data_GM8 # _chem_comp.id GM8 _chem_comp.name "(2S)-2-[(1S,2S)-2-aminocyclohexyl]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-29 _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 185.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GM8 _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 4HJB _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.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 GM8 O O O 0 1 N N N Y N Y 20.224 3.002 7.928 -2.822 -0.703 0.833 O GM8 1 GM8 C C C 0 1 N N N Y N Y 20.509 1.958 7.300 -1.789 -0.870 0.229 C GM8 2 GM8 CG CA C 0 1 N N S Y N N 21.204 0.851 8.049 -1.008 0.318 -0.271 CA GM8 3 GM8 CZ CZ C 0 1 N N N N N N 22.600 1.324 8.490 -1.737 1.607 0.115 CZ GM8 4 GM8 CQ CQ C 0 1 N N N N N N 23.346 2.097 7.409 -3.081 1.670 -0.612 CQ GM8 5 GM8 CB CB C 0 1 N N S Y N N 20.364 0.255 9.195 0.387 0.313 0.357 CB GM8 6 GM8 CA CG C 0 1 N N S Y N N 19.050 -0.325 8.616 1.116 -0.976 -0.030 CG GM8 7 GM8 N N N 0 1 N N N Y Y N 19.355 -1.140 7.424 1.237 -1.050 -1.492 N GM8 8 GM8 CD1 CD1 C 0 1 N N N N N N 18.242 -0.968 9.697 2.511 -0.981 0.598 CD1 GM8 9 GM8 CE1 CE1 C 0 1 N N N N N N 19.076 -2.038 10.390 3.303 0.225 0.090 CE1 GM8 10 GM8 CE2 CE2 C 0 1 N N N N N N 20.342 -1.494 11.039 2.575 1.513 0.477 CE2 GM8 11 GM8 CD2 CD2 C 0 1 N N N N N N 21.166 -0.827 9.949 1.180 1.519 -0.151 CD2 GM8 12 GM8 OXT OXT O 0 1 N Y N Y N Y 20.275 1.858 6.300 -1.334 -2.113 0.009 OXT GM8 13 GM8 HG HG H 0 1 N N N Y N N 21.367 0.036 7.329 -0.918 0.263 -1.356 HG GM8 14 GM8 HZ1 HZ1 H 0 1 N N N N N N 23.197 0.441 8.763 -1.905 1.620 1.192 HZ1 GM8 15 GM8 HZ2 HZ2 H 0 1 N N N N N N 22.486 1.976 9.369 -1.129 2.466 -0.168 HZ2 GM8 16 GM8 HQ3 HQ3 H 0 1 N N N N N N 24.331 2.403 7.790 -2.912 1.657 -1.689 HQ3 GM8 17 GM8 HQ2 HQ2 H 0 1 N N N N N N 23.478 1.456 6.525 -3.688 0.811 -0.329 HQ2 GM8 18 GM8 HQ1 HQ1 H 0 1 N N N N N N 22.767 2.990 7.131 -3.600 2.588 -0.336 HQ1 GM8 19 GM8 HB HB H 0 1 N N N Y N N 20.110 1.060 9.901 0.298 0.368 1.441 HB GM8 20 GM8 HA HA H 0 1 N N N Y N N 18.468 0.540 8.266 0.551 -1.835 0.332 HA GM8 21 GM8 H2 H2 H 0 1 N Y N Y Y N 18.507 -1.515 7.050 1.715 -1.893 -1.773 H2 GM8 22 GM8 H H3 H 0 1 N N N Y Y N 19.799 -0.568 6.734 0.332 -0.983 -1.934 H3 GM8 23 GM8 HD12 HD12 H 0 0 N N N N N N 17.940 -0.206 10.431 2.421 -0.926 1.683 HD12 GM8 24 GM8 HD11 HD11 H 0 0 N N N N N N 17.345 -1.430 9.258 3.030 -1.899 0.322 HD11 GM8 25 GM8 HE12 HE12 H 0 0 N N N N N N 18.460 -2.509 11.170 4.297 0.221 0.537 HE12 GM8 26 GM8 HE11 HE11 H 0 0 N N N N N N 19.364 -2.793 9.644 3.393 0.170 -0.995 HE11 GM8 27 GM8 HE22 HE22 H 0 0 N N N N N N 20.915 -2.317 11.492 2.485 1.569 1.561 HE22 GM8 28 GM8 HE21 HE21 H 0 0 N N N N N N 20.080 -0.759 11.814 3.140 2.373 0.115 HE21 GM8 29 GM8 HD21 HD21 H 0 0 N N N N N N 21.490 -1.594 9.230 1.270 1.464 -1.236 HD21 GM8 30 GM8 HD22 HD22 H 0 0 N N N N N N 22.049 -0.358 10.408 0.661 2.437 0.124 HD22 GM8 31 GM8 HXT HXT H 0 1 N Y N Y N Y 19.843 2.647 5.995 -1.867 -2.843 0.352 HXT GM8 32 # 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 GM8 C O DOUB N N 1 GM8 C CG SING N N 2 GM8 CQ CZ SING N N 3 GM8 N CA SING N N 4 GM8 CG CZ SING N N 5 GM8 CG CB SING N N 6 GM8 CA CB SING N N 7 GM8 CA CD1 SING N N 8 GM8 CB CD2 SING N N 9 GM8 CD1 CE1 SING N N 10 GM8 CD2 CE2 SING N N 11 GM8 CE1 CE2 SING N N 12 GM8 C OXT SING N N 13 GM8 CG HG SING N N 14 GM8 CZ HZ1 SING N N 15 GM8 CZ HZ2 SING N N 16 GM8 CQ HQ3 SING N N 17 GM8 CQ HQ2 SING N N 18 GM8 CQ HQ1 SING N N 19 GM8 CB HB SING N N 20 GM8 CA HA SING N N 21 GM8 N H2 SING N N 22 GM8 N H SING N N 23 GM8 CD1 HD12 SING N N 24 GM8 CD1 HD11 SING N N 25 GM8 CE1 HE12 SING N N 26 GM8 CE1 HE11 SING N N 27 GM8 CE2 HE22 SING N N 28 GM8 CE2 HE21 SING N N 29 GM8 CD2 HD21 SING N N 30 GM8 CD2 HD22 SING N N 31 GM8 OXT HXT SING N N 32 # 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 GM8 SMILES ACDLabs 12.01 "O=C(O)C(CC)C1CCCCC1N" GM8 InChI InChI 1.03 "InChI=1S/C10H19NO2/c1-2-7(10(12)13)8-5-3-4-6-9(8)11/h7-9H,2-6,11H2,1H3,(H,12,13)/t7-,8-,9-/m0/s1" GM8 InChIKey InChI 1.03 CYTBXYAGIBMIHA-CIUDSAMLSA-N GM8 SMILES_CANONICAL CACTVS 3.370 "CC[C@@H]([C@@H]1CCCC[C@@H]1N)C(O)=O" GM8 SMILES CACTVS 3.370 "CC[CH]([CH]1CCCC[CH]1N)C(O)=O" GM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]([C@@H]1CCCC[C@@H]1N)C(=O)O" GM8 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C1CCCCC1N)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 GM8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[(1S,2S)-2-aminocyclohexyl]butanoic acid" GM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(1S,2S)-2-azanylcyclohexyl]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 GM8 "Create component" 2012-10-29 RCSB GM8 "Initial release" 2013-06-12 RCSB GM8 "Modify backbone" 2023-11-03 PDBE #