.379 -1.068 0.927 C10 7KV 17 7KV C11 C13 C 0 1 N N N -0.261 17.852 -6.013 -0.730 -0.141 -0.243 C11 7KV 18 7KV C12 C14 C 0 1 N N N -2.126 19.288 -6.565 -3.081 -1.026 -0.331 C12 7KV 19 7KV C14 C15 C 0 1 N N N 0.181 20.262 -6.274 -2.642 1.389 -0.244 C14 7KV 20 7KV O1 O1 O 0 1 N N N 1.339 20.119 -5.911 -1.872 2.325 -0.195 O1 7KV 21 7KV C15 C16 C 0 1 N N N -0.329 21.624 -6.685 -4.129 1.637 -0.274 C15 7KV 22 7KV H1 H1 H 0 1 N N N 2.114 11.289 -3.319 4.233 2.816 0.260 H1 7KV 23 7KV H2 H2 H 0 1 N N N -3.028 16.499 -6.660 -1.129 -4.163 -0.097 H2 7KV 24 7KV H3 H3 H 0 1 N N N -4.085 16.073 -5.271 -1.271 -2.723 -1.160 H3 7KV 25 7KV H4 H4 H 0 1 N N N -1.617 12.638 -4.692 1.953 0.359 2.721 H4 7KV 26 7KV H5 H5 H 0 1 N N N -2.889 17.447 -3.768 -1.164 -2.832 1.894 H5 7KV 27 7KV H6 H6 H 0 1 N N N -2.766 19.670 -4.532 -3.391 -2.810 0.827 H6 7KV 28 7KV H7 H7 H 0 1 N N N -4.016 18.913 -5.577 -3.074 -1.354 1.793 H7 7KV 29 7KV H8 H8 H 0 1 N N N -2.567 14.513 -4.464 1.134 -3.774 0.326 H8 7KV 30 7KV H9 H9 H 0 1 N N N -1.794 14.620 -6.082 1.068 -2.827 -1.187 H9 7KV 31 7KV H10 H10 H 0 1 N N N -0.601 22.760 -8.489 -3.931 3.617 -1.098 H10 7KV 32 7KV H11 H11 H 0 1 N N N 0.820 21.662 -8.500 -5.470 3.322 -0.256 H11 7KV 33 7KV H12 H12 H 0 1 N N N -0.837 20.989 -8.674 -3.976 3.562 0.681 H12 7KV 34 7KV H13 H13 H 0 1 N N N 3.218 15.930 -3.040 2.744 -0.308 -3.212 H13 7KV 35 7KV H14 H14 H 0 1 N N N -0.164 10.518 -4.199 3.480 2.473 2.672 H14 7KV 36 7KV H15 H15 H 0 1 N N N -0.609 17.829 -3.900 -0.346 -0.537 1.878 H15 7KV 37 7KV H16 H16 H 0 1 N N N -0.478 17.209 -6.878 -0.434 -0.615 -1.178 H16 7KV 38 7KV H17 H17 H 0 1 N N N 0.820 17.839 -5.808 -0.190 0.799 -0.131 H17 7KV 39 7KV H18 H18 H 0 1 N N N -2.386 20.311 -6.875 -2.900 -1.595 -1.243 H18 7KV 40 7KV H19 H19 H 0 1 N N N -2.376 18.585 -7.373 -4.115 -0.683 -0.306 H19 7KV 41 7KV H20 H20 H 0 1 N N N 0.278 22.404 -6.201 -4.594 1.162 0.590 H20 7KV 42 7KV H21 H21 H 0 1 N N N -1.379 21.731 -6.375 -4.548 1.217 -1.188 H21 7KV 43 # 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 7KV C16 C15 SING N N 1 7KV C15 C14 SING N N 2 7KV C12 N5 SING N N 3 7KV C12 C13 SING N N 4 7KV N5 C14 SING N N 5 7KV N5 C11 SING N N 6 7KV C14 O1 DOUB N N 7 7KV C11 C10 SING N N 8 7KV C7 C8 SING N N 9 7KV C7 C9 SING N N 10 7KV C13 C9 SING N N 11 7KV C8 N4 SING N N 12 7KV C9 C10 SING N N 13 7KV C10 N4 SING N N 14 7KV N4 C2 SING N N 15 7KV C6 C5 DOUB Y N 16 7KV C6 C3 SING Y N 17 7KV C2 C3 DOUB Y N 18 7KV C2 N1 SING Y N 19 7KV C5 N3 SING Y N 20 7KV C3 C4 SING Y N 21 7KV N1 C1 DOUB Y N 22 7KV N3 C4 SING Y N 23 7KV C4 N2 DOUB Y N 24 7KV C1 N2 SING Y N 25 7KV N3 H1 SING N N 26 7KV C7 H2 SING N N 27 7KV C7 H3 SING N N 28 7KV C6 H4 SING N N 29 7KV C9 H5 SING N N 30 7KV C13 H6 SING N N 31 7KV C13 H7 SING N N 32 7KV C8 H8 SING N N 33 7KV C8 H9 SING N N 34 7KV C16 H10 SING N N 35 7KV C16 H11 SING N N 36 7KV C16 H12 SING N N 37 7KV C1 H13 SING N N 38 7KV C5 H14 SING N N 39 7KV C10 H15 SING N N 40 7KV C11 H16 SING N N 41 7KV C11 H17 SING N N 42 7KV C12 H18 SING N N 43 7KV C12 H19 SING N N 44 7KV C15 H20 SING N N 45 7KV C15 H21 SING N N 46 # 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 7KV SMILES ACDLabs 12.01 "n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)CC4" 7KV InChI InChI 1.03 "InChI=1S/C16H21N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,17,18,19)/t11-,13-/m0/s1" 7KV InChIKey InChI 1.03 ZXWSRKWKYQKIOB-AAEUAGOBSA-N 7KV SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34" 7KV SMILES CACTVS 3.385 "CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]ccc34" 7KV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3c4cc[nH]c4ncn3" 7KV SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4ncn3" # 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 7KV "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one" 7KV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(3~{a}~{R},7~{a}~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,7,7~{a}-hexahydro-2~{H}-pyrrolo[2,3-c]pyridin-6-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 7KV "Create component" 2016-11-07 RCSB 7KV "Initial release" 2017-02-22 RCSB #