data_0NL # _chem_comp.id 0NL _chem_comp.name "tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-19 _chem_comp.pdbx_modified_date 2012-05-25 _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 341.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NL _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 4E4N _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 0NL C1 C1 C 0 1 N N N 17.369 11.946 -0.785 6.199 -0.423 1.186 C1 0NL 1 0NL C2 C2 C 0 1 N N N 17.150 11.979 0.727 5.838 -0.896 -0.224 C2 0NL 2 0NL C3 C3 C 0 1 N N N 18.413 12.517 1.408 6.380 0.100 -1.251 C3 0NL 3 0NL C4 C4 C 0 1 N N N 15.929 12.848 1.095 6.457 -2.273 -0.473 C4 0NL 4 0NL O5 O5 O 0 1 N N N 17.006 10.616 1.182 4.394 -0.984 -0.350 O5 0NL 5 0NL C6 C6 C 0 1 N N N 15.869 9.913 1.038 3.694 0.149 -0.158 C6 0NL 6 0NL O7 O7 O 0 1 N N N 14.985 10.225 0.247 4.273 1.184 0.107 O7 0NL 7 0NL N8 N8 N 0 1 N N N 15.787 8.788 1.766 2.350 0.136 -0.261 N8 0NL 8 0NL C9 C9 C 0 1 N N R 14.589 7.956 1.753 1.588 1.370 -0.052 C9 0NL 9 0NL C11 C11 C 0 1 N N N 14.717 6.987 2.935 1.285 1.556 1.445 C11 0NL 10 0NL C12 C12 C 0 1 N N N 14.242 5.636 2.341 -0.251 1.569 1.586 C12 0NL 11 0NL C13 C13 C 0 1 N N R 14.709 5.723 0.845 -0.754 0.806 0.336 C13 0NL 12 0NL C15 C15 C 0 1 N N N 14.398 7.170 0.434 0.225 1.276 -0.769 C15 0NL 13 0NL N16 N16 N 0 1 Y N N 13.965 4.671 0.123 -2.129 1.191 0.010 N16 0NL 14 0NL C17 C17 C 0 1 Y N N 12.739 4.722 -0.480 -2.568 2.449 -0.273 C17 0NL 15 0NL N18 N18 N 0 1 Y N N 12.439 3.535 -0.974 -3.846 2.429 -0.516 N18 0NL 16 0NL C19 C19 C 0 1 Y N N 13.454 2.654 -0.687 -4.310 1.158 -0.406 C19 0NL 17 0NL C20 C20 C 0 1 Y N N 14.435 3.378 0.017 -3.211 0.351 -0.072 C20 0NL 18 0NL C21 C21 C 0 1 Y N N 15.608 2.719 0.452 -3.423 -1.025 0.095 C21 0NL 19 0NL C22 C22 C 0 1 Y N N 16.827 3.127 1.189 -2.569 -2.162 0.435 C22 0NL 20 0NL C23 C23 C 0 1 Y N N 17.581 2.017 1.283 -3.354 -3.251 0.448 C23 0NL 21 0NL N24 N24 N 0 1 Y N N 16.929 0.959 0.685 -4.641 -2.898 0.144 N24 0NL 22 0NL C26 C26 C 0 1 Y N N 15.737 1.343 0.161 -4.717 -1.542 -0.078 C26 0NL 23 0NL N27 N27 N 0 1 Y N N 14.768 0.667 -0.514 -5.725 -0.734 -0.398 N27 0NL 24 0NL C28 C28 C 0 1 Y N N 13.677 1.280 -0.928 -5.567 0.560 -0.555 C28 0NL 25 0NL H1 H1 H 0 1 N N N 16.465 11.560 -1.279 5.758 0.558 1.363 H1 0NL 26 0NL H1A H1A H 0 1 N N N 17.579 12.963 -1.147 5.813 -1.133 1.917 H1A 0NL 27 0NL H1B H1B H 0 1 N N N 18.221 11.291 -1.018 7.283 -0.357 1.280 H1B 0NL 28 0NL H3 H3 H 0 1 N N N 18.260 12.543 2.497 7.464 0.166 -1.156 H3 0NL 29 0NL H3A H3A H 0 1 N N N 19.264 11.861 1.173 6.122 -0.237 -2.255 H3A 0NL 30 0NL H3B H3B H 0 1 N N N 18.622 13.534 1.043 5.939 1.081 -1.073 H3B 0NL 31 0NL H4 H4 H 0 1 N N N 15.797 12.852 2.187 6.071 -2.983 0.258 H4 0NL 32 0NL H4A H4A H 0 1 N N N 16.091 13.877 0.741 6.199 -2.611 -1.477 H4A 0NL 33 0NL H4B H4B H 0 1 N N N 15.028 12.434 0.619 7.541 -2.207 -0.379 H4B 0NL 34 0NL HN8 HN8 H 0 1 N N N 16.566 8.514 2.331 1.887 -0.690 -0.472 HN8 0NL 35 0NL H9 H9 H 0 1 N N N 13.702 8.586 1.912 2.150 2.224 -0.429 H9 0NL 36 0NL H11 H11 H 0 1 N N N 15.760 6.921 3.280 1.706 0.729 2.016 H11 0NL 37 0NL H11A H11A H 0 0 N N N 14.073 7.298 3.771 1.700 2.501 1.795 H11A 0NL 38 0NL H12 H12 H 0 1 N N N 14.719 4.789 2.855 -0.555 1.053 2.496 H12 0NL 39 0NL H12A H12A H 0 0 N N N 13.149 5.537 2.409 -0.626 2.593 1.584 H12A 0NL 40 0NL H13 H13 H 0 1 N N N 15.793 5.542 0.788 -0.678 -0.271 0.485 H13 0NL 41 0NL H15 H15 H 0 1 N N N 13.366 7.263 0.065 -0.073 2.253 -1.151 H15 0NL 42 0NL H15A H15A H 0 0 N N N 15.097 7.520 -0.340 0.268 0.546 -1.577 H15A 0NL 43 0NL H17 H17 H 0 1 N N N 12.112 5.599 -0.543 -1.948 3.332 -0.292 H17 0NL 44 0NL H22 H22 H 0 1 N N N 17.061 4.110 1.571 -1.508 -2.132 0.637 H22 0NL 45 0NL H23 H23 H 0 1 N N N 18.551 1.963 1.755 -3.021 -4.255 0.665 H23 0NL 46 0NL HN24 HN24 H 0 0 N N N 17.289 0.027 0.643 -5.389 -3.513 0.091 HN24 0NL 47 0NL H28 H28 H 0 1 N N N 12.931 0.715 -1.468 -6.418 1.172 -0.815 H28 0NL 48 # 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 0NL C1 C2 SING N N 1 0NL C2 C3 SING N N 2 0NL C2 C4 SING N N 3 0NL C2 O5 SING N N 4 0NL O5 C6 SING N N 5 0NL C6 O7 DOUB N N 6 0NL C6 N8 SING N N 7 0NL N8 C9 SING N N 8 0NL C9 C11 SING N N 9 0NL C9 C15 SING N N 10 0NL C11 C12 SING N N 11 0NL C12 C13 SING N N 12 0NL C13 C15 SING N N 13 0NL C13 N16 SING N N 14 0NL N16 C17 SING Y N 15 0NL N16 C20 SING Y N 16 0NL C17 N18 DOUB Y N 17 0NL N18 C19 SING Y N 18 0NL C19 C20 DOUB Y N 19 0NL C19 C28 SING Y N 20 0NL C20 C21 SING Y N 21 0NL C21 C22 SING Y N 22 0NL C21 C26 DOUB Y N 23 0NL C22 C23 DOUB Y N 24 0NL C23 N24 SING Y N 25 0NL N24 C26 SING Y N 26 0NL C26 N27 SING Y N 27 0NL N27 C28 DOUB Y N 28 0NL C1 H1 SING N N 29 0NL C1 H1A SING N N 30 0NL C1 H1B SING N N 31 0NL C3 H3 SING N N 32 0NL C3 H3A SING N N 33 0NL C3 H3B SING N N 34 0NL C4 H4 SING N N 35 0NL C4 H4A SING N N 36 0NL C4 H4B SING N N 37 0NL N8 HN8 SING N N 38 0NL C9 H9 SING N N 39 0NL C11 H11 SING N N 40 0NL C11 H11A SING N N 41 0NL C12 H12 SING N N 42 0NL C12 H12A SING N N 43 0NL C13 H13 SING N N 44 0NL C15 H15 SING N N 45 0NL C15 H15A SING N N 46 0NL C17 H17 SING N N 47 0NL C22 H22 SING N N 48 0NL C23 H23 SING N N 49 0NL N24 HN24 SING N N 50 0NL C28 H28 SING N N 51 # 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 0NL SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)C4" 0NL InChI InChI 1.03 "InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1" 0NL InChIKey InChI 1.03 GAVWHEZXKOVIQY-VXGBXAGGSA-N 0NL SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3cnc4[nH]ccc4c23" 0NL SMILES CACTVS 3.370 "CC(C)(C)OC(=O)N[CH]1CC[CH](C1)n2cnc3cnc4[nH]ccc4c23" 0NL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3" 0NL SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc[nH]c4nc3" # 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 0NL "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0NL "Create component" 2012-03-20 RCSB 0NL "Other modification" 2012-03-20 RCSB #