data_2BH # _chem_comp.id 2BH _chem_comp.name "[(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORATE(1-)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 B N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-06-15 _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 189.982 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BH _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 1T4P _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 2BH NP1 NP1 N 0 1 N N N 5.781 49.222 -2.094 2.959 1.792 0.198 NP1 2BH 1 2BH C02 C02 C 0 1 N N S 4.924 49.270 -3.346 2.620 0.394 0.497 C02 2BH 2 2BH C03 C03 C 0 1 N N N 3.872 50.342 -3.209 3.692 -0.511 -0.052 C03 2BH 3 2BH O04 O04 O 0 1 N N N 3.022 50.648 -4.020 3.826 -1.759 0.425 O04 2BH 4 2BH O05 O05 O 0 1 N N N 4.026 50.928 -2.004 4.432 -0.114 -0.921 O05 2BH 5 2BH C06 C06 C 0 1 N N N 4.330 47.868 -3.497 1.278 0.045 -0.149 C06 2BH 6 2BH C07 C07 C 0 1 N N N 3.487 47.413 -2.295 0.169 0.878 0.498 C07 2BH 7 2BH C08 C08 C 0 1 N N N 2.927 46.007 -2.448 -1.153 0.534 -0.139 C08 2BH 8 2BH C09 C09 C 0 1 N N N 1.623 45.660 -2.169 -2.158 0.145 0.607 C09 2BH 9 2BH B B B -1 1 N N N 1.109 44.234 -2.284 -3.523 -0.210 -0.050 B 2BH 10 2BH O11 O11 O 0 1 N N N -0.270 44.074 -1.993 -3.434 -0.042 -1.404 O11 2BH 11 2BH O12 O12 O 0 1 N N N 1.836 43.367 -1.418 -3.838 -1.510 0.229 O12 2BH 12 2BH O13 O13 O 0 1 N N N 1.255 43.584 -3.499 -4.496 0.612 0.448 O13 2BH 13 2BH HP12 2HP1 H 0 0 N N N 6.492 48.497 -2.186 2.170 2.350 0.489 HP12 2BH 14 2BH HP11 1HP1 H 0 0 N N N 5.219 49.101 -1.250 3.013 1.868 -0.807 HP11 2BH 15 2BH H02 H02 H 0 1 N N N 5.506 49.535 -4.259 2.549 0.261 1.577 H02 2BH 16 2BH H04 H04 H 0 1 N N N 2.359 51.323 -3.933 4.514 -2.340 0.072 H04 2BH 17 2BH H061 1H06 H 0 0 N N N 3.739 47.792 -4.439 1.320 0.263 -1.216 H061 2BH 18 2BH H062 2H06 H 0 0 N N N 5.131 47.124 -3.716 1.069 -1.015 -0.002 H062 2BH 19 2BH H071 1H07 H 0 0 N N N 4.066 47.506 -1.347 0.126 0.660 1.565 H071 2BH 20 2BH H072 2H07 H 0 0 N N N 2.670 48.143 -2.085 0.378 1.937 0.351 H072 2BH 21 2BH H08 H08 H 0 1 N N N 3.528 45.150 -2.797 -1.273 0.607 -1.210 H08 2BH 22 2BH H09 H09 H 0 1 N N N 0.998 46.513 -1.857 -2.039 0.072 1.678 H09 2BH 23 2BH H11 H11 H 0 1 N N N -0.591 43.182 -2.064 -3.211 0.886 -1.556 H11 2BH 24 2BH H12 H12 H 0 1 N N N 1.514 42.475 -1.489 -3.891 -1.585 1.192 H12 2BH 25 2BH H13 H13 H 0 1 N N N 0.933 42.692 -3.570 -5.323 0.359 0.016 H13 2BH 26 # # 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 2BH NP1 C02 SING N N 1 2BH NP1 HP12 SING N N 2 2BH NP1 HP11 SING N N 3 2BH C02 C03 SING N N 4 2BH C02 C06 SING N N 5 2BH C02 H02 SING N N 6 2BH C03 O04 SING N N 7 2BH C03 O05 DOUB N N 8 2BH O04 H04 SING N N 9 2BH C06 C07 SING N N 10 2BH C06 H061 SING N N 11 2BH C06 H062 SING N N 12 2BH C07 C08 SING N N 13 2BH C07 H071 SING N N 14 2BH C07 H072 SING N N 15 2BH C08 C09 DOUB N E 16 2BH C08 H08 SING N N 17 2BH C09 B SING N N 18 2BH C09 H09 SING N N 19 2BH B O11 SING N N 20 2BH B O12 SING N N 21 2BH B O13 SING N N 22 2BH O11 H11 SING N N 23 2BH O12 H12 SING N N 24 2BH O13 H13 SING N N 25 # # 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 2BH SMILES ACDLabs 10.04 "O=C(O)C(N)CC/C=C/[B-](O)(O)O" 2BH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC\C=C\[B-](O)(O)O)C(O)=O" 2BH SMILES CACTVS 3.341 "N[CH](CCC=C[B-](O)(O)O)C(O)=O" 2BH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B-](\C=C\CC[C@@H](C(=O)O)N)(O)(O)O" 2BH SMILES "OpenEye OEToolkits" 1.5.0 "[B-](C=CCCC(C(=O)O)N)(O)(O)O" 2BH InChI InChI 1.03 "InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1" 2BH InChIKey InChI 1.03 CCCYGXMAMSUXAV-FYTLMZHYSA-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 2BH "SYSTEMATIC NAME" ACDLabs 10.04 "[(1E,5S)-5-amino-5-carboxypent-1-en-1-yl](trihydroxy)borate(1-)" 2BH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(E,5S)-5-amino-6-hydroxy-6-oxo-hex-1-enyl]-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 2BH "Create component" 2004-06-15 RCSB 2BH "Modify descriptor" 2011-06-04 RCSB 2BH "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2BH _pdbx_chem_comp_synonyms.name "DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##