data_1RS # _chem_comp.id 1RS _chem_comp.name "1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-23 _chem_comp.pdbx_modified_date 2013-05-24 _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 241.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1RS _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 4F08 _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 1RS C2 C2 C 0 1 Y N N 10.389 -53.791 -23.271 0.618 2.200 0.004 C2 1RS 1 1RS N3 N3 N 0 1 Y N N 11.098 -53.044 -24.035 -0.569 2.733 0.002 N3 1RS 2 1RS C4 C4 C 0 1 Y N N 11.220 -51.842 -23.472 -1.508 1.753 0.000 C4 1RS 3 1RS C5 C5 C 0 1 Y N N 11.872 -50.694 -23.873 -2.907 1.740 -0.003 C5 1RS 4 1RS N6 N6 N 0 1 Y N N 11.845 -49.635 -23.133 -3.575 0.609 -0.003 N6 1RS 5 1RS C7 C7 C 0 1 Y N N 11.205 -49.586 -21.989 -2.971 -0.577 -0.002 C7 1RS 6 1RS C8 C8 C 0 1 Y N N 10.518 -50.697 -21.509 -1.568 -0.655 0.001 C8 1RS 7 1RS C9 C9 C 0 1 Y N N 10.521 -51.867 -22.265 -0.818 0.529 0.002 C9 1RS 8 1RS N10 N10 N 0 1 Y N N 10.002 -53.123 -22.172 0.518 0.841 0.005 N10 1RS 9 1RS C11 C11 C 0 1 N N N 9.196 -53.745 -21.137 1.631 -0.111 0.001 C11 1RS 10 1RS C12 C12 C 0 1 N N N 7.716 -53.435 -21.133 2.493 0.105 1.248 C12 1RS 11 1RS C13 C13 C 0 1 N N N 7.083 -54.568 -20.338 3.688 -0.850 1.209 C13 1RS 12 1RS N14 N14 N 0 1 N N N 7.648 -54.627 -18.993 4.477 -0.598 -0.003 N14 1RS 13 1RS C15 C15 C 0 1 N N N 9.091 -54.846 -18.987 3.685 -0.844 -1.215 C15 1RS 14 1RS C16 C16 C 0 1 N N N 9.758 -53.704 -19.733 2.490 0.111 -1.247 C16 1RS 15 1RS C17 C17 C 0 1 Y N N 9.944 -50.283 -20.242 -1.237 -2.080 0.002 C17 1RS 16 1RS C18 C18 C 0 1 Y N N 10.297 -49.014 -20.049 -2.401 -2.751 0.001 C18 1RS 17 1RS N19 N19 N 0 1 Y N N 11.055 -48.585 -21.083 -3.445 -1.867 -0.002 N19 1RS 18 1RS H1 H1 H 0 1 N N N 10.137 -54.820 -23.483 1.546 2.752 0.002 H1 1RS 19 1RS H2 H2 H 0 1 N N N 12.408 -50.680 -24.811 -3.446 2.675 -0.004 H2 1RS 20 1RS H4 H4 H 0 1 N N N 9.228 -54.815 -21.389 1.241 -1.128 -0.001 H4 1RS 21 1RS H5 H5 H 0 1 N N N 7.524 -52.467 -20.647 2.850 1.135 1.270 H5 1RS 22 1RS H6 H6 H 0 1 N N N 7.322 -53.415 -22.160 1.898 -0.093 2.140 H6 1RS 23 1RS H7 H7 H 0 1 N N N 5.998 -54.399 -20.268 4.311 -0.689 2.088 H7 1RS 24 1RS H8 H8 H 0 1 N N N 7.273 -55.521 -20.853 3.329 -1.880 1.201 H8 1RS 25 1RS H9 H9 H 0 1 N N N 7.455 -53.762 -18.529 4.853 0.338 -0.001 H9 1RS 26 1RS H11 H11 H 0 1 N N N 9.323 -55.799 -19.485 4.306 -0.679 -2.095 H11 1RS 27 1RS H12 H12 H 0 1 N N N 9.457 -54.875 -17.950 3.326 -1.874 -1.211 H12 1RS 28 1RS H13 H13 H 0 1 N N N 10.849 -53.845 -19.753 1.893 -0.083 -2.138 H13 1RS 29 1RS H14 H14 H 0 1 N N N 9.521 -52.743 -19.253 2.848 1.141 -1.265 H14 1RS 30 1RS H15 H15 H 0 1 N N N 9.344 -50.890 -19.580 -0.247 -2.510 0.004 H15 1RS 31 1RS H16 H16 H 0 1 N N N 10.019 -48.416 -19.194 -2.497 -3.827 0.002 H16 1RS 32 1RS H3 H3 H 0 1 N N N 11.446 -47.669 -21.168 -4.383 -2.115 -0.003 H3 1RS 33 # 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 1RS N3 C4 SING Y N 1 1RS N3 C2 DOUB Y N 2 1RS C5 C4 DOUB Y N 3 1RS C5 N6 SING Y N 4 1RS C4 C9 SING Y N 5 1RS C2 N10 SING Y N 6 1RS N6 C7 DOUB Y N 7 1RS C9 N10 SING Y N 8 1RS C9 C8 DOUB Y N 9 1RS N10 C11 SING N N 10 1RS C7 C8 SING Y N 11 1RS C7 N19 SING Y N 12 1RS C8 C17 SING Y N 13 1RS C11 C12 SING N N 14 1RS C11 C16 SING N N 15 1RS C12 C13 SING N N 16 1RS N19 C18 SING Y N 17 1RS C13 N14 SING N N 18 1RS C17 C18 DOUB Y N 19 1RS C16 C15 SING N N 20 1RS N14 C15 SING N N 21 1RS C2 H1 SING N N 22 1RS C5 H2 SING N N 23 1RS C11 H4 SING N N 24 1RS C12 H5 SING N N 25 1RS C12 H6 SING N N 26 1RS C13 H7 SING N N 27 1RS C13 H8 SING N N 28 1RS N14 H9 SING N N 29 1RS C15 H11 SING N N 30 1RS C15 H12 SING N N 31 1RS C16 H13 SING N N 32 1RS C16 H14 SING N N 33 1RS C17 H15 SING N N 34 1RS C18 H16 SING N N 35 1RS N19 H3 SING N N 36 # 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 1RS SMILES ACDLabs 12.01 "n4c1nccc1c2c(ncn2C3CCNCC3)c4" 1RS InChI InChI 1.03 "InChI=1S/C13H15N5/c1-4-14-5-2-9(1)18-8-17-11-7-16-13-10(12(11)18)3-6-15-13/h3,6-9,14H,1-2,4-5H2,(H,15,16)" 1RS InChIKey InChI 1.03 VTICMARMQUNXBS-UHFFFAOYSA-N 1RS SMILES_CANONICAL CACTVS 3.370 "C1CC(CCN1)n2cnc3cnc4[nH]ccc4c23" 1RS SMILES CACTVS 3.370 "C1CC(CCN1)n2cnc3cnc4[nH]ccc4c23" 1RS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c3c(cn2)ncn3C4CCNCC4" 1RS SMILES "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1c3c(cn2)ncn3C4CCNCC4" # 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 1RS "SYSTEMATIC NAME" ACDLabs 12.01 "1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1RS "Create component" 2013-05-23 RCSB 1RS "Initial release" 2013-05-29 RCSB #