data_KP6 # _chem_comp.id KP6 _chem_comp.name "2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2016-03-18 _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 154.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KP6 _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 5CGA _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 KP6 O11 O1 O 0 1 N N N -9.876 -1.951 -6.751 -3.755 0.605 0.251 O11 KP6 1 KP6 C10 C1 C 0 1 N N N -9.647 -0.684 -7.378 -2.390 0.352 0.591 C10 KP6 2 KP6 C09 C2 C 0 1 N N N -8.437 0.026 -6.713 -1.577 0.136 -0.687 C09 KP6 3 KP6 C08 C3 C 0 1 Y N N -8.328 1.452 -7.188 -0.138 -0.131 -0.328 C08 KP6 4 KP6 C06 C4 C 0 1 Y N N -7.728 1.922 -8.471 0.832 0.801 -0.181 C06 KP6 5 KP6 C07 C5 C 0 1 N N N -7.075 1.055 -9.478 0.666 2.289 -0.346 C07 KP6 6 KP6 N04 N1 N 0 1 Y N N -7.852 3.284 -8.524 1.974 0.158 0.141 N04 KP6 7 KP6 C05 C6 C 0 1 N N N -7.508 4.274 -9.583 3.274 0.785 0.391 C05 KP6 8 KP6 N03 N2 N 0 1 Y N N -8.525 3.751 -7.416 1.697 -1.214 0.192 N03 KP6 9 KP6 C02 C7 C 0 1 Y N N -8.850 2.697 -6.575 0.430 -1.386 -0.083 C02 KP6 10 KP6 C01 C8 C 0 1 N N N -9.567 2.718 -5.239 -0.293 -2.707 -0.131 C01 KP6 11 KP6 H1 H1 H 0 1 N N N -10.617 -2.379 -7.163 -4.330 0.752 1.015 H1 KP6 12 KP6 H2 H2 H 0 1 N N N -9.436 -0.839 -8.446 -1.987 1.205 1.138 H2 KP6 13 KP6 H3 H3 H 0 1 N N N -10.543 -0.056 -7.268 -2.330 -0.540 1.215 H3 KP6 14 KP6 H4 H4 H 0 1 N N N -8.570 0.018 -5.621 -1.980 -0.717 -1.233 H4 KP6 15 KP6 H5 H5 H 0 1 N N N -7.514 -0.513 -6.974 -1.637 1.028 -1.311 H5 KP6 16 KP6 H6 H6 H 0 1 N N N -6.005 0.958 -9.241 0.393 2.733 0.612 H6 KP6 17 KP6 H7 H7 H 0 1 N N N -7.545 0.060 -9.465 1.603 2.723 -0.693 H7 KP6 18 KP6 H8 H8 H 0 1 N N N -7.190 1.502 -10.476 -0.119 2.489 -1.076 H8 KP6 19 KP6 H9 H9 H 0 1 N N N -7.870 5.270 -9.286 3.364 1.025 1.451 H9 KP6 20 KP6 H10 H10 H 0 1 N N N -6.416 4.305 -9.715 4.070 0.098 0.106 H10 KP6 21 KP6 H11 H11 H 0 1 N N N -7.984 3.978 -10.530 3.356 1.700 -0.196 H11 KP6 22 KP6 H12 H12 H 0 1 N N N -9.829 3.754 -4.979 -0.235 -3.116 -1.140 H12 KP6 23 KP6 H13 H13 H 0 1 N N N -10.484 2.114 -5.306 0.172 -3.401 0.569 H13 KP6 24 KP6 H14 H14 H 0 1 N N N -8.909 2.301 -4.463 -1.337 -2.561 0.142 H14 KP6 25 # 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 KP6 C05 N04 SING N N 1 KP6 C07 C06 SING N N 2 KP6 N04 C06 SING Y N 3 KP6 N04 N03 SING Y N 4 KP6 C06 C08 DOUB Y N 5 KP6 N03 C02 DOUB Y N 6 KP6 C10 O11 SING N N 7 KP6 C10 C09 SING N N 8 KP6 C08 C09 SING N N 9 KP6 C08 C02 SING Y N 10 KP6 C02 C01 SING N N 11 KP6 O11 H1 SING N N 12 KP6 C10 H2 SING N N 13 KP6 C10 H3 SING N N 14 KP6 C09 H4 SING N N 15 KP6 C09 H5 SING N N 16 KP6 C07 H6 SING N N 17 KP6 C07 H7 SING N N 18 KP6 C07 H8 SING N N 19 KP6 C05 H9 SING N N 20 KP6 C05 H10 SING N N 21 KP6 C05 H11 SING N N 22 KP6 C01 H12 SING N N 23 KP6 C01 H13 SING N N 24 KP6 C01 H14 SING N N 25 # 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 KP6 SMILES ACDLabs 12.01 "OCCc1c(nn(c1C)C)C" KP6 InChI InChI 1.03 "InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3" KP6 InChIKey InChI 1.03 QESMYIFDOLAREQ-UHFFFAOYSA-N KP6 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(CCO)c1C" KP6 SMILES CACTVS 3.385 "Cn1nc(C)c(CCO)c1C" KP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(n(n1)C)C)CCO" KP6 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(n(n1)C)C)CCO" # 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 KP6 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol" KP6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1,3,5-trimethylpyrazol-4-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 KP6 "Create component" 2015-07-09 EBI KP6 "Initial release" 2016-03-23 RCSB #