data_UL7 # _chem_comp.id UL7 _chem_comp.name "1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol]" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 Br Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2015-12-11 _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 403.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UL7 _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 5ABA _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 UL7 N N N 0 1 N N N 126.141 111.313 -44.215 -4.305 -0.225 -0.341 N UL7 1 UL7 C C C 0 1 N N N 125.364 112.606 -44.409 -5.494 -0.840 0.262 C UL7 2 UL7 C01 C01 C 0 1 Y N N 124.131 102.675 -44.745 3.773 -1.672 -0.642 C01 UL7 3 UL7 C1 C1 C 0 1 Y N N 123.725 105.064 -44.401 1.962 -1.161 0.840 C1 UL7 4 UL7 N1 N1 N 0 1 N N N 123.992 107.575 -44.335 -0.456 -1.370 0.947 N1 UL7 5 UL7 O1 O1 O 0 1 N N N 124.137 106.069 -42.266 1.571 1.096 1.484 O1 UL7 6 UL7 C02 C02 C 0 1 Y N N 124.547 102.563 -43.409 4.109 -0.331 -0.701 C02 UL7 7 UL7 C2 C2 C 0 1 N N N 123.266 106.400 -44.937 0.794 -1.613 1.678 C2 UL7 8 UL7 C03 C03 C 0 1 N N N 125.329 107.679 -45.003 -1.593 -2.009 1.622 C03 UL7 9 UL7 C3 C3 C 0 1 Y N N 123.718 103.929 -45.235 2.701 -2.086 0.128 C3 UL7 10 UL7 C04 C04 C 0 1 N N N 126.860 111.237 -42.878 -4.544 1.187 -0.666 C04 UL7 11 UL7 C4 C4 C 0 1 Y N N 124.554 103.695 -42.580 3.373 0.598 0.010 C4 UL7 12 UL7 C05 C05 C 0 1 N N N 126.553 112.469 -42.037 -5.676 1.292 -1.691 C05 UL7 13 UL7 C06 C06 C 0 1 N N N 126.959 113.730 -42.784 -6.944 0.661 -1.110 C06 UL7 14 UL7 O O O 0 1 N N N 126.539 114.858 -42.037 -7.346 1.383 0.056 O UL7 15 UL7 C07 C07 C 0 1 N N N 126.306 113.778 -44.161 -6.655 -0.795 -0.735 C07 UL7 16 UL7 C7 C7 C 0 1 Y N N 124.143 104.944 -43.066 2.296 0.184 0.784 C7 UL7 17 UL7 C10 C10 C 0 1 N N N 125.325 110.080 -44.582 -3.135 -0.373 0.534 C10 UL7 18 UL7 C15 C15 C 0 1 N N N 124.017 109.997 -43.792 -1.916 0.278 -0.126 C15 UL7 19 UL7 C16 C16 C 0 1 N N N 123.171 108.853 -44.333 -0.688 0.068 0.762 C16 UL7 20 UL7 CL CL CL 0 0 N N N 124.110 101.305 -45.788 4.695 -2.836 -1.541 CL UL7 21 UL7 BR BR BR 0 0 N N N 125.113 103.494 -40.786 3.832 2.430 -0.068 BR UL7 22 UL7 C8 C8 C 0 1 N N N 126.132 108.798 -44.382 -2.849 -1.860 0.760 C8 UL7 23 UL7 HC1 HC1 H 0 1 N N N 124.974 112.654 -45.437 -5.276 -1.876 0.520 HC1 UL7 24 UL7 HC2 HC2 H 0 1 N N N 124.526 112.646 -43.697 -5.769 -0.291 1.163 HC2 UL7 25 UL7 H041 H041 H 0 0 N N N 126.527 110.338 -42.338 -4.823 1.726 0.240 H041 UL7 26 UL7 H042 H042 H 0 0 N N N 127.944 111.179 -43.053 -3.636 1.623 -1.082 H042 UL7 27 UL7 H10 H10 H 0 1 N N N 125.068 110.152 -45.649 -3.332 0.110 1.491 H10 UL7 28 UL7 H071 H071 H 0 0 N N N 127.097 113.761 -44.926 -6.386 -1.355 -1.631 H071 UL7 29 UL7 H072 H072 H 0 0 N N N 125.733 114.713 -44.246 -7.541 -1.238 -0.281 H072 UL7 30 UL7 H02 H02 H 0 1 N N N 124.861 101.606 -43.019 4.946 -0.010 -1.302 H02 UL7 31 UL7 H3 H3 H 0 1 N N N 123.393 104.021 -46.261 2.441 -3.133 0.172 H3 UL7 32 UL7 H21C H21C H 0 0 N N N 123.428 106.412 -46.025 0.890 -2.677 1.891 H21C UL7 33 UL7 H22C H22C H 0 0 N N N 122.192 106.509 -44.725 0.781 -1.054 2.615 H22C UL7 34 UL7 H031 H031 H 0 0 N N N 125.872 106.730 -44.881 -1.379 -3.067 1.772 H031 UL7 35 UL7 H032 H032 H 0 0 N N N 125.186 107.884 -46.074 -1.757 -1.531 2.588 H032 UL7 36 UL7 H161 H161 H 0 0 N N N 122.852 109.086 -45.360 -0.856 0.536 1.732 H161 UL7 37 UL7 H162 H162 H 0 0 N N N 122.285 108.719 -43.696 0.184 0.518 0.287 H162 UL7 38 UL7 H1 H1 H 0 1 N N N 124.442 105.841 -41.396 1.900 1.255 2.380 H1 UL7 39 UL7 H81C H81C H 0 0 N N N 126.281 108.607 -43.309 -2.691 -2.350 -0.201 H81C UL7 40 UL7 H82C H82C H 0 0 N N N 127.110 108.884 -44.879 -3.696 -2.320 1.268 H82C UL7 41 UL7 H051 H051 H 0 0 N N N 125.474 112.504 -41.824 -5.863 2.341 -1.920 H051 UL7 42 UL7 H052 H052 H 0 0 N N N 127.111 112.411 -41.091 -5.392 0.765 -2.602 H052 UL7 43 UL7 H06 H06 H 0 1 N N N 128.052 113.736 -42.907 -7.741 0.695 -1.852 H06 UL7 44 UL7 H H H 0 1 N N N 126.788 115.652 -42.495 -8.144 1.037 0.477 H UL7 45 UL7 H151 H151 H 0 0 N N N 124.241 109.818 -42.730 -1.743 -0.178 -1.101 H151 UL7 46 UL7 H152 H152 H 0 0 N N N 123.465 110.943 -43.896 -2.097 1.346 -0.250 H152 UL7 47 # 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 UL7 N C SING N N 1 UL7 N C04 SING N N 2 UL7 N C10 SING N N 3 UL7 C C07 SING N N 4 UL7 C01 C02 SING Y N 5 UL7 C01 C3 DOUB Y N 6 UL7 C01 CL SING N N 7 UL7 C1 C2 SING N N 8 UL7 C1 C3 SING Y N 9 UL7 C1 C7 DOUB Y N 10 UL7 N1 C2 SING N N 11 UL7 N1 C03 SING N N 12 UL7 N1 C16 SING N N 13 UL7 O1 C7 SING N N 14 UL7 C02 C4 DOUB Y N 15 UL7 C03 C8 SING N N 16 UL7 C04 C05 SING N N 17 UL7 C4 C7 SING Y N 18 UL7 C4 BR SING N N 19 UL7 C05 C06 SING N N 20 UL7 C06 O SING N N 21 UL7 C06 C07 SING N N 22 UL7 C10 C15 SING N N 23 UL7 C10 C8 SING N N 24 UL7 C15 C16 SING N N 25 UL7 C HC1 SING N N 26 UL7 C HC2 SING N N 27 UL7 C04 H041 SING N N 28 UL7 C04 H042 SING N N 29 UL7 C10 H10 SING N N 30 UL7 C07 H071 SING N N 31 UL7 C07 H072 SING N N 32 UL7 C02 H02 SING N N 33 UL7 C3 H3 SING N N 34 UL7 C2 H21C SING N N 35 UL7 C2 H22C SING N N 36 UL7 C03 H031 SING N N 37 UL7 C03 H032 SING N N 38 UL7 C16 H161 SING N N 39 UL7 C16 H162 SING N N 40 UL7 O1 H1 SING N N 41 UL7 C8 H81C SING N N 42 UL7 C8 H82C SING N N 43 UL7 C05 H051 SING N N 44 UL7 C05 H052 SING N N 45 UL7 C06 H06 SING N N 46 UL7 O H SING N N 47 UL7 C15 H151 SING N N 48 UL7 C15 H152 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 UL7 InChI InChI 1.03 "InChI=1S/C17H24BrClN2O2/c18-16-10-13(19)9-12(17(16)23)11-20-5-1-14(2-6-20)21-7-3-15(22)4-8-21/h9-10,14-15,22-23H,1-8,11H2" UL7 InChIKey InChI 1.03 UPKDBIXMTVKMCL-UHFFFAOYSA-N UL7 SMILES_CANONICAL CACTVS 3.385 "OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O" UL7 SMILES CACTVS 3.385 "OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O" UL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1CN2CCC(CC2)N3CCC(CC3)O)O)Br)Cl" UL7 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(c(c1CN2CCC(CC2)N3CCC(CC3)O)O)Br)Cl" # 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 UL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[1-[(3-bromanyl-5-chloranyl-2-oxidanyl-phenyl)methyl]piperidin-4-yl]piperidin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UL7 "Create component" 2015-08-04 EBI UL7 "Initial release" 2015-12-16 RCSB #