data_2IH # _chem_comp.id 2IH _chem_comp.name "1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,6-DI(IMIDAZOL-1-YL)HEXANE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-29 _chem_comp.pdbx_modified_date 2021-03-13 _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 218.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2IH _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 2IH C1 C1 C 0 1 Y N N -9.067 -7.590 -1.698 -5.058 -1.105 0.063 C1 2IH 1 2IH C5 C5 C 0 1 Y N N -8.216 -6.526 -1.591 -6.212 -0.654 -0.466 C5 2IH 2 2IH N4 N4 N 0 1 Y N N -8.210 -6.134 -0.319 -6.178 0.687 -0.450 N4 2IH 3 2IH C3 C3 C 0 1 Y N N -9.017 -6.975 0.353 -5.051 1.083 0.073 C3 2IH 4 2IH N2 N2 N 0 1 Y N N -9.564 -7.840 -0.491 -4.320 -0.004 0.401 N2 2IH 5 2IH C6 C6 C 0 1 N N N -10.519 -8.895 -0.145 -2.988 -0.004 1.011 C6 2IH 6 2IH C7 C7 C 0 1 N N N -11.803 -8.799 -0.982 -1.923 -0.004 -0.088 C7 2IH 7 2IH C8 C8 C 0 1 N N N -12.887 -9.626 -0.323 -0.532 -0.004 0.550 C8 2IH 8 2IH C9 C9 C 0 1 N N N -13.431 -10.730 -1.221 0.532 -0.004 -0.550 C9 2IH 9 2IH C10 C10 C 0 1 N N N -14.627 -11.358 -0.510 1.923 -0.004 0.088 C10 2IH 10 2IH C11 C11 C 0 1 N N N -15.008 -12.733 -1.068 2.988 -0.004 -1.011 C11 2IH 11 2IH N12 N12 N 0 1 Y N N -15.891 -13.457 -0.129 4.320 -0.004 -0.401 N12 2IH 12 2IH C16 C16 C 0 1 Y N N -16.785 -14.414 -0.455 5.051 1.083 -0.073 C16 2IH 13 2IH C13 C13 C 0 1 Y N N -15.946 -13.281 1.198 5.058 -1.105 -0.063 C13 2IH 14 2IH C14 C14 C 0 1 Y N N -16.895 -14.138 1.712 6.212 -0.654 0.466 C14 2IH 15 2IH N15 N15 N 0 1 Y N N -17.396 -14.839 0.678 6.178 0.687 0.450 N15 2IH 16 2IH H1 H1 H 0 1 N N N -9.295 -8.132 -2.604 -4.770 -2.138 0.194 H1 2IH 17 2IH H5 H5 H 0 1 N N N -7.649 -6.082 -2.396 -7.021 -1.265 -0.837 H5 2IH 18 2IH H3 H3 H 0 1 N N N -9.193 -6.950 1.418 -4.749 2.111 0.213 H3 2IH 19 2IH H6C1 1H6C H 0 0 N N N -10.791 -8.778 0.915 -2.871 -0.894 1.630 H6C1 2IH 20 2IH H6C2 2H6C H 0 0 N N N -10.049 -9.872 -0.332 -2.871 0.886 1.630 H6C2 2IH 21 2IH H7C1 1H7C H 0 0 N N N -11.613 -9.179 -1.997 -2.040 0.886 -0.706 H7C1 2IH 22 2IH H7C2 2H7C H 0 0 N N N -12.126 -7.749 -1.043 -2.040 -0.894 -0.706 H7C2 2IH 23 2IH H8C1 1H8C H 0 0 N N N -13.722 -8.949 -0.093 -0.416 -0.894 1.168 H8C1 2IH 24 2IH H8C2 2H8C H 0 0 N N N -12.463 -10.093 0.578 -0.416 0.886 1.168 H8C2 2IH 25 2IH H9C1 1H9C H 0 0 N N N -12.656 -11.487 -1.413 0.416 -0.894 -1.168 H9C1 2IH 26 2IH H9C2 2H9C H 0 0 N N N -13.744 -10.310 -2.188 0.416 0.886 -1.168 H9C2 2IH 27 2IH H101 1H10 H 0 0 N N N -15.488 -10.691 -0.664 2.040 0.886 0.706 H101 2IH 28 2IH H102 2H10 H 0 0 N N N -14.372 -11.477 0.553 2.040 -0.894 0.706 H102 2IH 29 2IH H111 1H11 H 0 0 N N N -14.090 -13.321 -1.213 2.871 -0.894 -1.630 H111 2IH 30 2IH H112 2H11 H 0 0 N N N -15.536 -12.598 -2.024 2.871 0.886 -1.630 H112 2IH 31 2IH H16 H16 H 0 1 N N N -16.981 -14.780 -1.452 4.749 2.111 -0.213 H16 2IH 32 2IH H13 H13 H 0 1 N N N -15.348 -12.585 1.768 4.770 -2.138 -0.194 H13 2IH 33 2IH H14 H14 H 0 1 N N N -17.182 -14.230 2.749 7.021 -1.265 0.837 H14 2IH 34 # # 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 2IH C1 C5 DOUB Y N 1 2IH C1 N2 SING Y N 2 2IH C1 H1 SING N N 3 2IH C5 N4 SING Y N 4 2IH C5 H5 SING N N 5 2IH N4 C3 DOUB Y N 6 2IH C3 N2 SING Y N 7 2IH C3 H3 SING N N 8 2IH N2 C6 SING N N 9 2IH C6 C7 SING N N 10 2IH C6 H6C1 SING N N 11 2IH C6 H6C2 SING N N 12 2IH C7 C8 SING N N 13 2IH C7 H7C1 SING N N 14 2IH C7 H7C2 SING N N 15 2IH C8 C9 SING N N 16 2IH C8 H8C1 SING N N 17 2IH C8 H8C2 SING N N 18 2IH C9 C10 SING N N 19 2IH C9 H9C1 SING N N 20 2IH C9 H9C2 SING N N 21 2IH C10 C11 SING N N 22 2IH C10 H101 SING N N 23 2IH C10 H102 SING N N 24 2IH C11 N12 SING N N 25 2IH C11 H111 SING N N 26 2IH C11 H112 SING N N 27 2IH N12 C16 SING Y N 28 2IH N12 C13 SING Y N 29 2IH C16 N15 DOUB Y N 30 2IH C16 H16 SING N N 31 2IH C13 C14 DOUB Y N 32 2IH C13 H13 SING N N 33 2IH C14 N15 SING Y N 34 2IH C14 H14 SING N N 35 # # 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 2IH SMILES ACDLabs 10.04 "n1ccn(c1)CCCCCCn2ccnc2" 2IH SMILES_CANONICAL CACTVS 3.341 "C(CCCn1ccnc1)CCn2ccnc2" 2IH SMILES CACTVS 3.341 "C(CCCn1ccnc1)CCn2ccnc2" 2IH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cn(cn1)CCCCCCn2ccnc2" 2IH SMILES "OpenEye OEToolkits" 1.5.0 "c1cn(cn1)CCCCCCn2ccnc2" 2IH InChI InChI 1.03 "InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2" 2IH InChIKey InChI 1.03 CHRPUSCNMSNSKL-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 2IH "SYSTEMATIC NAME" ACDLabs 10.04 "1,1'-hexane-1,6-diylbis(1H-imidazole)" 2IH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(6-imidazol-1-ylhexyl)imidazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2IH "Create component" 2006-06-29 EBI 2IH "Modify descriptor" 2011-06-04 RCSB 2IH "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2IH _pdbx_chem_comp_synonyms.name "1,6-DI(IMIDAZOL-1-YL)HEXANE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##