data_2H8 # _chem_comp.id 2H8 _chem_comp.name "(3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H24 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-20 _chem_comp.pdbx_modified_date 2013-10-25 _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 284.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2H8 _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 4KS1 _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 2H8 CAA CAA C 0 1 N N N -26.711 -22.772 -12.143 0.100 -3.820 1.684 CAA 2H8 1 2H8 CAI CAI C 0 1 N N N -26.255 -21.600 -13.015 -1.111 -3.773 0.749 CAI 2H8 2 2H8 CAR CAR C 0 1 N N N -26.692 -20.199 -12.412 -0.918 -2.655 -0.278 CAR 2H8 3 2H8 CAJ CAJ C 0 1 N N N -28.246 -20.043 -12.270 -2.067 -2.688 -1.288 CAJ 2H8 4 2H8 CAB CAB C 0 1 N N N -28.673 -18.596 -11.913 -1.814 -1.648 -2.382 CAB 2H8 5 2H8 OAM OAM O 0 1 N N N -26.069 -19.960 -11.133 -0.905 -1.392 0.388 OAM 2H8 6 2H8 CAS CAS C 0 1 N N R -24.649 -19.838 -11.111 -0.035 -0.428 -0.209 CAS 2H8 7 2H8 CAK CAK C 0 1 N N N -24.131 -20.713 -9.949 1.388 -0.626 0.316 CAK 2H8 8 2H8 CAP CAP C 0 1 N N N -22.739 -20.465 -9.644 2.256 0.527 -0.099 CAP 2H8 9 2H8 CAO CAO C 0 1 N N N -21.992 -21.534 -9.123 3.714 0.354 -0.034 CAO 2H8 10 2H8 OAG OAG O 0 1 N N N -22.468 -22.717 -9.177 4.449 1.265 -0.361 OAG 2H8 11 2H8 OAF OAF O 0 1 N N N -20.844 -21.293 -8.620 4.236 -0.815 0.388 OAF 2H8 12 2H8 CAH CAH C 0 1 N N N -22.091 -19.238 -9.954 1.786 1.683 -0.517 CAH 2H8 13 2H8 CAQ CAQ C 0 1 N N S -22.714 -18.273 -10.784 0.323 1.994 -0.641 CAQ 2H8 14 2H8 NAD NAD N 0 1 N N N -22.211 -16.914 -10.525 0.068 3.348 -0.131 NAD 2H8 15 2H8 CAT CAT C 0 1 N N R -24.279 -18.372 -10.849 -0.500 0.985 0.163 CAT 2H8 16 2H8 NAL NAL N 0 1 N N N -24.769 -17.561 -11.953 -1.920 1.138 -0.162 NAL 2H8 17 2H8 CAN CAN C 0 1 N N N -25.601 -16.507 -11.803 -2.696 1.956 0.576 CAN 2H8 18 2H8 OAE OAE O 0 1 N N N -26.037 -16.126 -10.749 -2.218 2.566 1.510 OAE 2H8 19 2H8 CAC CAC C 0 1 N N N -25.985 -15.792 -13.101 -4.157 2.114 0.242 CAC 2H8 20 2H8 H1 H1 H 0 1 N N N -26.386 -23.718 -12.600 -0.038 -4.616 2.416 H1 2H8 21 2H8 H2 H2 H 0 1 N N N -26.267 -22.678 -11.141 1.001 -4.014 1.102 H2 2H8 22 2H8 H3 H3 H 0 1 N N N -27.808 -22.762 -12.061 0.198 -2.865 2.200 H3 2H8 23 2H8 H4 H4 H 0 1 N N N -26.699 -21.709 -14.016 -1.210 -4.728 0.234 H4 2H8 24 2H8 H5 H5 H 0 1 N N N -25.158 -21.624 -13.096 -2.012 -3.579 1.331 H5 2H8 25 2H8 H6 H6 H 0 1 N N N -26.353 -19.427 -13.118 0.028 -2.801 -0.800 H6 2H8 26 2H8 H7 H7 H 0 1 N N N -28.716 -20.323 -13.224 -2.129 -3.679 -1.737 H7 2H8 27 2H8 H8 H8 H 0 1 N N N -28.596 -20.719 -11.476 -3.004 -2.460 -0.780 H8 2H8 28 2H8 H9 H9 H 0 1 N N N -29.769 -18.547 -11.827 -2.655 -1.639 -3.076 H9 2H8 29 2H8 H10 H10 H 0 1 N N N -28.217 -18.305 -10.955 -1.707 -0.662 -1.928 H10 2H8 30 2H8 H11 H11 H 0 1 N N N -28.337 -17.909 -12.703 -0.901 -1.901 -2.920 H11 2H8 31 2H8 H12 H12 H 0 1 N N N -24.201 -20.174 -12.058 -0.049 -0.545 -1.293 H12 2H8 32 2H8 H13 H13 H 0 1 N N N -24.732 -20.500 -9.052 1.367 -0.689 1.404 H13 2H8 33 2H8 H14 H14 H 0 1 N N N -24.248 -21.771 -10.225 1.798 -1.551 -0.090 H14 2H8 34 2H8 H15 H15 H 0 1 N N N -20.452 -22.105 -8.321 5.200 -0.881 0.413 H15 2H8 35 2H8 H16 H16 H 0 1 N N N -21.109 -19.038 -9.551 2.495 2.453 -0.785 H16 2H8 36 2H8 H17 H17 H 0 1 N N N -22.388 -18.508 -11.808 0.031 1.942 -1.690 H17 2H8 37 2H8 H18 H18 H 0 1 N N N -21.211 -16.928 -10.497 0.591 4.035 -0.652 H18 2H8 38 2H8 H19 H19 H 0 1 N N N -22.516 -16.301 -11.254 -0.919 3.559 -0.143 H19 2H8 39 2H8 H21 H21 H 0 1 N N N -24.709 -18.041 -9.892 -0.345 1.153 1.229 H21 2H8 40 2H8 H22 H22 H 0 1 N N N -24.472 -17.798 -12.878 -2.302 0.651 -0.909 H22 2H8 41 2H8 H23 H23 H 0 1 N N N -26.664 -14.957 -12.873 -4.737 1.370 0.788 H23 2H8 42 2H8 H24 H24 H 0 1 N N N -25.078 -15.404 -13.588 -4.489 3.113 0.525 H24 2H8 43 2H8 H25 H25 H 0 1 N N N -26.488 -16.501 -13.775 -4.302 1.973 -0.829 H25 2H8 44 # 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 2H8 CAC CAN SING N N 1 2H8 CAI CAR SING N N 2 2H8 CAI CAA SING N N 3 2H8 CAR CAJ SING N N 4 2H8 CAR OAM SING N N 5 2H8 CAJ CAB SING N N 6 2H8 NAL CAN SING N N 7 2H8 NAL CAT SING N N 8 2H8 CAN OAE DOUB N N 9 2H8 OAM CAS SING N N 10 2H8 CAS CAT SING N N 11 2H8 CAS CAK SING N N 12 2H8 CAT CAQ SING N N 13 2H8 CAQ NAD SING N N 14 2H8 CAQ CAH SING N N 15 2H8 CAH CAP DOUB N N 16 2H8 CAK CAP SING N N 17 2H8 CAP CAO SING N N 18 2H8 OAG CAO DOUB N N 19 2H8 CAO OAF SING N N 20 2H8 CAA H1 SING N N 21 2H8 CAA H2 SING N N 22 2H8 CAA H3 SING N N 23 2H8 CAI H4 SING N N 24 2H8 CAI H5 SING N N 25 2H8 CAR H6 SING N N 26 2H8 CAJ H7 SING N N 27 2H8 CAJ H8 SING N N 28 2H8 CAB H9 SING N N 29 2H8 CAB H10 SING N N 30 2H8 CAB H11 SING N N 31 2H8 CAS H12 SING N N 32 2H8 CAK H13 SING N N 33 2H8 CAK H14 SING N N 34 2H8 OAF H15 SING N N 35 2H8 CAH H16 SING N N 36 2H8 CAQ H17 SING N N 37 2H8 NAD H18 SING N N 38 2H8 NAD H19 SING N N 39 2H8 CAT H21 SING N N 40 2H8 NAL H22 SING N N 41 2H8 CAC H23 SING N N 42 2H8 CAC H24 SING N N 43 2H8 CAC H25 SING N N 44 # 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 2H8 SMILES ACDLabs 12.01 "O=C(O)C1=CC(N)C(NC(=O)C)C(OC(CC)CC)C1" 2H8 InChI InChI 1.03 "InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6,10-13H,4-5,7,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1" 2H8 InChIKey InChI 1.03 OTOZLTSLQBBOIB-YNEHKIRRSA-N 2H8 SMILES_CANONICAL CACTVS 3.385 "CCC(CC)O[C@@H]1CC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O" 2H8 SMILES CACTVS 3.385 "CCC(CC)O[CH]1CC(=C[CH](N)[CH]1NC(C)=O)C(O)=O" 2H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O" 2H8 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)OC1CC(=CC(C1NC(=O)C)N)C(=O)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 2H8 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid" 2H8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4R,5R)-4-acetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic 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 2H8 "Create component" 2013-10-20 RCSB 2H8 "Initial release" 2013-10-30 RCSB #