data_HNC # _chem_comp.id HNC _chem_comp.name "S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H23 N O4 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "Cysteine covalently modified with 4-hydroxy-2-nonenal" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-17 _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 277.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNC _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 3JS1 _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 HNC C C C 0 1 N N N 1.603 -0.420 -11.292 4.058 1.941 -0.386 C HNC 1 HNC N N N 0 1 N N N 0.319 -1.879 -12.612 3.440 0.737 1.633 N HNC 2 HNC O O O 0 1 N N N 1.480 0.572 -12.004 4.000 2.951 0.275 O HNC 3 HNC CA CA C 0 1 N N R 1.529 -1.826 -11.817 3.522 0.646 0.169 CA HNC 4 HNC CB CB C 0 1 N N N 2.737 -2.134 -12.696 2.128 0.383 -0.405 CB HNC 5 HNC SG SG S 0 1 N N N 2.548 -3.625 -13.628 1.483 -1.175 0.262 SG HNC 6 HNC CAA CAA C 0 1 N N N 10.738 -3.196 -16.744 -6.910 2.099 -0.424 CAA HNC 7 HNC OAC OAC O 0 1 N N N 4.408 -6.044 -16.527 0.380 -4.612 -0.168 OAC HNC 8 HNC OAE OAE O 0 1 N N N 4.712 -4.039 -16.050 -1.084 -0.292 1.634 OAE HNC 9 HNC CAF CAF C 0 1 N N N 3.577 -6.047 -15.607 -0.079 -3.685 -0.792 CAF HNC 10 HNC CAH CAH C 0 1 N N N 10.048 -2.865 -15.436 -5.489 2.153 0.141 CAH HNC 11 HNC CAI CAI C 0 1 N N N 8.978 -3.898 -15.098 -4.686 0.962 -0.386 CAI HNC 12 HNC CAJ CAJ C 0 1 N N N 7.570 -3.382 -15.406 -3.265 1.016 0.178 CAJ HNC 13 HNC CAK CAK C 0 1 N N N 4.041 -5.876 -14.165 -0.831 -2.593 -0.075 CAK HNC 14 HNC CAL CAL C 0 1 N N N 6.551 -4.024 -14.459 -2.462 -0.175 -0.348 CAL HNC 15 HNC CAP CAP C 0 1 N N R 5.088 -3.645 -14.720 -1.041 -0.121 0.216 CAP HNC 16 HNC CAQ CAQ C 0 1 N N S 4.152 -4.399 -13.761 -0.202 -1.239 -0.406 CAQ HNC 17 HNC OXT OXT O 0 1 N N N 1.697 -0.327 -9.879 4.595 1.972 -1.615 OXT HNC 18 HNC HN HN H 0 1 N N N 0.210 -2.797 -12.994 4.356 0.846 2.040 HN HNC 19 HNC HNA HNA H 0 1 N N N -0.469 -1.663 -12.035 2.827 1.488 1.914 HNA HNC 20 HNC HA HA H 0 1 N N N 1.523 -2.561 -10.999 4.188 -0.171 -0.107 HA HNC 21 HNC HB HB H 0 1 N N N 2.874 -1.300 -13.401 1.462 1.201 -0.129 HB HNC 22 HNC HBA HBA H 0 1 N N N 3.619 -2.241 -12.047 2.190 0.316 -1.491 HBA HNC 23 HNC HAA HAA H 0 1 N N N 11.502 -2.434 -16.959 -6.871 2.141 -1.512 HAA HNC 24 HNC HAAA HAAA H 0 0 N N N 11.216 -4.183 -16.666 -7.390 1.172 -0.112 HAAA HNC 25 HNC HAAB HAAB H 0 0 N N N 9.996 -3.211 -17.556 -7.483 2.948 -0.049 HAAB HNC 26 HNC HOAE HOAE H 0 0 N N N 4.617 -4.984 -16.086 -1.472 -1.131 1.918 HOAE HNC 27 HNC HAF HAF H 0 1 N N N 2.527 -6.170 -15.827 0.049 -3.639 -1.863 HAF HNC 28 HNC HAH HAH H 0 1 N N N 10.798 -2.853 -14.631 -5.010 3.081 -0.171 HAH HNC 29 HNC HAHA HAHA H 0 0 N N N 9.573 -1.877 -15.524 -5.529 2.112 1.229 HAHA HNC 30 HNC HAI HAI H 0 1 N N N 9.160 -4.803 -15.696 -5.166 0.034 -0.074 HAI HNC 31 HNC HAIA HAIA H 0 0 N N N 9.041 -4.132 -14.025 -4.647 1.003 -1.474 HAIA HNC 32 HNC HAJ HAJ H 0 1 N N N 7.548 -2.290 -15.275 -2.785 1.944 -0.133 HAJ HNC 33 HNC HAJA HAJA H 0 0 N N N 7.310 -3.637 -16.444 -3.304 0.975 1.267 HAJA HNC 34 HNC HAK HAK H 0 1 N N N 3.313 -6.366 -13.502 -1.873 -2.599 -0.396 HAK HNC 35 HNC HAKA HAKA H 0 0 N N N 5.031 -6.343 -14.058 -0.781 -2.764 1.000 HAKA HNC 36 HNC HAL HAL H 0 1 N N N 6.637 -5.115 -14.568 -2.941 -1.103 -0.036 HAL HNC 37 HNC HALA HALA H 0 0 N N N 6.800 -3.705 -13.436 -2.422 -0.134 -1.436 HALA HNC 38 HNC HAP HAP H 0 1 N N N 4.998 -2.558 -14.579 -0.592 0.844 -0.020 HAP HNC 39 HNC HAQ HAQ H 0 1 N N N 4.599 -4.352 -12.757 -0.169 -1.109 -1.488 HAQ HNC 40 HNC HOXT HOXT H 0 0 N N N 1.649 0.585 -9.617 4.922 2.827 -1.930 HOXT HNC 41 # # 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 HNC O C DOUB N N 1 HNC CA C SING N N 2 HNC C OXT SING N N 3 HNC N CA SING N N 4 HNC N HN SING N N 5 HNC N HNA SING N N 6 HNC CB CA SING N N 7 HNC CA HA SING N N 8 HNC SG CB SING N N 9 HNC CB HB SING N N 10 HNC CB HBA SING N N 11 HNC CAQ SG SING N N 12 HNC CAA CAH SING N N 13 HNC CAA HAA SING N N 14 HNC CAA HAAA SING N N 15 HNC CAA HAAB SING N N 16 HNC OAC CAF DOUB N N 17 HNC OAE CAP SING N N 18 HNC OAE HOAE SING N N 19 HNC CAF CAK SING N N 20 HNC CAF HAF SING N N 21 HNC CAH CAI SING N N 22 HNC CAH HAH SING N N 23 HNC CAH HAHA SING N N 24 HNC CAJ CAI SING N N 25 HNC CAI HAI SING N N 26 HNC CAI HAIA SING N N 27 HNC CAJ CAL SING N N 28 HNC CAJ HAJ SING N N 29 HNC CAJ HAJA SING N N 30 HNC CAK CAQ SING N N 31 HNC CAK HAK SING N N 32 HNC CAK HAKA SING N N 33 HNC CAP CAL SING N N 34 HNC CAL HAL SING N N 35 HNC CAL HALA SING N N 36 HNC CAP CAQ SING N N 37 HNC CAP HAP SING N N 38 HNC CAQ HAQ SING N N 39 HNC OXT HOXT SING N N 40 # # 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 HNC SMILES ACDLabs 11.02 "O=C(O)C(N)CSC(C(O)CCCCC)CC=O" HNC SMILES_CANONICAL CACTVS 3.352 "CCCCC[C@@H](O)[C@H](CC=O)SC[C@H](N)C(O)=O" HNC SMILES CACTVS 3.352 "CCCCC[CH](O)[CH](CC=O)SC[CH](N)C(O)=O" HNC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCC[C@H]([C@H](CC=O)SC[C@@H](C(=O)O)N)O" HNC SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCC(C(CC=O)SCC(C(=O)O)N)O" HNC InChI InChI 1.03 "InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1" HNC InChIKey InChI 1.03 SALPDUSHMTYYOH-AXFHLTTASA-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 HNC "SYSTEMATIC NAME" ACDLabs 11.02 "S-[(3S,4R)-4-hydroxy-1-oxononan-3-yl]-L-cysteine" HNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-azanyl-3-[(3S,4R)-4-hydroxy-1-oxo-nonan-3-yl]sulfanyl-propanoic 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 HNC "Create component" 2009-09-17 RCSB HNC "Modify descriptor" 2011-06-04 RCSB HNC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HNC _pdbx_chem_comp_synonyms.name "Cysteine covalently modified with 4-hydroxy-2-nonenal" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##