data_5BM # _chem_comp.id 5BM _chem_comp.name "(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-13 _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 380.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BM _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 3EQH _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 5BM C01 C01 C 0 1 N N N -1.393 57.214 33.810 0.554 1.381 -0.030 C01 5BM 1 5BM C02 C02 C 0 1 N N N -0.303 56.297 33.879 0.534 2.658 0.618 C02 5BM 2 5BM N03 N03 N 0 1 N N N 0.578 55.565 33.935 0.518 3.670 1.132 N03 5BM 3 5BM C04 C04 C 0 1 N N N -2.605 56.698 33.533 1.710 0.620 -0.024 C04 5BM 4 5BM N05 N05 N 0 1 N N N -3.814 57.341 33.422 1.706 -0.642 -0.574 N05 5BM 5 5BM S06 S06 S 0 1 N N N -2.768 54.950 33.291 3.186 1.266 0.689 S06 5BM 6 5BM C07 C07 C 0 1 Y N N -3.705 54.644 31.811 4.240 -0.138 0.536 C07 5BM 7 5BM C08 C08 C 0 1 Y N N -4.821 53.763 31.845 4.797 -0.463 -0.700 C08 5BM 8 5BM C09 C09 C 0 1 Y N N -5.549 53.510 30.660 5.625 -1.570 -0.813 C09 5BM 9 5BM C10 C10 C 0 1 Y N N -5.160 54.117 29.459 5.896 -2.346 0.298 C10 5BM 10 5BM C11 C11 C 0 1 Y N N -4.048 54.989 29.423 5.344 -2.024 1.524 C11 5BM 11 5BM C12 C12 C 0 1 Y N N -3.320 55.247 30.595 4.522 -0.920 1.647 C12 5BM 12 5BM N13 N13 N 0 1 N N N -5.211 53.170 32.985 4.521 0.324 -1.824 N13 5BM 13 5BM C21 C21 C 0 1 N N N -1.174 58.479 34.454 -0.667 0.870 -0.704 C21 5BM 14 5BM C22 C22 C 0 1 N N N -2.002 58.730 35.589 -1.176 1.537 -1.865 C22 5BM 15 5BM N23 N23 N 0 1 N N N -2.719 58.891 36.504 -1.579 2.066 -2.786 N23 5BM 16 5BM C24 C24 C 0 1 N N N -0.073 59.234 34.207 -1.313 -0.249 -0.211 C24 5BM 17 5BM N25 N25 N 0 1 N N N 0.836 59.121 33.146 -0.896 -0.819 0.971 N25 5BM 18 5BM S26 S26 S 0 1 N N N 0.396 60.536 35.257 -2.670 -0.944 -1.094 S26 5BM 19 5BM C27 C27 C 0 1 Y N N 1.236 61.750 34.337 -3.976 -0.611 0.041 C27 5BM 20 5BM C28 C28 C 0 1 Y N N 0.512 62.755 33.610 -5.255 -1.115 -0.197 C28 5BM 21 5BM C29 C29 C 0 1 Y N N 1.248 63.726 32.901 -6.279 -0.850 0.701 C29 5BM 22 5BM C30 C30 C 0 1 Y N N 2.668 63.681 32.930 -6.030 -0.087 1.827 C30 5BM 23 5BM C31 C31 C 0 1 Y N N 3.347 62.694 33.661 -4.763 0.413 2.062 C31 5BM 24 5BM C32 C32 C 0 1 Y N N 2.634 61.737 34.362 -3.735 0.148 1.177 C32 5BM 25 5BM N33 N33 N 0 1 N N N -0.836 62.792 33.587 -5.505 -1.887 -1.337 N33 5BM 26 5BM HN05 HN05 H 0 0 N N N -4.194 57.497 34.334 0.919 -0.966 -1.040 HN05 5BM 27 5BM HN0A HN0A H 0 0 N N N -3.684 58.219 32.961 2.491 -1.207 -0.496 HN0A 5BM 28 5BM H09 H09 H 0 1 N N N -6.404 52.850 30.681 6.058 -1.825 -1.769 H09 5BM 29 5BM H10 H10 H 0 1 N N N -5.714 53.917 28.554 6.542 -3.208 0.208 H10 5BM 30 5BM H11 H11 H 0 1 N N N -3.759 55.457 28.494 5.558 -2.635 2.388 H11 5BM 31 5BM H12 H12 H 0 1 N N N -2.465 55.907 30.566 4.096 -0.668 2.607 H12 5BM 32 5BM HN13 HN13 H 0 0 N N N -5.308 52.186 32.833 3.941 1.098 -1.743 HN13 5BM 33 5BM HN1A HN1A H 0 0 N N N -4.526 53.332 33.696 4.909 0.097 -2.683 HN1A 5BM 34 5BM HN25 HN25 H 0 0 N N N 0.337 59.094 32.280 -0.201 -0.393 1.496 HN25 5BM 35 5BM HN2A HN2A H 0 0 N N N 1.453 59.908 33.151 -1.297 -1.647 1.278 HN2A 5BM 36 5BM H29 H29 H 0 1 N N N 0.738 64.496 32.342 -7.270 -1.238 0.520 H29 5BM 37 5BM H30 H30 H 0 1 N N N 3.234 64.419 32.380 -6.828 0.119 2.524 H30 5BM 38 5BM H31 H31 H 0 1 N N N 4.427 62.681 33.677 -4.574 1.009 2.943 H31 5BM 39 5BM H32 H32 H 0 1 N N N 3.157 60.981 34.928 -2.745 0.536 1.367 H32 5BM 40 5BM HN33 HN33 H 0 0 N N N -1.186 62.801 34.524 -4.788 -2.071 -1.964 HN33 5BM 41 5BM HN3A HN3A H 0 0 N N N -1.139 63.617 33.110 -6.394 -2.237 -1.501 HN3A 5BM 42 # 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 5BM C01 C02 SING N N 1 5BM C01 C04 DOUB N Z 2 5BM C01 C21 SING N N 3 5BM C02 N03 TRIP N N 4 5BM C04 N05 SING N N 5 5BM C04 S06 SING N N 6 5BM S06 C07 SING N N 7 5BM C07 C08 DOUB Y N 8 5BM C07 C12 SING Y N 9 5BM C08 C09 SING Y N 10 5BM C08 N13 SING N N 11 5BM C09 C10 DOUB Y N 12 5BM C10 C11 SING Y N 13 5BM C11 C12 DOUB Y N 14 5BM C21 C22 SING N N 15 5BM C21 C24 DOUB N N 16 5BM C22 N23 TRIP N N 17 5BM C24 N25 SING N N 18 5BM C24 S26 SING N N 19 5BM S26 C27 SING N N 20 5BM C27 C28 DOUB Y N 21 5BM C27 C32 SING Y N 22 5BM C28 C29 SING Y N 23 5BM C28 N33 SING N Z 24 5BM C29 C30 DOUB Y N 25 5BM C30 C31 SING Y N 26 5BM C31 C32 DOUB Y N 27 5BM N05 HN05 SING N N 28 5BM N05 HN0A SING N N 29 5BM C09 H09 SING N N 30 5BM C10 H10 SING N N 31 5BM C11 H11 SING N N 32 5BM C12 H12 SING N N 33 5BM N13 HN13 SING N N 34 5BM N13 HN1A SING N N 35 5BM N25 HN25 SING N N 36 5BM N25 HN2A SING N N 37 5BM C29 H29 SING N N 38 5BM C30 H30 SING N N 39 5BM C31 H31 SING N N 40 5BM C32 H32 SING N N 41 5BM N33 HN33 SING N N 42 5BM N33 HN3A SING N N 43 # 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 5BM SMILES ACDLabs 10.04 "N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N" 5BM SMILES_CANONICAL CACTVS 3.341 "N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N" 5BM SMILES CACTVS 3.341 "NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc2ccccc2N" 5BM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N" 5BM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N)C#N)N" 5BM InChI InChI 1.03 "InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+" 5BM InChIKey InChI 1.03 DVEXZJFMOKTQEZ-JYFOCSDGSA-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 5BM "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile" 5BM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z)-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylidene]butanedinitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BM "Create component" 2008-10-13 RCSB 5BM "Modify aromatic_flag" 2011-06-04 RCSB 5BM "Modify descriptor" 2011-06-04 RCSB #