data_HJA # _chem_comp.id HJA _chem_comp.name "(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H26 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2018-09-21 _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 302.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJA _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 6DY2 _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 HJA N01 N1 N 0 1 N N N 120.241 69.931 105.512 4.933 2.853 -0.315 N01 HJA 1 HJA C02 C1 C 0 1 N N N 120.698 70.768 104.422 5.486 1.541 0.046 C02 HJA 2 HJA C03 C2 C 0 1 N N S 119.623 71.749 103.965 4.464 0.450 -0.278 C03 HJA 3 HJA N04 N2 N 0 1 N N N 120.212 72.523 102.879 3.197 0.754 0.391 N04 HJA 4 HJA C05 C3 C 0 1 N N N 119.794 73.913 102.645 2.040 0.271 -0.105 C05 HJA 5 HJA O06 O1 O 0 1 N N N 118.721 74.137 102.200 2.048 -0.415 -1.107 O06 HJA 6 HJA O07 O2 O 0 1 N N N 120.668 74.978 102.970 0.875 0.550 0.510 O07 HJA 7 HJA C08 C4 C 0 1 N N N 121.751 74.572 103.786 -0.331 -0.002 -0.079 C08 HJA 8 HJA C09 C5 C 0 1 N N N 122.140 75.809 104.624 -1.544 0.419 0.752 C09 HJA 9 HJA C18 C6 C 0 1 N N N 119.187 72.647 105.123 4.980 -0.881 0.204 C18 HJA 10 HJA O20 O3 O 0 1 N N N 118.809 72.092 106.088 4.351 -1.514 1.026 O20 HJA 11 HJA C10 C7 C 0 1 N N N 123.522 76.375 104.234 -2.815 -0.164 0.130 C10 HJA 12 HJA C11 C8 C 0 1 N N N 124.336 76.670 105.519 -4.029 0.257 0.961 C11 HJA 13 HJA C12 C9 C 0 1 N N N 125.562 77.553 105.227 -5.300 -0.325 0.340 C12 HJA 14 HJA C13 C10 C 0 1 N N N 125.739 78.474 106.419 -6.497 -0.009 1.238 C13 HJA 15 HJA C14 C11 C 0 1 N N N 127.045 79.262 106.421 -7.768 -0.592 0.616 C14 HJA 16 HJA C15 C12 C 0 1 N N N 128.288 78.478 106.008 -7.990 0.026 -0.766 C15 HJA 17 HJA C16 C13 C 0 1 N N N 128.094 77.367 104.977 -6.792 -0.290 -1.664 C16 HJA 18 HJA C17 C14 C 0 1 N N N 126.754 76.642 104.980 -5.521 0.293 -1.042 C17 HJA 19 HJA H012 H1 H 0 0 N N N 120.972 69.304 105.781 4.052 3.014 0.150 H012 HJA 20 HJA H1 H2 H 0 1 N N N 119.991 70.506 106.291 5.590 3.592 -0.110 H1 HJA 21 HJA H021 H4 H 0 0 N N N 120.976 70.126 103.574 6.399 1.364 -0.522 H021 HJA 22 HJA H022 H5 H 0 0 N N N 121.579 71.336 104.756 5.712 1.523 1.112 H022 HJA 23 HJA H031 H6 H 0 0 N N N 118.752 71.186 103.598 4.305 0.410 -1.356 H031 HJA 24 HJA H041 H7 H 0 0 N N N 120.904 72.106 102.290 3.190 1.302 1.191 H041 HJA 25 HJA H082 H8 H 0 0 N N N 121.445 73.745 104.444 -0.441 0.370 -1.098 H082 HJA 26 HJA H081 H9 H 0 0 N N N 122.599 74.250 103.163 -0.262 -1.090 -0.096 H081 HJA 27 HJA H092 H10 H 0 0 N N N 121.382 76.591 104.471 -1.434 0.046 1.770 H092 HJA 28 HJA H091 H11 H 0 0 N N N 122.163 75.523 105.686 -1.614 1.506 0.768 H091 HJA 29 HJA H101 H13 H 0 0 N N N 124.060 75.639 103.619 -2.925 0.209 -0.888 H101 HJA 30 HJA H102 H14 H 0 0 N N N 123.390 77.305 103.661 -2.746 -1.252 0.114 H102 HJA 31 HJA H112 H15 H 0 0 N N N 123.687 77.188 106.241 -3.919 -0.115 1.980 H112 HJA 32 HJA H111 H16 H 0 0 N N N 124.677 75.718 105.951 -4.098 1.345 0.978 H111 HJA 33 HJA H121 H17 H 0 0 N N N 125.368 78.153 104.326 -5.194 -1.406 0.242 H121 HJA 34 HJA H132 H18 H 0 0 N N N 124.905 79.191 106.426 -6.340 -0.450 2.222 H132 HJA 35 HJA H131 H19 H 0 0 N N N 125.705 77.863 107.333 -6.603 1.071 1.336 H131 HJA 36 HJA H141 H20 H 0 0 N N N 127.208 79.644 107.440 -7.663 -1.673 0.518 H141 HJA 37 HJA H142 H21 H 0 0 N N N 126.931 80.107 105.726 -8.622 -0.367 1.256 H142 HJA 38 HJA H152 H22 H 0 0 N N N 128.708 78.020 106.915 -8.895 -0.389 -1.209 H152 HJA 39 HJA H151 H23 H 0 0 N N N 129.010 79.196 105.591 -8.096 1.107 -0.668 H151 HJA 40 HJA H161 H24 H 0 0 N N N 128.878 76.615 105.149 -6.686 -1.370 -1.762 H161 HJA 41 HJA H162 H25 H 0 0 N N N 128.227 77.813 103.980 -6.950 0.151 -2.648 H162 HJA 42 HJA H172 H26 H 0 0 N N N 126.621 76.155 104.003 -5.627 1.373 -0.944 H172 HJA 43 HJA H171 H27 H 0 0 N N N 126.775 75.877 105.771 -4.668 0.068 -1.682 H171 HJA 44 HJA S1 S1 S 0 1 N N N 118.207 74.176 105.051 6.454 -1.500 -0.409 S1 HJA 45 HJA H2 H28 H 0 1 N N N 117.456 74.066 106.107 6.524 -2.715 0.303 H2 HJA 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 HJA O06 C05 DOUB N N 1 HJA C05 N04 SING N N 2 HJA C05 O07 SING N N 3 HJA N04 C03 SING N N 4 HJA O07 C08 SING N N 5 HJA C08 C09 SING N N 6 HJA C03 C02 SING N N 7 HJA C03 C18 SING N N 8 HJA C10 C09 SING N N 9 HJA C10 C11 SING N N 10 HJA C02 N01 SING N N 11 HJA C16 C17 SING N N 12 HJA C16 C15 SING N N 13 HJA C17 C12 SING N N 14 HJA C18 O20 DOUB N N 15 HJA C12 C11 SING N N 16 HJA C12 C13 SING N N 17 HJA C15 C14 SING N N 18 HJA C13 C14 SING N N 19 HJA N01 H012 SING N N 20 HJA N01 H1 SING N N 21 HJA C02 H021 SING N N 22 HJA C02 H022 SING N N 23 HJA C03 H031 SING N N 24 HJA N04 H041 SING N N 25 HJA C08 H082 SING N N 26 HJA C08 H081 SING N N 27 HJA C09 H092 SING N N 28 HJA C09 H091 SING N N 29 HJA C10 H101 SING N N 30 HJA C10 H102 SING N N 31 HJA C11 H112 SING N N 32 HJA C11 H111 SING N N 33 HJA C12 H121 SING N N 34 HJA C13 H132 SING N N 35 HJA C13 H131 SING N N 36 HJA C14 H141 SING N N 37 HJA C14 H142 SING N N 38 HJA C15 H152 SING N N 39 HJA C15 H151 SING N N 40 HJA C16 H161 SING N N 41 HJA C16 H162 SING N N 42 HJA C17 H172 SING N N 43 HJA C17 H171 SING N N 44 HJA C18 S1 SING N N 45 HJA S1 H2 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 HJA SMILES ACDLabs 12.01 "NCC(C(=O)S)NC(OCCCCC1CCCCC1)=O" HJA InChI InChI 1.03 "InChI=1S/C14H26N2O3S/c15-10-12(13(17)20)16-14(18)19-9-5-4-8-11-6-2-1-3-7-11/h11-12H,1-10,15H2,(H,16,18)(H,17,20)/t12-/m0/s1" HJA InChIKey InChI 1.03 PRQLPRBNQTXHJV-LBPRGKRZSA-N HJA SMILES_CANONICAL CACTVS 3.385 "NC[C@H](NC(=O)OCCCCC1CCCCC1)C(S)=O" HJA SMILES CACTVS 3.385 "NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O" HJA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CCCCOC(=O)N[C@@H](CN)C(=O)S" HJA SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)CCCCOC(=O)NC(CN)C(=O)S" # 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 HJA "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid" HJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-azanyl-2-(4-cyclohexylbutoxycarbonylamino)propanethioic S-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 HJA "Create component" 2018-07-03 RCSB HJA "Initial release" 2018-09-26 RCSB #