data_NC4 # _chem_comp.id NC4 _chem_comp.name "4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 228.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NC4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NC4 C1 C1 C 0 1 N N N -17.701 -7.418 63.141 -2.991 0.166 0.223 C1 NC4 1 NC4 N2 N2 N 0 1 N N N -18.187 -7.835 64.457 -1.640 0.645 -0.076 N2 NC4 2 NC4 C3 C3 C 0 1 N N N -17.879 -9.021 65.032 -0.570 -0.108 0.249 C3 NC4 3 NC4 N4 N4 N 0 1 N N N -18.415 -9.221 66.273 0.673 0.334 -0.025 N4 NC4 4 NC4 C5 C5 C 0 1 N N N -18.165 -10.417 67.076 1.836 -0.485 0.328 C5 NC4 5 NC4 C6 C6 C 0 1 N N N -17.869 -9.956 68.511 3.116 0.241 -0.089 C6 NC4 6 NC4 C7 C7 C 0 1 N N N -17.276 -11.083 69.380 4.330 -0.614 0.280 C7 NC4 7 NC4 C8 C8 C 0 1 N N N -16.982 -10.625 70.805 5.592 0.101 -0.132 C8 NC4 8 NC4 O9 O9 O 0 1 N N N -16.463 -11.623 71.549 6.788 -0.465 0.095 O9 NC4 9 NC4 O10 O10 O 0 1 N N N -17.170 -9.822 64.491 -0.727 -1.185 0.791 O10 NC4 10 NC4 O11 O11 O 0 1 N N N -17.166 -9.522 71.272 5.526 1.183 -0.665 O11 NC4 11 NC4 C12 C12 C 0 1 N N N -18.669 -6.428 62.462 -3.939 1.360 0.355 C12 NC4 12 NC4 C13 C13 C 0 1 N N N -18.133 -6.021 61.074 -5.351 0.859 0.667 C13 NC4 13 NC4 C14 C14 C 0 1 N N N -16.730 -5.378 61.191 -5.831 -0.051 -0.466 C14 NC4 14 NC4 C15 C15 C 0 1 N N N -15.713 -6.299 61.907 -4.883 -1.245 -0.598 C15 NC4 15 NC4 C16 C16 C 0 1 N N N -16.292 -6.768 63.287 -3.472 -0.744 -0.910 C16 NC4 16 NC4 H1 H1 H 0 1 N N N -17.637 -8.312 62.503 -2.980 -0.394 1.158 H1 NC4 17 NC4 HN2 HN2 H 0 1 N N N -18.781 -7.207 64.960 -1.515 1.505 -0.507 HN2 NC4 18 NC4 HN4 HN4 H 0 1 N N N -19.010 -8.512 66.652 0.798 1.193 -0.457 HN4 NC4 19 NC4 H51 1H5 H 0 1 N N N -17.315 -10.985 66.669 1.776 -1.443 -0.188 H51 NC4 20 NC4 H52 2H5 H 0 1 N N N -19.048 -11.073 67.063 1.848 -0.653 1.405 H52 NC4 21 NC4 H61 1H6 H 0 1 N N N -18.820 -9.644 68.967 3.176 1.199 0.427 H61 NC4 22 NC4 H62 2H6 H 0 1 N N N -17.145 -9.129 68.470 3.104 0.409 -1.166 H62 NC4 23 NC4 H71 1H7 H 0 1 N N N -16.325 -11.396 68.924 4.271 -1.572 -0.237 H71 NC4 24 NC4 H72 2H7 H 0 1 N N N -18.000 -11.910 69.421 4.342 -0.782 1.357 H72 NC4 25 NC4 HO9 HO9 H 0 1 N N N -16.291 -11.307 72.428 7.597 -0.006 -0.169 HO9 NC4 26 NC4 H121 1H12 H 0 0 N N N -18.759 -5.529 63.089 -3.597 2.008 1.162 H121 NC4 27 NC4 H122 2H12 H 0 0 N N N -19.652 -6.907 62.344 -3.950 1.919 -0.581 H122 NC4 28 NC4 H131 1H13 H 0 0 N N N -18.822 -5.286 60.632 -5.339 0.299 1.602 H131 NC4 29 NC4 H132 2H13 H 0 0 N N N -18.065 -6.917 60.440 -6.025 1.710 0.761 H132 NC4 30 NC4 H141 1H14 H 0 0 N N N -16.830 -4.460 61.789 -6.836 -0.408 -0.244 H141 NC4 31 NC4 H142 2H14 H 0 0 N N N -16.357 -5.169 60.177 -5.842 0.509 -1.401 H142 NC4 32 NC4 H151 1H15 H 0 0 N N N -14.780 -5.743 62.077 -4.872 -1.804 0.338 H151 NC4 33 NC4 H152 2H15 H 0 0 N N N -15.515 -7.179 61.278 -5.226 -1.893 -1.404 H152 NC4 34 NC4 H161 1H16 H 0 0 N N N -15.610 -7.524 63.703 -3.483 -0.184 -1.845 H161 NC4 35 NC4 H162 2H16 H 0 0 N N N -16.376 -5.893 63.948 -2.797 -1.595 -1.003 H162 NC4 36 # # 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 NC4 C1 N2 SING N N 1 NC4 C1 C12 SING N N 2 NC4 C1 C16 SING N N 3 NC4 C1 H1 SING N N 4 NC4 N2 C3 SING N N 5 NC4 N2 HN2 SING N N 6 NC4 C3 N4 SING N N 7 NC4 C3 O10 DOUB N N 8 NC4 N4 C5 SING N N 9 NC4 N4 HN4 SING N N 10 NC4 C5 C6 SING N N 11 NC4 C5 H51 SING N N 12 NC4 C5 H52 SING N N 13 NC4 C6 C7 SING N N 14 NC4 C6 H61 SING N N 15 NC4 C6 H62 SING N N 16 NC4 C7 C8 SING N N 17 NC4 C7 H71 SING N N 18 NC4 C7 H72 SING N N 19 NC4 C8 O9 SING N N 20 NC4 C8 O11 DOUB N N 21 NC4 O9 HO9 SING N N 22 NC4 C12 C13 SING N N 23 NC4 C12 H121 SING N N 24 NC4 C12 H122 SING N N 25 NC4 C13 C14 SING N N 26 NC4 C13 H131 SING N N 27 NC4 C13 H132 SING N N 28 NC4 C14 C15 SING N N 29 NC4 C14 H141 SING N N 30 NC4 C14 H142 SING N N 31 NC4 C15 C16 SING N N 32 NC4 C15 H151 SING N N 33 NC4 C15 H152 SING N N 34 NC4 C16 H161 SING N N 35 NC4 C16 H162 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 NC4 SMILES ACDLabs 10.04 "O=C(NC1CCCCC1)NCCCC(=O)O" NC4 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCNC(=O)NC1CCCCC1" NC4 SMILES CACTVS 3.341 "OC(=O)CCCNC(=O)NC1CCCCC1" NC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)NC(=O)NCCCC(=O)O" NC4 SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)NC(=O)NCCCC(=O)O" NC4 InChI InChI 1.03 "InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)" NC4 InChIKey InChI 1.03 WSVFRGGLURJIMG-UHFFFAOYSA-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 NC4 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(cyclohexylcarbamoyl)amino]butanoic acid" NC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(cyclohexylcarbamoylamino)butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NC4 "Create component" 2005-04-21 RCSB NC4 "Modify descriptor" 2011-06-04 RCSB NC4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NC4 _pdbx_chem_comp_synonyms.name "4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##