data_6C4 # _chem_comp.id 6C4 _chem_comp.name "N-(cyclopentylmethyl)cyclopentanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N 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 195.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C4 _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 5IOZ _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 6C4 C2 C1 C 0 1 N N N 28.801 15.652 -1.870 2.305 -0.275 -0.601 C2 6C4 1 6C4 C4 C2 C 0 1 N N N 30.880 16.617 -2.686 4.231 -1.218 0.561 C4 6C4 2 6C4 C5 C3 C 0 1 N N N 28.345 14.281 -1.477 1.086 0.532 -0.238 C5 6C4 3 6C4 C6 C4 C 0 1 N N N 27.316 12.183 -2.148 -1.273 0.697 0.352 C6 6C4 4 6C4 C7 C5 C 0 1 N N N 27.802 10.979 -2.906 -2.461 -0.243 0.567 C7 6C4 5 6C4 C9 C6 C 0 1 N N N 28.450 9.839 -4.836 -4.405 -0.981 -0.708 C9 6C4 6 6C4 C11 C7 C 0 1 N N N 26.905 9.734 -2.945 -3.686 0.558 1.043 C11 6C4 7 6C4 O O1 O 0 1 N N N 28.245 13.906 -0.285 1.160 1.740 -0.159 O 6C4 8 6C4 C1 C8 C 0 1 N N N 29.448 16.354 -0.684 3.509 0.658 -0.821 C1 6C4 9 6C4 C3 C9 C 0 1 N N N 29.886 15.478 -2.953 2.682 -1.215 0.562 C3 6C4 10 6C4 C C10 C 0 1 N N N 30.436 17.270 -1.370 4.576 0.252 0.217 C 6C4 11 6C4 N N1 N 0 1 N N N 28.035 13.453 -2.482 -0.087 -0.088 -0.001 N 6C4 12 6C4 C10 C11 C 0 1 N N N 27.467 8.933 -4.111 -4.786 0.353 -0.019 C10 6C4 13 6C4 C8 C12 C 0 1 N N N 28.221 11.249 -4.348 -2.858 -0.906 -0.767 C8 6C4 14 6C4 H1 H1 H 0 1 N N N 27.963 16.248 -2.262 2.113 -0.856 -1.504 H1 6C4 15 6C4 H2 H2 H 0 1 N N N 31.901 16.218 -2.589 4.618 -1.485 1.545 H2 6C4 16 6C4 H3 H3 H 0 1 N N N 30.849 17.350 -3.505 4.619 -1.894 -0.201 H3 6C4 17 6C4 H4 H4 H 0 1 N N N 26.248 12.323 -2.371 -1.501 1.393 -0.455 H4 6C4 18 6C4 H5 H5 H 0 1 N N N 27.443 11.988 -1.073 -1.080 1.255 1.269 H5 6C4 19 6C4 H6 H6 H 0 1 N N N 28.720 10.658 -2.392 -2.205 -1.006 1.302 H6 6C4 20 6C4 H7 H7 H 0 1 N N N 28.278 9.786 -5.921 -4.728 -1.831 -0.107 H7 6C4 21 6C4 H8 H8 H 0 1 N N N 29.481 9.528 -4.612 -4.828 -1.032 -1.711 H8 6C4 22 6C4 H9 H9 H 0 1 N N N 25.856 10.010 -3.126 -4.025 0.182 2.009 H9 6C4 23 6C4 H10 H10 H 0 1 N N N 26.978 9.166 -2.006 -3.434 1.615 1.122 H10 6C4 24 6C4 H11 H11 H 0 1 N N N 28.708 16.925 -0.104 3.901 0.529 -1.830 H11 6C4 25 6C4 H12 H12 H 0 1 N N N 29.958 15.637 -0.023 3.211 1.694 -0.666 H12 6C4 26 6C4 H13 H13 H 0 1 N N N 29.450 15.570 -3.959 2.302 -0.825 1.507 H13 6C4 27 6C4 H14 H14 H 0 1 N N N 30.380 14.500 -2.855 2.299 -2.219 0.382 H14 6C4 28 6C4 H15 H15 H 0 1 N N N 31.310 17.425 -0.720 4.501 0.879 1.105 H15 6C4 29 6C4 H16 H16 H 0 1 N N N 29.959 18.239 -1.580 5.574 0.319 -0.216 H16 6C4 30 6C4 H17 H17 H 0 1 N N N 28.276 13.676 -3.427 -0.147 -1.054 -0.064 H17 6C4 31 6C4 H18 H18 H 0 1 N N N 26.655 8.634 -4.791 -4.777 1.171 -0.739 H18 6C4 32 6C4 H19 H19 H 0 1 N N N 27.983 8.035 -3.740 -5.764 0.272 0.455 H19 6C4 33 6C4 H20 H20 H 0 1 N N N 29.141 11.850 -4.398 -2.538 -0.292 -1.609 H20 6C4 34 6C4 H21 H21 H 0 1 N N N 27.423 11.751 -4.916 -2.431 -1.906 -0.839 H21 6C4 35 # 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 6C4 C9 C8 SING N N 1 6C4 C9 C10 SING N N 2 6C4 C8 C7 SING N N 3 6C4 C10 C11 SING N N 4 6C4 C3 C4 SING N N 5 6C4 C3 C2 SING N N 6 6C4 C11 C7 SING N N 7 6C4 C7 C6 SING N N 8 6C4 C4 C SING N N 9 6C4 N C6 SING N N 10 6C4 N C5 SING N N 11 6C4 C2 C5 SING N N 12 6C4 C2 C1 SING N N 13 6C4 C5 O DOUB N N 14 6C4 C C1 SING N N 15 6C4 C2 H1 SING N N 16 6C4 C4 H2 SING N N 17 6C4 C4 H3 SING N N 18 6C4 C6 H4 SING N N 19 6C4 C6 H5 SING N N 20 6C4 C7 H6 SING N N 21 6C4 C9 H7 SING N N 22 6C4 C9 H8 SING N N 23 6C4 C11 H9 SING N N 24 6C4 C11 H10 SING N N 25 6C4 C1 H11 SING N N 26 6C4 C1 H12 SING N N 27 6C4 C3 H13 SING N N 28 6C4 C3 H14 SING N N 29 6C4 C H15 SING N N 30 6C4 C H16 SING N N 31 6C4 N H17 SING N N 32 6C4 C10 H18 SING N N 33 6C4 C10 H19 SING N N 34 6C4 C8 H20 SING N N 35 6C4 C8 H21 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 6C4 SMILES ACDLabs 12.01 "C2(C(=O)NCC1CCCC1)CCCC2" 6C4 InChI InChI 1.03 "InChI=1S/C12H21NO/c14-12(11-7-3-4-8-11)13-9-10-5-1-2-6-10/h10-11H,1-9H2,(H,13,14)" 6C4 InChIKey InChI 1.03 XMMIVGOEEFBRNJ-UHFFFAOYSA-N 6C4 SMILES_CANONICAL CACTVS 3.385 "O=C(NCC1CCCC1)C2CCCC2" 6C4 SMILES CACTVS 3.385 "O=C(NCC1CCCC1)C2CCCC2" 6C4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CNC(=O)C2CCCC2" 6C4 SMILES "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CNC(=O)C2CCCC2" # 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 6C4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(cyclopentylmethyl)cyclopentanecarboxamide" 6C4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(cyclopentylmethyl)cyclopentanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6C4 "Create component" 2016-03-09 EBI 6C4 "Initial release" 2017-03-29 RCSB #