data_C0D # _chem_comp.id C0D _chem_comp.name "(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H28 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-06 _chem_comp.pdbx_modified_date 2018-09-07 _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 272.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0D _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 6AWI _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 C0D CAP C1 C 0 1 N N N -1.233 0.485 15.958 6.262 1.511 -0.187 CAP C0D 1 C0D CAW C2 C 0 1 N N N -0.398 0.391 14.658 4.876 0.995 0.206 CAW C0D 2 C0D CAB C3 C 0 1 N N N -0.098 1.849 14.129 4.899 0.531 1.664 CAB C0D 3 C0D CAC C4 C 0 1 N N N -1.228 -0.364 13.578 3.849 2.118 0.045 CAC C0D 4 C0D CAV C5 C 0 1 N N R 0.944 -0.416 14.899 4.494 -0.179 -0.697 CAV C0D 5 C0D OAG O1 O 0 1 N N N 0.654 -1.658 15.525 5.517 -1.176 -0.642 OAG C0D 6 C0D CAU C6 C 0 1 N N N 1.725 -0.629 13.619 3.190 -0.771 -0.226 CAU C0D 7 C0D OAE O2 O 0 1 N N N 2.132 0.358 13.000 3.180 -1.845 0.337 OAE C0D 8 C0D NAR N1 N 0 1 N N N 1.765 -1.895 13.139 2.035 -0.107 -0.431 NAR C0D 9 C0D CAN C7 C 0 1 N N N 2.503 -2.266 11.936 0.759 -0.729 -0.071 CAN C0D 10 C0D CAO C8 C 0 1 N N N 1.706 -1.954 10.654 -0.387 0.229 -0.403 CAO C0D 11 C0D CAT C9 C 0 1 N N N 2.619 -2.029 9.448 -1.700 -0.411 -0.033 CAT C0D 12 C0D OAD O3 O 0 1 N N N 3.206 -1.035 9.002 -1.718 -1.523 0.449 OAD C0D 13 C0D NAQ N2 N 0 1 N N N 2.716 -3.241 8.878 -2.855 0.254 -0.238 NAQ C0D 14 C0D CAM C10 C 0 1 N N N 3.661 -3.484 7.776 -4.131 -0.368 0.122 CAM C0D 15 C0D CAL C11 C 0 1 N N N 3.767 -4.963 7.485 -5.277 0.590 -0.211 CAL C0D 16 C0D CAK C12 C 0 1 N N N 2.711 -5.158 6.412 -6.610 -0.060 0.166 CAK C0D 17 C0D CAJ C13 C 0 1 N N N 3.107 -6.254 5.559 -7.756 0.898 -0.167 CAJ C0D 18 C0D CAA C14 C 0 1 N N N 1.842 -6.829 4.931 -9.090 0.248 0.209 CAA C0D 19 C0D H1 H1 H 0 1 N N N -0.655 1.017 16.728 6.245 1.841 -1.225 H1 C0D 20 C0D H2 H2 H 0 1 N N N -2.165 1.032 15.756 6.534 2.347 0.457 H2 C0D 21 C0D H3 H3 H 0 1 N N N -1.472 -0.528 16.314 6.993 0.711 -0.072 H3 C0D 22 C0D H4 H4 H 0 1 N N N 0.489 2.399 14.880 5.630 -0.269 1.779 H4 C0D 23 C0D H5 H5 H 0 1 N N N 0.473 1.788 13.191 5.172 1.367 2.307 H5 C0D 24 C0D H6 H6 H 0 1 N N N -1.047 2.376 13.948 3.912 0.164 1.944 H6 C0D 25 C0D H7 H7 H 0 1 N N N -1.447 -1.383 13.929 2.888 1.791 0.442 H7 C0D 26 C0D H8 H8 H 0 1 N N N -2.171 0.173 13.399 4.187 3.000 0.589 H8 C0D 27 C0D H9 H9 H 0 1 N N N -0.652 -0.415 12.642 3.742 2.363 -1.012 H9 C0D 28 C0D H10 H10 H 0 1 N N N 1.566 0.189 15.575 4.384 0.172 -1.723 H10 C0D 29 C0D H11 H11 H 0 1 N N N 0.165 -1.504 16.325 5.669 -1.534 0.243 H11 C0D 30 C0D H12 H12 H 0 1 N N N 1.266 -2.608 13.632 2.050 0.783 -0.817 H12 C0D 31 C0D H13 H13 H 0 1 N N N 2.717 -3.345 11.968 0.634 -1.654 -0.634 H13 C0D 32 C0D H14 H14 H 0 1 N N N 3.449 -1.705 11.912 0.750 -0.949 0.996 H14 C0D 33 C0D H15 H15 H 0 1 N N N 1.280 -0.942 10.727 -0.262 1.154 0.159 H15 C0D 34 C0D H16 H16 H 0 1 N N N 0.893 -2.687 10.542 -0.378 0.449 -1.471 H16 C0D 35 C0D H17 H17 H 0 1 N N N 2.139 -3.988 9.207 -2.841 1.143 -0.624 H17 C0D 36 C0D H18 H18 H 0 1 N N N 4.652 -3.099 8.058 -4.256 -1.293 -0.441 H18 C0D 37 C0D H19 H19 H 0 1 N N N 3.307 -2.962 6.874 -4.140 -0.589 1.189 H19 C0D 38 C0D H20 H20 H 0 1 N N N 3.541 -5.562 8.379 -5.152 1.515 0.352 H20 C0D 39 C0D H21 H21 H 0 1 N N N 4.768 -5.225 7.111 -5.269 0.810 -1.278 H21 C0D 40 C0D H22 H22 H 0 1 N N N 2.618 -4.239 5.814 -6.735 -0.985 -0.397 H22 C0D 41 C0D H23 H23 H 0 1 N N N 1.744 -5.388 6.883 -6.619 -0.280 1.233 H23 C0D 42 C0D H24 H24 H 0 1 N N N 3.616 -7.027 6.153 -7.631 1.823 0.396 H24 C0D 43 C0D H25 H25 H 0 1 N N N 3.785 -5.891 4.772 -7.748 1.118 -1.235 H25 C0D 44 C0D H26 H26 H 0 1 N N N 2.108 -7.669 4.273 -9.906 0.931 -0.028 H26 C0D 45 C0D H27 H27 H 0 1 N N N 1.168 -7.184 5.724 -9.215 -0.677 -0.354 H27 C0D 46 C0D H28 H28 H 0 1 N N N 1.337 -6.048 4.343 -9.098 0.028 1.276 H28 C0D 47 # 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 C0D CAA CAJ SING N N 1 C0D CAJ CAK SING N N 2 C0D CAK CAL SING N N 3 C0D CAL CAM SING N N 4 C0D CAM NAQ SING N N 5 C0D NAQ CAT SING N N 6 C0D OAD CAT DOUB N N 7 C0D CAT CAO SING N N 8 C0D CAO CAN SING N N 9 C0D CAN NAR SING N N 10 C0D OAE CAU DOUB N N 11 C0D NAR CAU SING N N 12 C0D CAC CAW SING N N 13 C0D CAU CAV SING N N 14 C0D CAB CAW SING N N 15 C0D CAW CAV SING N N 16 C0D CAW CAP SING N N 17 C0D CAV OAG SING N N 18 C0D CAP H1 SING N N 19 C0D CAP H2 SING N N 20 C0D CAP H3 SING N N 21 C0D CAB H4 SING N N 22 C0D CAB H5 SING N N 23 C0D CAB H6 SING N N 24 C0D CAC H7 SING N N 25 C0D CAC H8 SING N N 26 C0D CAC H9 SING N N 27 C0D CAV H10 SING N N 28 C0D OAG H11 SING N N 29 C0D NAR H12 SING N N 30 C0D CAN H13 SING N N 31 C0D CAN H14 SING N N 32 C0D CAO H15 SING N N 33 C0D CAO H16 SING N N 34 C0D NAQ H17 SING N N 35 C0D CAM H18 SING N N 36 C0D CAM H19 SING N N 37 C0D CAL H20 SING N N 38 C0D CAL H21 SING N N 39 C0D CAK H22 SING N N 40 C0D CAK H23 SING N N 41 C0D CAJ H24 SING N N 42 C0D CAJ H25 SING N N 43 C0D CAA H26 SING N N 44 C0D CAA H27 SING N N 45 C0D CAA H28 SING N N 46 # 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 C0D SMILES ACDLabs 12.01 "CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C" C0D InChI InChI 1.03 "InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1" C0D InChIKey InChI 1.03 ZNKPIBQTIYRSDI-LBPRGKRZSA-N C0D SMILES_CANONICAL CACTVS 3.385 "CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C" C0D SMILES CACTVS 3.385 "CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C" C0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C)O" C0D SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCNC(=O)CCNC(=O)C(C(C)(C)C)O" # 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 C0D "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide" C0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-(pentylamino)propyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C0D "Create component" 2017-09-06 RCSB C0D "Initial release" 2018-09-12 RCSB #