data_H38 # _chem_comp.id H38 _chem_comp.name "N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 N4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-26 _chem_comp.pdbx_modified_date 2014-02-07 _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 402.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H38 _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 4KCH _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 H38 N26 N26 N 0 1 N N N 4.658 2.331 28.480 -4.645 -1.957 -0.754 N26 H38 1 H38 C26 C26 C 0 1 N N N 4.573 3.448 27.754 -5.014 -0.819 -0.229 C26 H38 2 H38 C25 C25 C 0 1 Y N N 3.765 4.602 28.246 -6.437 -0.447 -0.207 C25 H38 3 H38 S21 S21 S 0 1 Y N N 2.120 4.290 28.681 -7.090 1.046 0.454 S21 H38 4 H38 C22 C22 C 0 1 Y N N 1.773 5.925 29.150 -8.682 0.585 0.047 C22 H38 5 H38 C23 C23 C 0 1 Y N N 2.946 6.660 28.963 -8.696 -0.613 -0.544 C23 H38 6 H38 C24 C24 C 0 1 Y N N 4.048 5.949 28.463 -7.460 -1.201 -0.701 C24 H38 7 H38 N27 N27 N 0 1 N N N 5.208 3.593 26.592 -4.069 0.034 0.306 N27 H38 8 H38 C31 C31 C 0 1 Y N N 5.918 2.654 25.918 -2.739 -0.382 0.422 C31 H38 9 H38 C36 C36 C 0 1 Y N N 7.273 2.898 25.638 -1.708 0.517 0.188 C36 H38 10 H38 C32 C32 C 0 1 Y N N 5.304 1.485 25.457 -2.448 -1.693 0.778 C32 H38 11 H38 C33 C33 C 0 1 Y N N 6.038 0.535 24.745 -1.135 -2.107 0.894 C33 H38 12 H38 C34 C34 C 0 1 Y N N 7.387 0.775 24.479 -0.104 -1.220 0.657 C34 H38 13 H38 C35 C35 C 0 1 Y N N 8.000 1.949 24.917 -0.386 0.099 0.305 C35 H38 14 H38 C15 C15 C 0 1 Y N N 9.437 2.178 24.622 0.722 1.054 0.050 C15 H38 15 H38 C14 C14 C 0 1 Y N N 9.871 3.479 24.369 0.440 2.372 -0.302 C14 H38 16 H38 C13 C13 C 0 1 Y N N 11.219 3.682 24.079 1.471 3.260 -0.539 C13 H38 17 H38 C12 C12 C 0 1 Y N N 12.107 2.602 24.069 2.784 2.845 -0.428 C12 H38 18 H38 C16 C16 C 0 1 Y N N 10.312 1.097 24.604 2.045 0.636 0.168 C16 H38 19 H38 C11 C11 C 0 1 Y N N 11.668 1.300 24.341 3.075 1.531 -0.078 C11 H38 20 H38 N07 N07 N 0 1 N N N 12.541 0.236 24.347 4.405 1.114 0.032 N07 H38 21 H38 C06 C06 C 0 1 N N N 13.564 0.126 23.496 4.789 -0.112 -0.475 C06 H38 22 H38 N06 N06 N 0 1 N N N 14.627 -0.624 23.757 3.939 -0.830 -1.161 N06 H38 23 H38 C05 C05 C 0 1 Y N N 13.480 0.902 22.231 6.154 -0.609 -0.244 C05 H38 24 H38 S01 S01 S 0 1 Y N N 14.985 1.565 21.774 7.408 0.235 0.654 S01 H38 25 H38 C02 C02 C 0 1 Y N N 14.374 2.379 20.363 8.518 -1.032 0.387 C02 H38 26 H38 C03 C03 C 0 1 Y N N 13.009 2.089 20.354 7.961 -2.011 -0.332 C03 H38 27 H38 C04 C04 C 0 1 Y N N 12.479 1.289 21.363 6.647 -1.799 -0.687 C04 H38 28 H38 H1 H1 H 0 1 N N N 4.136 2.396 29.330 -5.309 -2.557 -1.129 H1 H38 29 H38 H2 H2 H 0 1 N N N 0.830 6.302 29.517 -9.561 1.182 0.242 H2 H38 30 H38 H3 H3 H 0 1 N N N 3.002 7.714 29.190 -9.608 -1.084 -0.879 H3 H38 31 H38 H4 H4 H 0 1 N N N 5.011 6.397 28.268 -7.315 -2.165 -1.165 H4 H38 32 H38 H5 H5 H 0 1 N N N 5.155 4.497 26.168 -4.327 0.921 0.600 H5 H38 33 H38 H6 H6 H 0 1 N N N 7.746 3.808 25.976 -1.931 1.538 -0.085 H6 H38 34 H38 H7 H7 H 0 1 N N N 4.255 1.316 25.653 -3.251 -2.391 0.964 H7 H38 35 H38 H8 H8 H 0 1 N N N 5.568 -0.375 24.404 -0.914 -3.127 1.171 H8 H38 36 H38 H9 H9 H 0 1 N N N 7.962 0.045 23.929 0.921 -1.547 0.749 H9 H38 37 H38 H10 H10 H 0 1 N N N 9.180 4.308 24.397 -0.585 2.700 -0.390 H10 H38 38 H38 H11 H11 H 0 1 N N N 11.579 4.677 23.861 1.251 4.281 -0.812 H11 H38 39 H38 H12 H12 H 0 1 N N N 13.150 2.775 23.848 3.588 3.542 -0.615 H12 H38 40 H38 H13 H13 H 0 1 N N N 9.942 0.100 24.794 2.268 -0.384 0.445 H13 H38 41 H38 H14 H14 H 0 1 N N N 12.402 -0.490 25.021 5.058 1.686 0.465 H14 H38 42 H38 H15 H15 H 0 1 N N N 14.557 -1.077 24.646 3.080 -0.457 -1.411 H15 H38 43 H38 H16 H16 H 0 1 N N N 14.927 2.975 19.653 9.535 -1.041 0.749 H16 H38 44 H38 H17 H17 H 0 1 N N N 12.372 2.480 19.575 8.500 -2.905 -0.609 H17 H38 45 H38 H18 H18 H 0 1 N N N 11.439 1.012 21.453 6.068 -2.503 -1.267 H18 H38 46 # 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 H38 C03 C02 DOUB Y N 1 H38 C03 C04 SING Y N 2 H38 C02 S01 SING Y N 3 H38 C04 C05 DOUB Y N 4 H38 S01 C05 SING Y N 5 H38 C05 C06 SING N N 6 H38 C06 N06 DOUB N N 7 H38 C06 N07 SING N N 8 H38 C12 C13 DOUB Y N 9 H38 C12 C11 SING Y N 10 H38 C13 C14 SING Y N 11 H38 C11 N07 SING N N 12 H38 C11 C16 DOUB Y N 13 H38 C14 C15 DOUB Y N 14 H38 C34 C33 DOUB Y N 15 H38 C34 C35 SING Y N 16 H38 C16 C15 SING Y N 17 H38 C15 C35 SING N N 18 H38 C33 C32 SING Y N 19 H38 C35 C36 DOUB Y N 20 H38 C32 C31 DOUB Y N 21 H38 C36 C31 SING Y N 22 H38 C31 N27 SING N N 23 H38 N27 C26 SING N N 24 H38 C26 C25 SING N N 25 H38 C26 N26 DOUB N N 26 H38 C25 C24 DOUB Y N 27 H38 C25 S21 SING Y N 28 H38 C24 C23 SING Y N 29 H38 S21 C22 SING Y N 30 H38 C23 C22 DOUB Y N 31 H38 N26 H1 SING N N 32 H38 C22 H2 SING N N 33 H38 C23 H3 SING N N 34 H38 C24 H4 SING N N 35 H38 N27 H5 SING N N 36 H38 C36 H6 SING N N 37 H38 C32 H7 SING N N 38 H38 C33 H8 SING N N 39 H38 C34 H9 SING N N 40 H38 C14 H10 SING N N 41 H38 C13 H11 SING N N 42 H38 C12 H12 SING N N 43 H38 C16 H13 SING N N 44 H38 N07 H14 SING N N 45 H38 N06 H15 SING N N 46 H38 C02 H16 SING N N 47 H38 C03 H17 SING N N 48 H38 C04 H18 SING N N 49 # 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 H38 SMILES ACDLabs 12.01 "s1cccc1C(=[N@H])Nc2cccc(c2)c3cc(ccc3)NC(=[N@H])c4sccc4" H38 InChI InChI 1.03 "InChI=1S/C22H18N4S2/c23-21(19-9-3-11-27-19)25-17-7-1-5-15(13-17)16-6-2-8-18(14-16)26-22(24)20-10-4-12-28-20/h1-14H,(H2,23,25)(H2,24,26)" H38 InChIKey InChI 1.03 ACHJMDNIBGAZJH-UHFFFAOYSA-N H38 SMILES_CANONICAL CACTVS 3.370 "N=C(Nc1cccc(c1)c2cccc(NC(=N)c3sccc3)c2)c4sccc4" H38 SMILES CACTVS 3.370 "N=C(Nc1cccc(c1)c2cccc(NC(=N)c3sccc3)c2)c4sccc4" H38 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\Nc1cc(ccc1)c2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4" H38 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=N)c2cccs2)c3cccc(c3)NC(=N)c4cccs4" # 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 H38 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide" H38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]phenyl]thiophene-2-carboximidamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H38 "Create component" 2013-04-26 RCSB H38 "Initial release" 2014-02-12 RCSB #