data_SB6 # _chem_comp.id SB6 _chem_comp.name "4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "SB216995; PYRIDINYLIMIDAZOLE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 293.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SB6 _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 1BL6 _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 SB6 FA1 FA1 F 0 1 N N N 7.939 10.952 30.250 0.059 0.407 -5.718 FA1 SB6 1 SB6 CA1 CA1 C 0 1 Y N N 6.298 12.392 31.232 1.491 0.799 -3.872 CA1 SB6 2 SB6 CA2 CA2 C 0 1 Y N N 6.687 11.482 30.220 0.355 0.219 -4.413 CA2 SB6 3 SB6 CA3 CA3 C 0 1 Y N N 5.776 11.124 29.184 -0.482 -0.546 -3.618 CA3 SB6 4 SB6 CA4 CA4 C 0 1 Y N N 4.467 11.680 29.178 -0.182 -0.744 -2.286 CA4 SB6 5 SB6 CA5 CA5 C 0 1 Y N N 4.045 12.609 30.212 0.960 -0.163 -1.738 CA5 SB6 6 SB6 CA6 CA6 C 0 1 Y N N 4.996 12.949 31.230 1.797 0.611 -2.540 CA6 SB6 7 SB6 CB1 CB1 C 0 1 Y N N 0.271 9.103 28.864 -3.315 -0.948 1.003 CB1 SB6 8 SB6 NB2 NB2 N 0 1 Y N N 0.648 8.287 29.869 -3.783 0.183 0.512 NB2 SB6 9 SB6 CB3 CB3 C 0 1 Y N N 1.249 8.745 30.985 -2.985 1.147 0.091 CB3 SB6 10 SB6 CB4 CB4 C 0 1 Y N N 1.515 10.129 31.154 -1.615 1.009 0.148 CB4 SB6 11 SB6 CB5 CB5 C 0 1 Y N N 1.136 11.047 30.113 -1.074 -0.176 0.663 CB5 SB6 12 SB6 CB6 CB6 C 0 1 Y N N 0.499 10.501 28.943 -1.958 -1.175 1.092 CB6 SB6 13 SB6 NC1 NC1 N 0 1 Y N N 0.339 13.460 30.326 1.128 -0.599 1.881 NC1 SB6 14 SB6 CC2 CC2 C 0 1 Y N N 1.388 12.463 30.247 0.386 -0.371 0.744 CC2 SB6 15 SB6 CC3 CC3 C 0 1 Y N N 2.719 13.168 30.237 1.285 -0.368 -0.307 CC3 SB6 16 SB6 NC4 NC4 N 0 1 Y N N 2.503 14.556 30.321 2.509 -0.581 0.210 NC4 SB6 17 SB6 CC5 CC5 C 0 1 Y N N 1.132 14.606 30.364 2.418 -0.718 1.503 CC5 SB6 18 SB6 CD1 CD1 C 0 1 N N N -1.185 13.402 30.341 0.612 -0.691 3.250 CD1 SB6 19 SB6 CE1 CE1 C 0 1 N N N -1.838 13.298 28.907 0.612 0.698 3.889 CE1 SB6 20 SB6 CE2 CE2 C 0 1 N N N -1.004 13.446 27.607 0.105 0.813 5.328 CE2 SB6 21 SB6 CE3 CE3 C 0 1 N N N -1.932 14.578 28.058 1.599 0.951 5.030 CE3 SB6 22 SB6 HCA1 HCA1 H 0 0 N N N 7.012 12.668 32.025 2.139 1.398 -4.495 HCA1 SB6 23 SB6 HCA3 HCA3 H 0 0 N N N 6.082 10.420 28.391 -1.367 -0.995 -4.044 HCA3 SB6 24 SB6 HCA4 HCA4 H 0 0 N N N 3.776 11.389 28.368 -0.833 -1.344 -1.668 HCA4 SB6 25 SB6 HCA6 HCA6 H 0 0 N N N 4.719 13.655 32.030 2.684 1.062 -2.120 HCA6 SB6 26 SB6 HCB1 HCB1 H 0 0 N N N -0.215 8.634 27.991 -4.005 -1.709 1.336 HCB1 SB6 27 SB6 HCB3 HCB3 H 0 0 N N N 1.519 7.997 31.749 -3.412 2.057 -0.303 HCB3 SB6 28 SB6 HCB4 HCB4 H 0 0 N N N 2.006 10.483 32.075 -0.969 1.802 -0.196 HCB4 SB6 29 SB6 HCB6 HCB6 H 0 0 N N N 0.186 11.152 28.109 -1.583 -2.104 1.495 HCB6 SB6 30 SB6 HCC5 HCC5 H 0 0 N N N 0.652 15.597 30.431 3.248 -0.898 2.170 HCC5 SB6 31 SB6 HCD1 1HCD H 0 0 N N N -1.538 12.569 30.993 -0.404 -1.082 3.229 HCD1 SB6 32 SB6 HCD2 2HCD H 0 0 N N N -1.604 14.270 30.900 1.246 -1.359 3.833 HCD2 SB6 33 SB6 HCE1 HCE1 H 0 0 N N N -2.537 12.517 29.285 0.400 1.526 3.213 HCE1 SB6 34 SB6 HE21 1HE2 H 0 0 N N N 0.078 13.367 27.350 -0.439 1.718 5.599 HE21 SB6 35 SB6 HE22 2HE2 H 0 0 N N N -0.884 12.848 26.673 -0.227 -0.100 5.819 HE22 SB6 36 SB6 HE31 1HE3 H 0 0 N N N -2.767 15.141 27.581 2.250 0.128 5.325 HE31 SB6 37 SB6 HE32 2HE3 H 0 0 N N N -1.797 15.665 28.263 2.038 1.946 5.104 HE32 SB6 38 # # 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 SB6 FA1 CA2 SING N N 1 SB6 CA1 CA2 DOUB Y N 2 SB6 CA1 CA6 SING Y N 3 SB6 CA1 HCA1 SING N N 4 SB6 CA2 CA3 SING Y N 5 SB6 CA3 CA4 DOUB Y N 6 SB6 CA3 HCA3 SING N N 7 SB6 CA4 CA5 SING Y N 8 SB6 CA4 HCA4 SING N N 9 SB6 CA5 CA6 DOUB Y N 10 SB6 CA5 CC3 SING Y N 11 SB6 CA6 HCA6 SING N N 12 SB6 CB1 NB2 DOUB Y N 13 SB6 CB1 CB6 SING Y N 14 SB6 CB1 HCB1 SING N N 15 SB6 NB2 CB3 SING Y N 16 SB6 CB3 CB4 DOUB Y N 17 SB6 CB3 HCB3 SING N N 18 SB6 CB4 CB5 SING Y N 19 SB6 CB4 HCB4 SING N N 20 SB6 CB5 CB6 DOUB Y N 21 SB6 CB5 CC2 SING Y N 22 SB6 CB6 HCB6 SING N N 23 SB6 NC1 CC2 SING Y N 24 SB6 NC1 CC5 SING Y N 25 SB6 NC1 CD1 SING N N 26 SB6 CC2 CC3 DOUB Y N 27 SB6 CC3 NC4 SING Y N 28 SB6 NC4 CC5 DOUB Y N 29 SB6 CC5 HCC5 SING N N 30 SB6 CD1 CE1 SING N N 31 SB6 CD1 HCD1 SING N N 32 SB6 CD1 HCD2 SING N N 33 SB6 CE1 CE2 SING N N 34 SB6 CE1 CE3 SING N N 35 SB6 CE1 HCE1 SING N N 36 SB6 CE2 CE3 SING N N 37 SB6 CE2 HE21 SING N N 38 SB6 CE2 HE22 SING N N 39 SB6 CE3 HE31 SING N N 40 SB6 CE3 HE32 SING N N 41 # # 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 SB6 SMILES ACDLabs 10.04 "Fc4ccc(c1ncn(c1c2ccncc2)CC3CC3)cc4" SB6 SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(cc1)c2ncn(CC3CC3)c2c4ccncc4" SB6 SMILES CACTVS 3.341 "Fc1ccc(cc1)c2ncn(CC3CC3)c2c4ccncc4" SB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccncc4)F" SB6 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccncc4)F" SB6 InChI InChI 1.03 "InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2" SB6 InChIKey InChI 1.03 ROKOFZNQCIIJMI-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 SB6 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine" SB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SB6 "Create component" 1999-07-08 RCSB SB6 "Modify aromatic_flag" 2011-06-04 RCSB SB6 "Modify descriptor" 2011-06-04 RCSB SB6 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SB6 SB216995 ? ? 2 SB6 PYRIDINYLIMIDAZOLE ? ? ##