data_8YT # _chem_comp.id 8YT _chem_comp.name "1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-27 _chem_comp.pdbx_modified_date 2017-11-10 _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 304.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YT _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 5NIZ _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 8YT CAO C1 C 0 1 N N N -9.194 -26.249 2.366 -3.655 1.674 0.478 CAO 8YT 1 8YT CAP C2 C 0 1 N N N -7.740 -26.499 2.432 -4.517 0.468 0.866 CAP 8YT 2 8YT CAQ C3 C 0 1 N N N -7.192 -26.058 3.763 -4.707 -0.433 -0.356 CAQ 8YT 3 8YT CAT C4 C 0 1 N N N -5.683 -26.463 3.945 -5.583 -1.602 0.013 CAT 8YT 4 8YT OAU O1 O 0 1 N N N -5.267 -27.612 3.769 -6.013 -1.704 1.143 OAU 8YT 5 8YT NAV N1 N 0 1 N N N -4.864 -25.493 4.310 -5.889 -2.533 -0.912 NAV 8YT 6 8YT CAR C5 C 0 1 N N N -8.107 -26.556 4.870 -3.346 -0.946 -0.831 CAR 8YT 7 8YT CAS C6 C 0 1 N N N -9.104 -27.583 4.412 -2.470 0.244 -1.238 CAS 8YT 8 8YT NAN N2 N 0 1 N N N -9.910 -27.071 3.286 -2.401 1.187 -0.114 NAN 8YT 9 8YT CAL C7 C 0 1 N N N -11.188 -27.548 3.041 -1.210 1.598 0.365 CAL 8YT 10 8YT OAM O2 O 0 1 N N N -11.758 -28.282 3.858 -1.167 2.377 1.294 OAM 8YT 11 8YT CAK C8 C 0 1 N N N -12.080 -26.791 2.046 0.067 1.090 -0.252 CAK 8YT 12 8YT CAJ C9 C 0 1 N N N -12.738 -27.514 0.900 1.265 1.707 0.472 CAJ 8YT 13 8YT CAH C10 C 0 1 Y N N -13.994 -28.266 1.361 2.542 1.199 -0.146 CAH 8YT 14 8YT OAI O3 O 0 1 Y N N -15.038 -28.765 0.393 3.211 0.096 0.228 OAI 8YT 15 8YT CAG C11 C 0 1 Y N N -14.414 -28.636 2.586 3.202 1.770 -1.169 CAG 8YT 16 8YT CAF C12 C 0 1 Y N N -15.597 -29.290 2.432 4.338 0.967 -1.423 CAF 8YT 17 8YT CAE C13 C 0 1 Y N N -15.909 -29.358 1.125 4.302 -0.048 -0.541 CAE 8YT 18 8YT CAD C14 C 0 1 N N R -17.128 -29.921 0.507 5.313 -1.161 -0.437 CAD 8YT 19 8YT CAC C15 C 0 1 N N N -18.063 -30.868 1.208 4.983 -2.330 0.493 CAC 8YT 20 8YT CAB C16 C 0 1 N N R -17.105 -31.337 0.077 6.058 -1.317 0.889 CAB 8YT 21 8YT CAA C17 C 0 1 N N N -17.465 -31.414 -1.418 7.517 -1.775 0.830 CAA 8YT 22 8YT H1 H1 H 0 1 N N N -9.386 -25.193 2.607 -4.188 2.286 -0.249 H1 8YT 23 8YT H2 H2 H 0 1 N N N -9.547 -26.463 1.346 -3.434 2.266 1.366 H2 8YT 24 8YT H3 H3 H 0 1 N N N -7.551 -27.575 2.300 -4.022 -0.093 1.658 H3 8YT 25 8YT H4 H4 H 0 1 N N N -7.239 -25.938 1.630 -5.489 0.815 1.218 H4 8YT 26 8YT H5 H5 H 0 1 N N N -7.226 -24.959 3.784 -5.180 0.137 -1.157 H5 8YT 27 8YT H6 H6 H 0 1 N N N -3.892 -25.684 4.448 -5.545 -2.451 -1.815 H6 8YT 28 8YT H7 H7 H 0 1 N N N -5.216 -24.567 4.449 -6.453 -3.286 -0.674 H7 8YT 29 8YT H8 H8 H 0 1 N N N -7.485 -27.003 5.660 -2.862 -1.494 -0.023 H8 8YT 30 8YT H9 H9 H 0 1 N N N -8.657 -25.696 5.279 -3.484 -1.606 -1.687 H9 8YT 31 8YT H10 H10 H 0 1 N N N -9.773 -27.834 5.249 -1.467 -0.107 -1.483 H10 8YT 32 8YT H11 H11 H 0 1 N N N -8.567 -28.487 4.088 -2.906 0.738 -2.106 H11 8YT 33 8YT H12 H12 H 0 1 N N N -11.456 -26.001 1.603 0.107 0.005 -0.162 H12 8YT 34 8YT H13 H13 H 0 1 N N N -12.889 -26.333 2.634 0.097 1.369 -1.306 H13 8YT 35 8YT H14 H14 H 0 1 N N N -12.025 -28.235 0.475 1.224 2.793 0.382 H14 8YT 36 8YT H15 H15 H 0 1 N N N -13.022 -26.781 0.130 1.235 1.428 1.526 H15 8YT 37 8YT H16 H16 H 0 1 N N N -13.905 -28.448 3.520 2.918 2.669 -1.696 H16 8YT 38 8YT H17 H17 H 0 1 N N N -16.195 -29.693 3.236 5.089 1.135 -2.181 H17 8YT 39 8YT H18 H18 H 0 1 N N N -17.630 -29.244 -0.199 5.861 -1.386 -1.352 H18 8YT 40 8YT H19 H19 H 0 1 N N N -19.147 -30.812 1.031 4.035 -2.294 1.030 H19 8YT 41 8YT H20 H20 H 0 1 N N N -17.877 -31.162 2.252 5.314 -3.324 0.190 H20 8YT 42 8YT H21 H21 H 0 1 N N N -16.247 -31.946 0.399 5.818 -0.614 1.687 H21 8YT 43 8YT H22 H22 H 0 1 N N N -17.450 -32.464 -1.746 8.101 -1.057 0.254 H22 8YT 44 8YT H23 H23 H 0 1 N N N -18.470 -30.995 -1.575 7.918 -1.842 1.842 H23 8YT 45 8YT H24 H24 H 0 1 N N N -16.732 -30.837 -2.002 7.571 -2.753 0.353 H24 8YT 46 # 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 8YT CAA CAB SING N N 1 8YT CAB CAD SING N N 2 8YT CAB CAC SING N N 3 8YT OAI CAE SING Y N 4 8YT OAI CAH SING Y N 5 8YT CAD CAE SING N N 6 8YT CAD CAC SING N N 7 8YT CAJ CAH SING N N 8 8YT CAJ CAK SING N N 9 8YT CAE CAF DOUB Y N 10 8YT CAH CAG DOUB Y N 11 8YT CAK CAL SING N N 12 8YT CAO CAP SING N N 13 8YT CAO NAN SING N N 14 8YT CAF CAG SING Y N 15 8YT CAP CAQ SING N N 16 8YT CAL NAN SING N N 17 8YT CAL OAM DOUB N N 18 8YT NAN CAS SING N N 19 8YT CAQ CAT SING N N 20 8YT CAQ CAR SING N N 21 8YT OAU CAT DOUB N N 22 8YT CAT NAV SING N N 23 8YT CAS CAR SING N N 24 8YT CAO H1 SING N N 25 8YT CAO H2 SING N N 26 8YT CAP H3 SING N N 27 8YT CAP H4 SING N N 28 8YT CAQ H5 SING N N 29 8YT NAV H6 SING N N 30 8YT NAV H7 SING N N 31 8YT CAR H8 SING N N 32 8YT CAR H9 SING N N 33 8YT CAS H10 SING N N 34 8YT CAS H11 SING N N 35 8YT CAK H12 SING N N 36 8YT CAK H13 SING N N 37 8YT CAJ H14 SING N N 38 8YT CAJ H15 SING N N 39 8YT CAG H16 SING N N 40 8YT CAF H17 SING N N 41 8YT CAD H18 SING N N 42 8YT CAC H19 SING N N 43 8YT CAC H20 SING N N 44 8YT CAB H21 SING N N 45 8YT CAA H22 SING N N 46 8YT CAA H23 SING N N 47 8YT CAA H24 SING N N 48 # 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 8YT InChI InChI 1.03 "InChI=1S/C17H24N2O3/c1-11-10-14(11)15-4-2-13(22-15)3-5-16(20)19-8-6-12(7-9-19)17(18)21/h2,4,11-12,14H,3,5-10H2,1H3,(H2,18,21)/t11-,14-/m1/s1" 8YT InChIKey InChI 1.03 KDDWUCROKBAIBA-BXUZGUMPSA-N 8YT SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@H]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2" 8YT SMILES CACTVS 3.385 "C[CH]1C[CH]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2" 8YT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C[C@H]1c2ccc(o2)CCC(=O)N3CCC(CC3)C(=O)N" 8YT SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC1c2ccc(o2)CCC(=O)N3CCC(CC3)C(=O)N" # 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 8YT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-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 8YT "Create component" 2017-03-27 EBI 8YT "Initial release" 2017-11-15 RCSB #