data_BPE # _chem_comp.id BPE _chem_comp.name "(2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms S-PROPYLAMINE-L-CYSTEINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-20 _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 164.269 _chem_comp.one_letter_code C _chem_comp.three_letter_code BPE _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 1ZPG _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 BPE N N N 0 1 N N N 4.708 49.910 15.384 -2.548 -1.320 -0.563 N BPE 1 BPE CA CA C 0 1 N N R 3.821 48.798 15.725 -2.423 -0.079 0.213 CA BPE 2 BPE CB CB C 0 1 N N N 4.406 47.454 15.280 -1.086 0.592 -0.109 CB BPE 3 BPE SG SG S 0 1 N N N 6.204 47.538 15.018 0.272 -0.531 0.323 SG BPE 4 BPE C05 C05 C 0 1 N N N 6.580 45.755 15.051 1.691 0.496 -0.150 C05 BPE 5 BPE C C C 0 1 N N N 3.551 48.779 17.231 -3.569 0.868 -0.151 C BPE 6 BPE O O O 0 1 N N N 4.195 49.503 17.988 -4.811 0.290 0.256 O BPE 7 BPE C08 C08 C 0 1 N N N 7.067 45.285 13.671 2.988 -0.266 0.131 C08 BPE 8 BPE C09 C09 C 0 1 N N N 6.078 44.305 13.016 4.185 0.600 -0.268 C09 BPE 9 BPE N10 N10 N 0 1 N N N 6.759 43.305 12.220 5.430 -0.131 0.003 N10 BPE 10 BPE HN1 1HN H 0 1 N N N 4.318 50.804 15.680 -3.479 -1.671 -0.401 HN1 BPE 11 BPE HN2 2HN H 0 1 N N N 4.936 49.913 14.389 -2.502 -1.059 -1.537 HN2 BPE 12 BPE HA HA H 0 1 N N N 2.860 48.951 15.180 -2.467 -0.310 1.277 HA BPE 13 BPE HB1 1HB H 0 1 N N N 4.140 46.642 15.996 -0.993 1.512 0.467 HB1 BPE 14 BPE HB2 2HB H 0 1 N N N 3.884 47.067 14.373 -1.042 0.823 -1.173 HB2 BPE 15 BPE H051 1H05 H 0 0 N N N 7.306 45.498 15.857 1.680 1.420 0.427 H051 BPE 16 BPE H052 2H05 H 0 0 N N N 5.712 45.154 15.412 1.631 0.730 -1.213 H052 BPE 17 BPE H1 1H H 0 1 N N N 2.466 48.978 17.394 -3.427 1.821 0.357 H1 BPE 18 BPE H2 2H H 0 1 N Y N 3.643 47.727 17.589 -3.579 1.028 -1.229 H2 BPE 19 BPE HO HO H 0 1 N N N 4.027 49.491 18.923 -5.505 0.917 0.009 HO BPE 20 BPE H081 1H08 H 0 0 N N N 7.283 46.150 13.001 3.000 -1.190 -0.446 H081 BPE 21 BPE H082 2H08 H 0 0 N N N 8.091 44.848 13.730 3.048 -0.501 1.194 H082 BPE 22 BPE H091 1H09 H 0 0 N N N 5.410 43.834 13.774 4.174 1.524 0.310 H091 BPE 23 BPE H092 2H09 H 0 0 N N N 5.308 44.845 12.417 4.125 0.835 -1.331 H092 BPE 24 BPE H101 1H10 H 0 0 N N N 6.103 42.655 11.785 6.188 0.474 -0.275 H101 BPE 25 BPE H102 2H10 H 0 0 N N N 7.463 42.810 12.767 5.493 -0.236 1.004 H102 BPE 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 BPE N CA SING N N 1 BPE N HN1 SING N N 2 BPE N HN2 SING N N 3 BPE CA CB SING N N 4 BPE CA C SING N N 5 BPE CA HA SING N N 6 BPE CB SG SING N N 7 BPE CB HB1 SING N N 8 BPE CB HB2 SING N N 9 BPE SG C05 SING N N 10 BPE C05 C08 SING N N 11 BPE C05 H051 SING N N 12 BPE C05 H052 SING N N 13 BPE C O SING N N 14 BPE C H1 SING N N 15 BPE C H2 SING N N 16 BPE O HO SING N N 17 BPE C08 C09 SING N N 18 BPE C08 H081 SING N N 19 BPE C08 H082 SING N N 20 BPE C09 N10 SING N N 21 BPE C09 H091 SING N N 22 BPE C09 H092 SING N N 23 BPE N10 H101 SING N N 24 BPE N10 H102 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 BPE SMILES ACDLabs 10.04 "OCC(N)CSCCCN" BPE SMILES_CANONICAL CACTVS 3.341 "NCCCSC[C@H](N)CO" BPE SMILES CACTVS 3.341 "NCCCSC[CH](N)CO" BPE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CN)CSC[C@@H](CO)N" BPE SMILES "OpenEye OEToolkits" 1.5.0 "C(CN)CSCC(CO)N" BPE InChI InChI 1.03 "InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1" BPE InChIKey InChI 1.03 RYOVYWMBACBGOD-ZCFIWIBFSA-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 BPE "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol" BPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(3-aminopropylsulfanyl)propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BPE "Create component" 2005-05-20 RCSB BPE "Modify descriptor" 2011-06-04 RCSB BPE "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BPE _pdbx_chem_comp_synonyms.name S-PROPYLAMINE-L-CYSTEINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##