data_VIG # _chem_comp.id VIG _chem_comp.name "4-AMINO HEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VIG _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 1OHW _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.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 VIG "C1'" "C1'" C 0 1 N N N 11.998 -3.285 17.409 0.084 -0.028 -2.356 "C1'" VIG 1 VIG "O1'" "O1'" O 0 1 N N N 12.438 -3.955 18.347 -0.618 -0.231 -3.481 "O1'" VIG 2 VIG "O2'" "O2'" O 0 1 N N N 11.559 -3.818 16.395 1.221 0.376 -2.418 "O2'" VIG 3 VIG C1 C1 C 0 1 N N N 11.982 -1.780 17.502 -0.543 -0.305 -1.014 C1 VIG 4 VIG C2 C2 C 0 1 N N N 10.579 -1.329 17.886 0.463 0.005 0.094 C2 VIG 5 VIG C3 C3 C 0 1 N N R 10.653 -0.038 18.698 -0.174 -0.276 1.456 C3 VIG 6 VIG C4 C4 C 0 1 N N N 10.642 1.174 17.772 0.833 0.035 2.565 C4 VIG 7 VIG C5 C5 C 0 1 N N N 10.080 2.456 18.374 0.195 -0.246 3.927 C5 VIG 8 VIG N3 N3 N 0 1 N N N 9.465 0.029 19.537 -1.363 0.569 1.623 N3 VIG 9 VIG "H1'" "H1'" H 0 1 N N N 12.778 -3.542 19.132 -0.215 -0.053 -4.342 "H1'" VIG 10 VIG H1C1 1H1C H 0 0 N N N 12.700 -1.449 18.267 -0.832 -1.355 -0.958 H1C1 VIG 11 VIG H1C2 2H1C H 0 0 N N N 12.264 -1.342 16.533 -1.426 0.321 -0.890 H1C2 VIG 12 VIG H2C1 1H2C H 0 0 N N N 9.990 -1.153 16.974 0.753 1.054 0.038 H2C1 VIG 13 VIG H2C2 2H2C H 0 0 N N N 10.100 -2.112 18.493 1.346 -0.622 -0.030 H2C2 VIG 14 VIG H3 H3 H 0 1 N N N 11.577 -0.033 19.295 -0.463 -1.325 1.512 H3 VIG 15 VIG H4C1 1H4C H 0 0 N N N 11.678 1.372 17.461 1.122 1.084 2.509 H4C1 VIG 16 VIG H4C2 2H4C H 0 0 N N N 9.971 0.912 16.941 1.715 -0.592 2.440 H4C2 VIG 17 VIG H5C1 1H5C H 0 0 N N N 8.981 2.419 18.357 0.912 -0.024 4.717 H5C1 VIG 18 VIG H5C2 2H5C H 0 0 N N N 10.427 2.556 19.413 -0.687 0.380 4.051 H5C2 VIG 19 VIG H5C3 3H5C H 0 0 N N N 10.427 3.319 17.787 -0.094 -1.295 3.982 H5C3 VIG 20 VIG H3N1 1H3N H 0 0 N N N 9.148 -0.925 19.761 -1.049 1.526 1.565 H3N1 VIG 21 VIG H3N2 2H3N H 0 0 N N N 9.688 0.530 20.409 -1.950 0.407 0.819 H3N2 VIG 22 # 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 VIG "C1'" "O1'" SING N N 1 VIG "C1'" "O2'" DOUB N N 2 VIG "C1'" C1 SING N N 3 VIG "O1'" "H1'" SING N N 4 VIG C1 C2 SING N N 5 VIG C1 H1C1 SING N N 6 VIG C1 H1C2 SING N N 7 VIG C2 C3 SING N N 8 VIG C2 H2C1 SING N N 9 VIG C2 H2C2 SING N N 10 VIG C3 C4 SING N N 11 VIG C3 N3 SING N N 12 VIG C3 H3 SING N N 13 VIG C4 C5 SING N N 14 VIG C4 H4C1 SING N N 15 VIG C4 H4C2 SING N N 16 VIG C5 H5C1 SING N N 17 VIG C5 H5C2 SING N N 18 VIG C5 H5C3 SING N N 19 VIG N3 H3N1 SING N N 20 VIG N3 H3N2 SING N N 21 # 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 VIG SMILES ACDLabs 10.04 "O=C(O)CCC(N)CC" VIG SMILES_CANONICAL CACTVS 3.341 "CC[C@@H](N)CCC(O)=O" VIG SMILES CACTVS 3.341 "CC[CH](N)CCC(O)=O" VIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](CCC(=O)O)N" VIG SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CCC(=O)O)N" VIG InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1" VIG InChIKey InChI 1.03 ROFNJLCLYMMXCT-RXMQYKEDSA-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 VIG "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-4-aminohexanoic acid" VIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-4-aminohexanoic 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 VIG "Create component" 2003-06-03 EBI VIG "Modify descriptor" 2011-06-04 RCSB #