data_CHS # _chem_comp.id CHS _chem_comp.name "4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 215.289 _chem_comp.one_letter_code X _chem_comp.three_letter_code CHS _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 1E80 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CHS N N N 0 1 N N N Y Y N 35.775 -9.119 2.700 -0.463 1.611 0.260 N CHS 1 CHS CA CA C 0 1 N N S Y N N 36.769 -8.779 3.733 -0.247 0.158 0.290 CA CHS 2 CHS CB CB C 0 1 N N N N N N 37.032 -7.272 3.728 0.787 -0.225 -0.769 CB CHS 3 CHS CG CG C 0 1 N N N N N N 37.346 -6.698 2.345 0.277 0.185 -2.151 CG CHS 4 CHS CD1 CD1 C 0 1 N N N N N N 38.601 -7.336 1.749 1.312 -0.198 -3.211 CD1 CHS 5 CHS CD2 CD2 C 0 1 N N N N N N 37.479 -5.172 2.426 -1.041 -0.532 -2.443 CD2 CHS 6 CHS CE1 CE1 C 0 1 N N N N N N 39.020 -6.704 0.424 0.802 0.213 -4.594 CE1 CHS 7 CHS CE2 CE2 C 0 1 N N N N N N 37.885 -4.550 1.091 -1.551 -0.121 -3.826 CE2 CHS 8 CHS CZ CZ C 0 1 N N N N N N 39.161 -5.186 0.531 -0.516 -0.505 -4.885 CZ CHS 9 CHS CH CH C 0 1 N N S Y N N 36.253 -9.241 5.107 0.262 -0.252 1.673 CH CHS 10 CHS OH OH O 0 1 N N N N N N 34.914 -8.756 5.281 1.494 0.418 1.945 OH CHS 11 CHS CM CM C 0 1 N N N Y N N 36.273 -10.751 5.245 -0.772 0.131 2.733 CM CHS 12 CHS C C C 0 1 N N N Y N Y 37.663 -11.343 5.324 -0.270 -0.273 4.095 C CHS 13 CHS O O O 0 1 N N N Y N Y 38.249 -11.695 4.292 0.804 -0.813 4.206 O CHS 14 CHS OXT OXT O 0 1 N Y N Y N Y 38.205 -11.536 6.523 -1.017 -0.033 5.184 OXT CHS 15 CHS H 1HN H 0 1 N N N Y Y N 35.599 -10.123 2.703 -0.697 1.850 -0.691 H CHS 16 CHS H2 2HN H 0 1 N Y N Y Y N 36.050 -8.781 1.777 0.427 2.041 0.456 H2 CHS 17 CHS HA HA H 0 1 N N N Y N N 37.730 -9.300 3.516 -1.187 -0.352 0.083 HA CHS 18 CHS HB2 1HB H 0 1 N N N N N N 36.179 -6.724 4.194 1.727 0.286 -0.561 HB2 CHS 19 CHS HB3 2HB H 0 1 N N N N N N 37.840 -7.013 4.451 0.947 -1.303 -0.746 HB3 CHS 20 CHS HG HG H 0 1 N N N N N N 36.499 -6.941 1.661 0.117 1.263 -2.174 HG CHS 21 CHS HD12 1HD1 H 0 0 N N N N N N 39.441 -7.319 2.481 2.251 0.313 -3.004 HD12 CHS 22 CHS HD13 2HD1 H 0 0 N N N N N N 38.474 -8.438 1.641 1.472 -1.275 -3.189 HD13 CHS 23 CHS HD23 1HD2 H 0 0 N N N N N N 36.544 -4.707 2.817 -0.881 -1.610 -2.420 HD23 CHS 24 CHS HD22 2HD2 H 0 0 N N N N N N 38.181 -4.872 3.238 -1.778 -0.258 -1.688 HD22 CHS 25 CHS HE12 1HE1 H 0 0 N N N N N N 39.953 -7.169 0.031 0.642 1.291 -4.616 HE12 CHS 26 CHS HE13 2HE1 H 0 0 N N N N N N 38.322 -6.988 -0.397 1.539 -0.060 -5.349 HE13 CHS 27 CHS HE23 1HE2 H 0 0 N N N N N N 37.051 -4.595 0.352 -1.711 0.956 -3.848 HE23 CHS 28 CHS HE22 2HE2 H 0 0 N N N N N N 37.986 -3.442 1.173 -2.491 -0.632 -4.033 HE22 CHS 29 CHS HZ2 1HZ H 0 1 N N N N N N 40.058 -4.898 1.127 -0.879 -0.212 -5.871 HZ2 CHS 30 CHS HZ3 2HZ H 0 1 N N N N N N 39.451 -4.731 -0.444 -0.356 -1.582 -4.863 HZ3 CHS 31 CHS HH HH H 0 1 N N N Y N N 36.928 -8.828 5.892 0.422 -1.330 1.696 HH CHS 32 CHS HO HO H 0 1 N N N N N N 34.595 -9.041 6.129 1.308 1.367 1.916 HO CHS 33 CHS HM1 1HM H 0 1 N N N Y N N 35.660 -11.072 6.119 -0.932 1.209 2.710 HM1 CHS 34 CHS HM2 2HM H 0 1 N N N Y N N 35.690 -11.227 4.421 -1.712 -0.379 2.525 HM2 CHS 35 CHS HXT HXT H 0 1 N Y N Y N Y 39.077 -11.907 6.572 -0.695 -0.293 6.058 HXT CHS 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 CHS N CA SING N N 1 CHS N H SING N N 2 CHS N H2 SING N N 3 CHS CA CB SING N N 4 CHS CA CH SING N N 5 CHS CA HA SING N N 6 CHS CB CG SING N N 7 CHS CB HB2 SING N N 8 CHS CB HB3 SING N N 9 CHS CG CD1 SING N N 10 CHS CG CD2 SING N N 11 CHS CG HG SING N N 12 CHS CD1 CE1 SING N N 13 CHS CD1 HD12 SING N N 14 CHS CD1 HD13 SING N N 15 CHS CD2 CE2 SING N N 16 CHS CD2 HD23 SING N N 17 CHS CD2 HD22 SING N N 18 CHS CE1 CZ SING N N 19 CHS CE1 HE12 SING N N 20 CHS CE1 HE13 SING N N 21 CHS CE2 CZ SING N N 22 CHS CE2 HE23 SING N N 23 CHS CE2 HE22 SING N N 24 CHS CZ HZ2 SING N N 25 CHS CZ HZ3 SING N N 26 CHS CH OH SING N N 27 CHS CH CM SING N N 28 CHS CH HH SING N N 29 CHS OH HO SING N N 30 CHS CM C SING N N 31 CHS CM HM1 SING N N 32 CHS CM HM2 SING N N 33 CHS C O DOUB N N 34 CHS C OXT SING N N 35 CHS OXT HXT 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 CHS SMILES ACDLabs 10.04 "O=C(O)CC(O)C(N)CC1CCCCC1" CHS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC1CCCCC1)[C@@H](O)CC(O)=O" CHS SMILES CACTVS 3.341 "N[CH](CC1CCCCC1)[CH](O)CC(O)=O" CHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)C[C@@H]([C@H](CC(=O)O)O)N" CHS SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)CC(C(CC(=O)O)O)N" CHS InChI InChI 1.03 "InChI=1S/C11H21NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h8-10,13H,1-7,12H2,(H,14,15)/t9-,10-/m0/s1" CHS InChIKey InChI 1.03 UQWNNUPJBDWRHC-UWVGGRQHSA-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 CHS "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid" CHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4S)-4-amino-5-cyclohexyl-3-hydroxy-pentanoic 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 CHS "Create component" 1999-07-08 EBI CHS "Modify descriptor" 2011-06-04 RCSB CHS "Modify backbone" 2023-11-03 PDBE #