data_XF5 # _chem_comp.id XF5 _chem_comp.name "4-(PIPERAZIN-1-YL)-1H-INDOLE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 201.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XF5 _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 3ZPQ _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 XF5 C11 C11 C 0 1 N N N 9.011 -11.088 19.527 -1.875 0.241 -1.200 C11 XF5 1 XF5 C12 C12 C 0 1 N N N 10.447 -11.202 19.085 -3.226 -0.477 -1.218 C12 XF5 2 XF5 N13 N13 N 0 1 N N N 11.357 -10.351 19.882 -3.961 -0.163 0.015 N13 XF5 3 XF5 C14 C14 C 0 1 N N N 10.802 -10.135 21.220 -3.201 -0.585 1.200 C14 XF5 4 XF5 C15 C15 C 0 1 N N N 9.666 -9.203 21.167 -1.850 0.134 1.218 C15 XF5 5 XF5 N10 N10 N 0 1 N N N 8.644 -9.882 20.337 -1.115 -0.180 -0.015 N10 XF5 6 XF5 C3 C3 C 0 1 Y N N 7.338 -9.554 20.388 0.154 0.400 -0.002 C3 XF5 7 XF5 C4 C4 C 0 1 Y N N 6.684 -9.098 19.311 1.301 -0.407 -0.010 C4 XF5 8 XF5 C5 C5 C 0 1 Y N N 7.090 -8.835 18.065 1.525 -1.854 -0.030 C5 XF5 9 XF5 C6 C6 C 0 1 Y N N 6.047 -8.396 17.361 2.853 -2.046 -0.028 C6 XF5 10 XF5 N7 N7 N 0 1 Y N N 4.989 -8.386 18.170 3.497 -0.837 -0.008 N7 XF5 11 XF5 C8 C8 C 0 1 Y N N 5.374 -8.822 19.366 2.575 0.185 0.003 C8 XF5 12 XF5 C9 C9 C 0 1 Y N N 4.677 -9.000 20.484 2.685 1.573 0.024 C9 XF5 13 XF5 C1 C1 C 0 1 Y N N 5.292 -9.475 21.629 1.552 2.355 0.032 C1 XF5 14 XF5 C2 C2 C 0 1 Y N N 6.643 -9.761 21.576 0.290 1.777 0.012 C2 XF5 15 XF5 H111 H111 H 0 0 N N N 8.384 -11.084 18.623 -1.316 -0.013 -2.100 H111 XF5 16 XF5 H112 H112 H 0 0 N N N 8.778 -11.977 20.131 -2.036 1.319 -1.164 H112 XF5 17 XF5 H121 H121 H 0 0 N N N 10.765 -12.250 19.187 -3.803 -0.144 -2.081 H121 XF5 18 XF5 H122 H122 H 0 0 N N N 10.516 -10.899 18.030 -3.065 -1.553 -1.281 H122 XF5 19 XF5 H13 H13 H 0 1 N N N 12.246 -10.802 19.962 -4.188 0.819 0.061 H13 XF5 20 XF5 H141 H141 H 0 0 N N N 10.461 -11.097 21.629 -3.761 -0.330 2.100 H141 XF5 21 XF5 H142 H142 H 0 0 N N N 11.583 -9.716 21.872 -3.040 -1.662 1.164 H142 XF5 22 XF5 H151 H151 H 0 0 N N N 9.277 -9.012 22.178 -2.011 1.210 1.281 H151 XF5 23 XF5 H152 H152 H 0 0 N N N 9.969 -8.252 20.704 -1.273 -0.199 2.080 H152 XF5 24 XF5 H2 H2 H 0 1 N N N 7.154 -10.141 22.448 -0.589 2.404 0.013 H2 XF5 25 XF5 H5 H5 H 0 1 N N N 8.096 -8.958 17.691 0.765 -2.622 -0.043 H5 XF5 26 XF5 H6 H6 H 0 1 N N N 6.058 -8.101 16.322 3.342 -3.009 -0.039 H6 XF5 27 XF5 H7 H7 H 0 1 N N N 4.064 -8.100 17.921 4.460 -0.719 -0.002 H7 XF5 28 XF5 H9 H9 H 0 1 N N N 3.621 -8.772 20.499 3.661 2.036 0.035 H9 XF5 29 XF5 H1 H1 H 0 1 N N N 4.731 -9.618 22.540 1.645 3.431 0.049 H1 XF5 30 # 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 XF5 C11 C12 SING N N 1 XF5 C11 N10 SING N N 2 XF5 C12 N13 SING N N 3 XF5 N13 C14 SING N N 4 XF5 C14 C15 SING N N 5 XF5 C15 N10 SING N N 6 XF5 N10 C3 SING N N 7 XF5 C3 C4 SING Y N 8 XF5 C3 C2 DOUB Y N 9 XF5 C4 C5 SING Y N 10 XF5 C4 C8 DOUB Y N 11 XF5 C5 C6 DOUB Y N 12 XF5 C6 N7 SING Y N 13 XF5 N7 C8 SING Y N 14 XF5 C8 C9 SING Y N 15 XF5 C9 C1 DOUB Y N 16 XF5 C1 C2 SING Y N 17 XF5 C11 H111 SING N N 18 XF5 C11 H112 SING N N 19 XF5 C12 H121 SING N N 20 XF5 C12 H122 SING N N 21 XF5 N13 H13 SING N N 22 XF5 C14 H141 SING N N 23 XF5 C14 H142 SING N N 24 XF5 C15 H151 SING N N 25 XF5 C15 H152 SING N N 26 XF5 C2 H2 SING N N 27 XF5 C5 H5 SING N N 28 XF5 C6 H6 SING N N 29 XF5 N7 H7 SING N N 30 XF5 C9 H9 SING N N 31 XF5 C1 H1 SING N N 32 # 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 XF5 SMILES ACDLabs 12.01 "c2c1c(cccc1nc2)N3CCNCC3" XF5 InChI InChI 1.03 "InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2" XF5 InChIKey InChI 1.03 YZKSXUIOKWQABW-UHFFFAOYSA-N XF5 SMILES_CANONICAL CACTVS 3.385 "C1CN(CCN1)c2cccc3[nH]ccc23" XF5 SMILES CACTVS 3.385 "C1CN(CCN1)c2cccc3[nH]ccc23" XF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc[nH]2)c(c1)N3CCNCC3" XF5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc[nH]2)c(c1)N3CCNCC3" # 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 XF5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(piperazin-1-yl)-1H-indole" XF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-piperazin-1-yl-1H-indole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XF5 "Create component" 2013-03-01 EBI XF5 "Initial release" 2013-04-03 RCSB XF5 "Modify descriptor" 2014-09-05 RCSB #