data_ABH # _chem_comp.id ABH _chem_comp.name "2(S)-AMINO-6-BORONOHEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 B N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-10-07 _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 191.998 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ABH _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 1D3V _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 ABH N N N 0 1 N N N 65.472 9.849 30.913 2.766 1.809 0.144 N ABH 1 ABH CA CA C 0 1 N N S 65.562 10.076 29.441 2.673 0.384 0.486 CA ABH 2 ABH C C C 0 1 N N N 66.991 9.670 29.055 3.871 -0.345 -0.067 C ABH 3 ABH O O O 0 1 N N N 67.426 9.537 27.950 4.515 0.146 -0.964 O ABH 4 ABH OT OT O 0 1 N N N 67.730 9.463 30.146 4.221 -1.539 0.436 OT ABH 5 ABH CB CB C 0 1 N N N 65.300 11.571 29.111 1.396 -0.203 -0.118 CB ABH 6 ABH CG CG C 0 1 N N N 66.310 12.545 29.695 0.176 0.450 0.535 CG ABH 7 ABH CD CD C 0 1 N N N 65.953 14.009 29.451 -1.102 -0.136 -0.069 CD ABH 8 ABH CE CE C 0 1 N N N 67.134 14.957 29.683 -2.321 0.517 0.584 CE ABH 9 ABH B B B -1 1 N N N 66.814 16.500 29.836 -3.655 -0.095 -0.046 B ABH 10 ABH O2 O2 O 0 1 N N N 68.050 17.265 30.010 -3.686 -1.444 0.177 O2 ABH 11 ABH O1 O1 O 0 1 N N N 66.031 16.732 31.027 -4.744 0.489 0.538 O1 ABH 12 ABH O3 O3 O 0 1 N N N 66.083 17.078 28.733 -3.675 0.145 -1.391 O3 ABH 13 ABH HN1 1HN H 0 1 N N N 64.522 10.118 31.169 3.667 2.127 0.470 HN1 ABH 14 ABH HN2 2HN H 0 1 N N N 66.194 10.330 31.448 2.787 1.865 -0.863 HN2 ABH 15 ABH HCA HCA H 0 1 N N N 64.803 9.485 28.876 2.648 0.271 1.570 HCA ABH 16 ABH HOT1 1HOT H 0 0 N N N 68.614 9.211 29.907 4.990 -2.006 0.081 HOT1 ABH 17 ABH HCB1 1HCB H 0 0 N N N 65.221 11.713 28.007 1.379 -0.011 -1.191 HCB1 ABH 18 ABH HCB2 2HCB H 0 0 N N N 64.267 11.857 29.418 1.370 -1.278 0.060 HCB2 ABH 19 ABH HCG1 1HCG H 0 0 N N N 66.462 12.351 30.782 0.192 0.259 1.608 HCG1 ABH 20 ABH HCG2 2HCG H 0 0 N N N 67.336 12.321 29.321 0.201 1.526 0.358 HCG2 ABH 21 ABH HCD1 1HCD H 0 0 N N N 65.522 14.150 28.432 -1.118 0.055 -1.142 HCD1 ABH 22 ABH HCD2 2HCD H 0 0 N N N 65.072 14.312 30.063 -1.127 -1.211 0.109 HCD2 ABH 23 ABH HCE1 1HCE H 0 0 N N N 67.715 14.611 30.569 -2.305 0.326 1.657 HCE1 ABH 24 ABH HCE2 2HCE H 0 0 N N N 67.885 14.815 28.871 -2.296 1.592 0.407 HCE2 ABH 25 ABH HO2 HO2 H 0 1 N N N 67.858 18.190 30.101 -2.903 -1.816 -0.250 HO2 ABH 26 ABH HO1 HO1 H 0 1 N N N 65.839 17.657 31.118 -4.683 1.437 0.358 HO1 ABH 27 ABH HO3 HO3 H 0 1 N N N 65.891 18.003 28.824 -4.494 -0.240 -1.732 HO3 ABH 28 # 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 ABH N CA SING N N 1 ABH N HN1 SING N N 2 ABH N HN2 SING N N 3 ABH CA C SING N N 4 ABH CA CB SING N N 5 ABH CA HCA SING N N 6 ABH C O DOUB N N 7 ABH C OT SING N N 8 ABH OT HOT1 SING N N 9 ABH CB CG SING N N 10 ABH CB HCB1 SING N N 11 ABH CB HCB2 SING N N 12 ABH CG CD SING N N 13 ABH CG HCG1 SING N N 14 ABH CG HCG2 SING N N 15 ABH CD CE SING N N 16 ABH CD HCD1 SING N N 17 ABH CD HCD2 SING N N 18 ABH CE B SING N N 19 ABH CE HCE1 SING N N 20 ABH CE HCE2 SING N N 21 ABH B O2 SING N N 22 ABH B O1 SING N N 23 ABH B O3 SING N N 24 ABH O2 HO2 SING N N 25 ABH O1 HO1 SING N N 26 ABH O3 HO3 SING N N 27 # 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 ABH SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC[B-](O)(O)O" ABH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCC[B-](O)(O)O)C(O)=O" ABH SMILES CACTVS 3.341 "N[CH](CCCC[B-](O)(O)O)C(O)=O" ABH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-](CCCC[C@@H](C(=O)O)N)(O)(O)O" ABH SMILES "OpenEye OEToolkits" 1.5.0 "[B-](CCCCC(C(=O)O)N)(O)(O)O" ABH InChI InChI 1.03 "InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1" ABH InChIKey InChI 1.03 BLVGFZFOWWBCCZ-YFKPBYRVSA-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 ABH "SYSTEMATIC NAME" ACDLabs 10.04 "[(5S)-5-amino-5-carboxypentyl](trihydroxy)borate(1-)" ABH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trihydroxy-boron" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ABH "Create component" 1999-10-07 RCSB ABH "Modify descriptor" 2011-06-04 RCSB #