data_6C5 # _chem_comp.id 6C5 _chem_comp.name "N-(cyclopentylmethyl)pyrrolidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _chem_comp.pdbx_modified_date 2017-03-24 _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 196.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C5 _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 5IOY _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 6C5 C1 C1 C 0 1 N N N 15.486 28.965 0.460 -3.621 0.683 -0.395 C1 6C5 1 6C5 C2 C2 C 0 1 N N N 14.881 29.111 2.892 -2.426 -1.299 0.212 C2 6C5 2 6C5 C3 C3 C 0 1 N N N 16.287 29.713 2.712 -3.929 -1.640 0.136 C3 6C5 3 6C5 C4 C4 C 0 1 N N N 13.453 27.865 1.332 -1.128 0.820 -0.123 C4 6C5 4 6C5 C5 C5 C 0 1 N N N 11.441 26.817 2.147 1.291 0.947 0.142 C5 6C5 5 6C5 C6 C6 C 0 1 N N N 10.218 27.343 2.864 2.448 0.012 0.502 C6 6C5 6 6C5 C7 C7 C 0 1 N N N 8.997 26.436 2.827 2.703 -0.999 -0.643 C7 6C5 7 6C5 N1 N1 N 0 1 N N N 12.664 27.558 2.353 0.033 0.197 0.164 N1 6C5 8 6C5 C8 C8 C 0 1 N N N 8.242 26.680 4.130 4.180 -1.406 -0.417 C8 6C5 9 6C5 C9 C9 C 0 1 N N N 8.937 27.737 4.870 4.869 -0.098 0.024 C9 6C5 10 6C5 C10 C10 C 0 1 N N N 10.329 27.947 4.269 3.768 0.803 0.608 C10 6C5 11 6C5 O O1 O 0 1 N N N 13.079 27.606 0.115 -1.130 2.003 -0.400 O 6C5 12 6C5 N N2 N 0 1 N N N 14.609 28.531 1.580 -2.286 0.130 -0.103 N 6C5 13 6C5 C C11 C 0 1 N N N 16.491 29.835 1.186 -4.609 -0.260 0.336 C 6C5 14 6C5 H1 H1 H 0 1 N N N 14.924 29.540 -0.291 -3.704 1.697 -0.005 H1 6C5 15 6C5 H2 H2 H 0 1 N N N 15.973 28.106 -0.025 -3.809 0.671 -1.469 H2 6C5 16 6C5 H3 H3 H 0 1 N N N 14.145 29.890 3.142 -2.052 -1.496 1.217 H3 6C5 17 6C5 H4 H4 H 0 1 N N N 14.878 28.339 3.675 -1.873 -1.898 -0.512 H4 6C5 18 6C5 H5 H5 H 0 1 N N N 17.048 29.050 3.150 -4.181 -2.056 -0.839 H5 6C5 19 6C5 H6 H6 H 0 1 N N N 16.345 30.703 3.188 -4.209 -2.330 0.932 H6 6C5 20 6C5 H7 H7 H 0 1 N N N 11.225 26.818 1.068 1.242 1.760 0.867 H7 6C5 21 6C5 H8 H8 H 0 1 N N N 11.612 25.785 2.486 1.452 1.358 -0.854 H8 6C5 22 6C5 H9 H9 H 0 1 N N N 9.913 28.201 2.247 2.239 -0.510 1.436 H9 6C5 23 6C5 H10 H10 H 0 1 N N N 8.361 26.688 1.966 2.045 -1.864 -0.548 H10 6C5 24 6C5 H11 H11 H 0 1 N N N 9.307 25.383 2.758 2.578 -0.523 -1.615 H11 6C5 25 6C5 H12 H12 H 0 1 N N N 12.919 27.843 3.277 0.035 -0.748 0.385 H12 6C5 26 6C5 H13 H13 H 0 1 N N N 7.211 26.995 3.910 4.253 -2.159 0.368 H13 6C5 27 6C5 H14 H14 H 0 1 N N N 8.223 25.757 4.728 4.620 -1.776 -1.343 H14 6C5 28 6C5 H15 H15 H 0 1 N N N 8.362 28.672 4.801 5.621 -0.311 0.785 H15 6C5 29 6C5 H16 H16 H 0 1 N N N 9.033 27.443 5.926 5.334 0.387 -0.834 H16 6C5 30 6C5 H17 H17 H 0 1 N N N 11.094 27.423 4.861 3.697 1.727 0.033 H17 6C5 31 6C5 H18 H18 H 0 1 N N N 10.575 29.018 4.217 3.985 1.029 1.653 H18 6C5 32 6C5 H19 H19 H 0 1 N N N 17.509 29.510 0.927 -4.678 -0.008 1.395 H19 6C5 33 6C5 H20 H20 H 0 1 N N N 16.353 30.883 0.882 -5.592 -0.236 -0.134 H20 6C5 34 # 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 6C5 O C4 DOUB N N 1 6C5 C1 C SING N N 2 6C5 C1 N SING N N 3 6C5 C C3 SING N N 4 6C5 C4 N SING N N 5 6C5 C4 N1 SING N N 6 6C5 N C2 SING N N 7 6C5 C5 N1 SING N N 8 6C5 C5 C6 SING N N 9 6C5 C3 C2 SING N N 10 6C5 C7 C6 SING N N 11 6C5 C7 C8 SING N N 12 6C5 C6 C10 SING N N 13 6C5 C8 C9 SING N N 14 6C5 C10 C9 SING N N 15 6C5 C1 H1 SING N N 16 6C5 C1 H2 SING N N 17 6C5 C2 H3 SING N N 18 6C5 C2 H4 SING N N 19 6C5 C3 H5 SING N N 20 6C5 C3 H6 SING N N 21 6C5 C5 H7 SING N N 22 6C5 C5 H8 SING N N 23 6C5 C6 H9 SING N N 24 6C5 C7 H10 SING N N 25 6C5 C7 H11 SING N N 26 6C5 N1 H12 SING N N 27 6C5 C8 H13 SING N N 28 6C5 C8 H14 SING N N 29 6C5 C9 H15 SING N N 30 6C5 C9 H16 SING N N 31 6C5 C10 H17 SING N N 32 6C5 C10 H18 SING N N 33 6C5 C H19 SING N N 34 6C5 C H20 SING N N 35 # 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 6C5 SMILES ACDLabs 12.01 "C1CCCN1C(NCC2CCCC2)=O" 6C5 InChI InChI 1.03 "InChI=1S/C11H20N2O/c14-11(13-7-3-4-8-13)12-9-10-5-1-2-6-10/h10H,1-9H2,(H,12,14)" 6C5 InChIKey InChI 1.03 OWSBTCNFAQNXTJ-UHFFFAOYSA-N 6C5 SMILES_CANONICAL CACTVS 3.385 "O=C(NCC1CCCC1)N2CCCC2" 6C5 SMILES CACTVS 3.385 "O=C(NCC1CCCC1)N2CCCC2" 6C5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CNC(=O)N2CCCC2" 6C5 SMILES "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CNC(=O)N2CCCC2" # 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 6C5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(cyclopentylmethyl)pyrrolidine-1-carboxamide" 6C5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(cyclopentylmethyl)pyrrolidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6C5 "Create component" 2016-03-09 EBI 6C5 "Initial release" 2017-03-29 RCSB #