data_9VQ # _chem_comp.id 9VQ _chem_comp.name "[4-(pyrazol-1-ylmethyl)phenyl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-19 _chem_comp.pdbx_modified_date 2018-02-09 _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 188.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VQ _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 5OIC _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 9VQ C10 C1 C 0 1 Y N N 38.550 49.998 -81.278 3.931 0.887 0.759 C10 9VQ 1 9VQ N12 N1 N 0 1 Y N N 40.239 50.903 -82.463 2.334 0.904 -0.745 N12 9VQ 2 9VQ C13 C2 C 0 1 Y N N 42.789 53.283 -81.537 -0.642 -0.510 -1.358 C13 9VQ 3 9VQ O01 O1 O 0 1 N N N 43.217 57.428 -81.143 -4.062 1.637 0.486 O01 9VQ 4 9VQ C02 C3 C 0 1 N N N 42.297 56.839 -80.258 -4.030 0.255 0.123 C02 9VQ 5 9VQ C03 C4 C 0 1 Y N N 42.248 55.332 -80.375 -2.598 -0.195 -0.013 C03 9VQ 6 9VQ C04 C5 C 0 1 Y N N 41.579 54.575 -79.425 -1.927 -0.705 1.082 C04 9VQ 7 9VQ C05 C6 C 0 1 Y N N 41.487 53.199 -79.548 -0.614 -1.118 0.958 C05 9VQ 8 9VQ C06 C7 C 0 1 Y N N 42.117 52.529 -80.585 0.029 -1.020 -0.262 C06 9VQ 9 9VQ C07 C8 C 0 1 N N N 41.967 51.033 -80.737 1.461 -1.471 -0.398 C07 9VQ 10 9VQ N08 N2 N 0 1 Y N N 40.618 50.678 -81.181 2.355 -0.346 -0.114 N08 9VQ 11 9VQ C09 C9 C 0 1 Y N N 39.611 50.178 -80.444 3.340 -0.329 0.808 C09 9VQ 12 9VQ C11 C10 C 0 1 Y N N 38.985 50.461 -82.515 3.280 1.641 -0.223 C11 9VQ 13 9VQ C14 C11 C 0 1 Y N N 42.885 54.660 -81.413 -1.955 -0.097 -1.233 C14 9VQ 14 9VQ H23 H1 H 0 1 N N N 37.582 49.586 -81.033 4.755 1.219 1.372 H23 9VQ 15 9VQ H25 H2 H 0 1 N N N 43.243 52.791 -82.385 -0.139 -0.429 -2.310 H25 9VQ 16 9VQ H15 H3 H 0 1 N N N 43.208 58.371 -81.029 -4.954 1.995 0.591 H15 9VQ 17 9VQ H16 H4 H 0 1 N N N 42.583 57.102 -79.229 -4.524 -0.335 0.894 H16 9VQ 18 9VQ H17 H5 H 0 1 N N N 41.296 57.240 -80.474 -4.546 0.117 -0.827 H17 9VQ 19 9VQ H18 H6 H 0 1 N N N 41.123 55.066 -78.578 -2.429 -0.781 2.036 H18 9VQ 20 9VQ H19 H7 H 0 1 N N N 40.915 52.638 -78.824 -0.090 -1.518 1.813 H19 9VQ 21 9VQ H20 H8 H 0 1 N N N 42.164 50.552 -79.767 1.656 -2.278 0.308 H20 9VQ 22 9VQ H21 H9 H 0 1 N N N 42.695 50.673 -81.479 1.635 -1.826 -1.414 H21 9VQ 23 9VQ H22 H10 H 0 1 N N N 39.639 49.960 -79.387 3.609 -1.141 1.468 H22 9VQ 24 9VQ H24 H11 H 0 1 N N N 38.379 50.462 -83.409 3.516 2.658 -0.501 H24 9VQ 25 9VQ H26 H12 H 0 1 N N N 43.463 55.220 -82.133 -2.479 0.302 -2.089 H26 9VQ 26 # 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 9VQ C11 N12 DOUB Y N 1 9VQ C11 C10 SING Y N 2 9VQ N12 N08 SING Y N 3 9VQ C13 C14 DOUB Y N 4 9VQ C13 C06 SING Y N 5 9VQ C14 C03 SING Y N 6 9VQ C10 C09 DOUB Y N 7 9VQ N08 C07 SING N N 8 9VQ N08 C09 SING Y N 9 9VQ O01 C02 SING N N 10 9VQ C07 C06 SING N N 11 9VQ C06 C05 DOUB Y N 12 9VQ C03 C02 SING N N 13 9VQ C03 C04 DOUB Y N 14 9VQ C05 C04 SING Y N 15 9VQ C10 H23 SING N N 16 9VQ C13 H25 SING N N 17 9VQ O01 H15 SING N N 18 9VQ C02 H16 SING N N 19 9VQ C02 H17 SING N N 20 9VQ C04 H18 SING N N 21 9VQ C05 H19 SING N N 22 9VQ C07 H20 SING N N 23 9VQ C07 H21 SING N N 24 9VQ C09 H22 SING N N 25 9VQ C11 H24 SING N N 26 9VQ C14 H26 SING N N 27 # 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 9VQ InChI InChI 1.03 "InChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2" 9VQ InChIKey InChI 1.03 ADLULGOPZPFWPA-UHFFFAOYSA-N 9VQ SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(Cn2cccn2)cc1" 9VQ SMILES CACTVS 3.385 "OCc1ccc(Cn2cccn2)cc1" 9VQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)CO" 9VQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)CO" # 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 9VQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-(pyrazol-1-ylmethyl)phenyl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9VQ "Create component" 2017-07-19 EBI 9VQ "Initial release" 2018-02-14 RCSB #