data_SNV # _chem_comp.id SNV _chem_comp.name "2-[4-(2-aminophenyl)piperazin-1-yl]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 221.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNV _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 5R91 _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 SNV N1 N1 N 0 1 N N N 46.050 128.501 27.165 -0.464 -0.409 0.062 N1 SNV 1 SNV C4 C1 C 0 1 Y N N 45.385 127.564 26.241 -1.776 0.079 0.018 C4 SNV 2 SNV C5 C2 C 0 1 Y N N 45.591 127.750 24.836 -2.840 -0.795 -0.207 C5 SNV 3 SNV C6 C3 C 0 1 Y N N 44.968 126.859 23.926 -4.137 -0.306 -0.244 C6 SNV 4 SNV C7 C4 C 0 1 Y N N 44.164 125.823 24.395 -4.373 1.043 -0.060 C7 SNV 5 SNV C8 C5 C 0 1 Y N N 43.958 125.647 25.760 -3.318 1.909 0.162 C8 SNV 6 SNV C10 C6 C 0 1 N N N 47.535 128.278 27.301 0.155 -0.137 1.367 C10 SNV 7 SNV N N2 N 0 1 N N N 47.493 129.675 29.404 2.364 -0.192 0.312 N SNV 8 SNV C C7 C 0 1 N N N 49.404 130.854 30.572 4.610 0.082 -0.624 C SNV 9 SNV O O1 O 0 1 N N N 49.543 129.757 31.441 4.698 1.444 -0.199 O SNV 10 SNV C1 C8 C 0 1 N N N 47.948 130.975 30.031 3.740 -0.704 0.359 C1 SNV 11 SNV C11 C9 C 0 1 N N N 48.107 129.523 28.038 1.555 -0.754 1.403 C11 SNV 12 SNV C2 C10 C 0 1 N N N 45.992 129.667 29.353 1.745 -0.464 -0.992 C2 SNV 13 SNV C3 C11 C 0 1 N N N 45.435 128.469 28.538 0.344 0.153 -1.028 C3 SNV 14 SNV C9 C12 C 0 1 Y N N 44.570 126.517 26.674 -2.022 1.431 0.202 C9 SNV 15 SNV N2 N3 N 0 1 N N N 46.364 128.788 24.350 -2.599 -2.162 -0.394 N2 SNV 16 SNV H1 H1 H 0 1 N N N 45.118 126.984 22.864 -4.963 -0.980 -0.418 H1 SNV 17 SNV H2 H2 H 0 1 N N N 43.696 125.150 23.692 -5.384 1.422 -0.089 H2 SNV 18 SNV H3 H3 H 0 1 N N N 43.329 124.843 26.114 -3.507 2.963 0.306 H3 SNV 19 SNV H4 H4 H 0 1 N N N 47.730 127.368 27.887 0.228 0.940 1.517 H4 SNV 20 SNV H5 H5 H 0 1 N N N 47.996 128.180 26.307 -0.456 -0.574 2.158 H5 SNV 21 SNV H7 H7 H 0 1 N N N 50.091 130.726 29.723 4.164 0.040 -1.617 H7 SNV 22 SNV H8 H8 H 0 1 N N N 49.661 131.775 31.116 5.608 -0.354 -0.654 H8 SNV 23 SNV H9 H9 H 0 1 N N N 50.439 129.711 31.753 5.236 2.002 -0.777 H9 SNV 24 SNV H10 H10 H 0 1 N N N 47.911 131.772 29.274 4.136 -0.588 1.368 H10 SNV 25 SNV H11 H11 H 0 1 N N N 47.275 131.228 30.863 3.744 -1.759 0.086 H11 SNV 26 SNV H12 H12 H 0 1 N N N 49.196 129.408 28.144 2.027 -0.528 2.359 H12 SNV 27 SNV H13 H13 H 0 1 N N N 47.889 130.423 27.444 1.480 -1.834 1.281 H13 SNV 28 SNV H14 H14 H 0 1 N N N 45.649 130.602 28.886 2.355 -0.027 -1.783 H14 SNV 29 SNV H15 H15 H 0 1 N N N 45.604 129.607 30.380 1.672 -1.541 -1.142 H15 SNV 30 SNV H16 H16 H 0 1 N N N 44.341 128.551 28.457 -0.128 -0.073 -1.985 H16 SNV 31 SNV H17 H17 H 0 1 N N N 45.695 127.525 29.040 0.420 1.233 -0.906 H17 SNV 32 SNV H18 H18 H 0 1 N N N 44.408 126.374 27.732 -1.200 2.109 0.380 H18 SNV 33 SNV H19 H19 H 0 1 N N N 46.729 129.319 25.115 -1.691 -2.502 -0.368 H19 SNV 34 SNV H20 H20 H 0 1 N N N 47.120 128.416 23.812 -3.339 -2.768 -0.550 H20 SNV 35 # # 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 SNV C6 C7 DOUB Y N 1 SNV C6 C5 SING Y N 2 SNV N2 C5 SING N N 3 SNV C7 C8 SING Y N 4 SNV C5 C4 DOUB Y N 5 SNV C8 C9 DOUB Y N 6 SNV C4 C9 SING Y N 7 SNV C4 N1 SING N N 8 SNV N1 C10 SING N N 9 SNV N1 C3 SING N N 10 SNV C10 C11 SING N N 11 SNV C11 N SING N N 12 SNV C3 C2 SING N N 13 SNV C2 N SING N N 14 SNV N C1 SING N N 15 SNV C1 C SING N N 16 SNV C O SING N N 17 SNV C6 H1 SING N N 18 SNV C7 H2 SING N N 19 SNV C8 H3 SING N N 20 SNV C10 H4 SING N N 21 SNV C10 H5 SING N N 22 SNV C H7 SING N N 23 SNV C H8 SING N N 24 SNV O H9 SING N N 25 SNV C1 H10 SING N N 26 SNV C1 H11 SING N N 27 SNV C11 H12 SING N N 28 SNV C11 H13 SING N N 29 SNV C2 H14 SING N N 30 SNV C2 H15 SING N N 31 SNV C3 H16 SING N N 32 SNV C3 H17 SING N N 33 SNV C9 H18 SING N N 34 SNV N2 H19 SING N N 35 SNV N2 H20 SING N N 36 # # 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 SNV InChI InChI 1.03 "InChI=1S/C12H19N3O/c13-11-3-1-2-4-12(11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2" SNV InChIKey InChI 1.03 YZRHRBADADYIFX-UHFFFAOYSA-N SNV SMILES_CANONICAL CACTVS 3.385 "Nc1ccccc1N2CCN(CCO)CC2" SNV SMILES CACTVS 3.385 "Nc1ccccc1N2CCN(CCO)CC2" SNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)N)N2CCN(CC2)CCO" SNV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)N)N2CCN(CC2)CCO" # _pdbx_chem_comp_identifier.comp_id SNV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-(2-aminophenyl)piperazin-1-yl]ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNV "Create component" 2020-03-11 RCSB SNV "Initial release" 2020-07-22 RCSB ##