data_33W # _chem_comp.id 33W _chem_comp.name "3-(5-bromothiophen-2-yl)-L-alanine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H8 Br N O2 S" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-13 _chem_comp.pdbx_modified_date 2014-11-07 _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 250.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33W _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 4TQF _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 33W C4 C1 C 0 1 Y N N 6.764 48.379 30.783 -1.257 -1.405 0.423 C4 33W 1 33W C5 C2 C 0 1 Y N N 7.159 47.058 30.480 0.103 -1.417 0.683 C5 33W 2 33W N N1 N 0 1 N N N 8.447 44.382 31.790 2.845 -1.437 -0.948 N 33W 3 33W CA C3 C 0 1 N N S 9.646 44.899 31.101 2.921 -0.062 -0.436 CA 33W 4 33W CB C4 C 0 1 N N N 9.221 45.701 29.835 2.159 0.032 0.887 CB 33W 5 33W C1 C5 C 0 1 Y N N 8.493 46.942 30.177 0.694 -0.222 0.642 C1 33W 6 33W C3 C6 C 0 1 Y N N 7.797 49.234 30.705 -1.769 -0.199 0.166 C3 33W 7 33W S2 S1 S 0 1 Y N N 9.275 48.478 30.259 -0.498 1.013 0.257 S2 33W 8 33W BR BR1 BR 0 0 N N N 7.763 51.079 31.041 -3.584 0.152 -0.233 BR 33W 9 33W C C7 C 0 1 N N N 10.555 45.842 31.989 4.364 0.311 -0.212 C 33W 10 33W O O1 O 0 1 N N N 11.605 46.308 31.485 5.201 -0.553 -0.099 O 33W 11 33W OXT O2 O 0 1 N N N 10.152 46.055 33.155 4.719 1.604 -0.138 OXT 33W 12 33W H4 H1 H 0 1 N N N 5.756 48.666 31.045 -1.856 -2.303 0.423 H4 33W 13 33W H5 H2 H 0 1 N N N 6.478 46.220 30.486 0.645 -2.325 0.902 H5 33W 14 33W H H3 H 0 1 N N N 8.724 43.868 32.602 3.251 -2.089 -0.294 H 33W 15 33W H2 H4 H 0 1 N N N 7.864 45.147 32.063 1.893 -1.689 -1.168 H2 33W 16 33W HA H6 H 0 1 N N N 10.265 44.050 30.773 2.478 0.621 -1.160 HA 33W 17 33W HB3 H7 H 0 1 N N N 8.569 45.067 29.217 2.545 -0.713 1.583 HB3 33W 18 33W HB2 H8 H 0 1 N N N 10.123 45.966 29.264 2.289 1.027 1.312 HB2 33W 19 33W HXT H9 H 0 1 N N N 10.765 46.626 33.603 5.656 1.794 0.007 HXT 33W 20 # 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 33W CB C1 SING N N 1 33W CB CA SING N N 2 33W C1 S2 SING Y N 3 33W C1 C5 DOUB Y N 4 33W S2 C3 SING Y N 5 33W C5 C4 SING Y N 6 33W C3 C4 DOUB Y N 7 33W C3 BR SING N N 8 33W CA N SING N N 9 33W CA C SING N N 10 33W O C DOUB N N 11 33W C OXT SING N N 12 33W C4 H4 SING N N 13 33W C5 H5 SING N N 14 33W N H SING N N 15 33W N H2 SING N N 16 33W CA HA SING N N 17 33W CB HB3 SING N N 18 33W CB HB2 SING N N 19 33W OXT HXT SING N N 20 # 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 33W SMILES ACDLabs 12.01 "Brc1sc(cc1)CC(N)C(=O)O" 33W InChI InChI 1.03 "InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1" 33W InChIKey InChI 1.03 LKORPMMOJAJYLC-YFKPBYRVSA-N 33W SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1sc(Br)cc1)C(O)=O" 33W SMILES CACTVS 3.385 "N[CH](Cc1sc(Br)cc1)C(O)=O" 33W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(sc1C[C@@H](C(=O)O)N)Br" 33W SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(sc1CC(C(=O)O)N)Br" # 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 33W "SYSTEMATIC NAME" ACDLabs 12.01 "3-(5-bromothiophen-2-yl)-L-alanine" 33W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-(5-bromanylthiophen-2-yl)propanoic 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 33W "Create component" 2014-06-13 RCSB 33W "Modify descriptor" 2014-09-05 RCSB 33W "Initial release" 2014-11-12 RCSB #