data_4BT # _chem_comp.id 4BT _chem_comp.name "2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 282.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BT _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 1D1X _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 4BT CA CA C 0 1 N N N 1.791 9.226 68.755 0.167 0.000 -3.683 CA 4BT 1 4BT CB CB C 0 1 N N N 1.201 7.896 69.235 1.248 0.001 -2.601 CB 4BT 2 4BT C4 C4 C 0 1 Y N N -0.630 5.601 65.951 -0.593 0.000 1.252 C4 4BT 3 4BT C5 C5 C 0 1 Y N N -1.384 5.952 67.111 -0.295 -1.196 0.629 C5 4BT 4 4BT C6 C6 C 0 1 Y N N -0.791 6.689 68.147 0.301 -1.196 -0.618 C6 4BT 5 4BT C1 C1 C 0 1 Y N N 0.574 7.094 68.050 0.598 0.000 -1.241 C1 4BT 6 4BT C2 C2 C 0 1 Y N N 1.334 6.750 66.885 0.298 1.197 -0.618 C2 4BT 7 4BT C3 C3 C 0 1 Y N N 0.728 6.011 65.852 -0.301 1.197 0.627 C3 4BT 8 4BT CD CD C 0 1 N N N -1.251 4.789 64.785 -1.243 -0.000 2.612 CD 4BT 9 4BT CC CC C 0 1 N N N -1.198 3.429 64.930 -0.162 -0.000 3.694 CC 4BT 10 4BT "N1'" "N1'" N 0 1 N N N 1.736 0.703 65.953 0.357 -0.000 7.721 "N1'" 4BT 11 4BT "C'" "C'" C 0 1 N N N 0.569 1.313 65.893 0.490 -0.000 6.352 "C'" 4BT 12 4BT "S'" "S'" S 0 1 N N N 0.437 2.680 64.815 -0.942 -0.000 5.327 "S'" 4BT 13 4BT "N2'" "N2'" N 0 1 N N N -0.480 0.954 66.642 1.678 0.000 5.812 "N2'" 4BT 14 4BT N1 N1 N 0 1 N N N -0.421 11.678 66.328 -0.351 -0.000 -7.710 N1 4BT 15 4BT C C C 0 1 N N N -0.019 10.573 66.912 -0.484 -0.000 -6.341 C 4BT 16 4BT S S S 0 1 N N N 0.669 10.599 68.517 0.948 0.000 -5.316 S 4BT 17 4BT N2 N2 N 0 1 N N N -0.130 9.435 66.264 -1.672 -0.001 -5.801 N2 4BT 18 4BT HCA1 1HCA H 0 0 N N N 2.608 9.535 69.447 -0.451 -0.890 -3.577 HCA1 4BT 19 4BT HCA2 2HCA H 0 0 N N N 2.365 9.054 67.814 -0.453 0.889 -3.577 HCA2 4BT 20 4BT HCB1 1HCB H 0 0 N N N 1.955 7.288 69.786 1.868 0.891 -2.707 HCB1 4BT 21 4BT HCB2 2HCB H 0 0 N N N 0.467 8.047 70.060 1.869 -0.888 -2.706 HCB2 4BT 22 4BT H51 1H5 H 0 1 N N N -2.440 5.649 67.208 -0.527 -2.132 1.116 H51 4BT 23 4BT H61 1H6 H 0 1 N N N -1.394 6.948 69.032 0.535 -2.131 -1.105 H61 4BT 24 4BT H21 1H2 H 0 1 N N N 2.389 7.055 66.783 0.530 2.133 -1.105 H21 4BT 25 4BT H31 1H3 H 0 1 N N N 1.321 5.751 64.959 -0.535 2.132 1.113 H31 4BT 26 4BT HCD1 1HCD H 0 0 N N N -2.302 5.115 64.607 -1.863 -0.890 2.718 HCD1 4BT 27 4BT HCD2 2HCD H 0 0 N N N -0.786 5.090 63.817 -1.864 0.889 2.718 HCD2 4BT 28 4BT HCC1 1HCC H 0 0 N N N -1.681 3.132 65.889 0.457 0.890 3.588 HCC1 4BT 29 4BT HCC2 2HCC H 0 0 N N N -1.887 2.944 64.199 0.458 -0.889 3.588 HCC2 4BT 30 4BT "H1'1" "1H1'" H 0 0 N N N 1.813 -0.095 66.582 1.147 0.000 8.285 "H1'1" 4BT 31 4BT "H1'2" "2H1'" H 0 0 N N N 2.462 1.382 66.177 -0.525 0.003 8.123 "H1'2" 4BT 32 4BT "HN2'" "HN2'" H 0 0 N N N -1.116 1.509 66.071 1.771 0.000 4.846 "HN2'" 4BT 33 4BT HN11 1HN1 H 0 0 N N N -0.822 11.662 65.390 -1.140 -0.001 -8.274 HN11 4BT 34 4BT HN12 2HN1 H 0 0 N N N 0.358 12.336 66.327 0.532 0.000 -8.111 HN12 4BT 35 4BT HN21 1HN2 H 0 0 N N N -0.938 9.068 66.766 -2.461 -0.002 -6.366 HN21 4BT 36 # # 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 4BT CA CB SING N N 1 4BT CA S SING N N 2 4BT CA HCA1 SING N N 3 4BT CA HCA2 SING N N 4 4BT CB C1 SING N N 5 4BT CB HCB1 SING N N 6 4BT CB HCB2 SING N N 7 4BT C4 C5 DOUB Y N 8 4BT C4 C3 SING Y N 9 4BT C4 CD SING N N 10 4BT C5 C6 SING Y N 11 4BT C5 H51 SING N N 12 4BT C6 C1 DOUB Y N 13 4BT C6 H61 SING N N 14 4BT C1 C2 SING Y N 15 4BT C2 C3 DOUB Y N 16 4BT C2 H21 SING N N 17 4BT C3 H31 SING N N 18 4BT CD CC SING N N 19 4BT CD HCD1 SING N N 20 4BT CD HCD2 SING N N 21 4BT CC "S'" SING N N 22 4BT CC HCC1 SING N N 23 4BT CC HCC2 SING N N 24 4BT "N1'" "C'" SING N N 25 4BT "N1'" "H1'1" SING N N 26 4BT "N1'" "H1'2" SING N N 27 4BT "C'" "S'" SING N N 28 4BT "C'" "N2'" DOUB N Z 29 4BT "N2'" "HN2'" SING N N 30 4BT N1 C SING N N 31 4BT N1 HN11 SING N N 32 4BT N1 HN12 SING N N 33 4BT C S SING N N 34 4BT C N2 DOUB N N 35 4BT N2 HN21 SING N N 36 # # 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 4BT SMILES ACDLabs 10.04 "S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N" 4BT SMILES_CANONICAL CACTVS 3.341 "NC(=N)SCCc1ccc(CCSC(N)=N)cc1" 4BT SMILES CACTVS 3.341 "NC(=N)SCCc1ccc(CCSC(N)=N)cc1" 4BT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\SCCc1ccc(cc1)CCSC(=N)N" 4BT SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)SCCc1ccc(cc1)CCSC(=N)N" 4BT InChI InChI 1.03 "InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)" 4BT InChIKey InChI 1.03 FZWGDUUJDZCYJR-UHFFFAOYSA-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 4BT "SYSTEMATIC NAME" ACDLabs 10.04 "benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)" 4BT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BT "Create component" 1999-09-23 RCSB 4BT "Modify descriptor" 2011-06-04 RCSB 4BT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4BT _pdbx_chem_comp_synonyms.name "S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##