data_L15 # _chem_comp.id L15 _chem_comp.name "2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE" _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 2007-03-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _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 L15 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 L15 C1 C1 C 0 1 N N N 4.392 10.042 1.013 0.742 -3.194 -2.281 C1 L15 1 L15 C2 C2 C 0 1 N N N 4.081 9.916 2.462 1.450 -1.921 -2.508 C2 L15 2 L15 N3 N3 N 0 1 N N N 2.793 9.788 2.915 1.697 -1.522 -3.758 N3 L15 3 L15 N4 N4 N 0 1 N N N 2.752 9.694 4.275 2.338 -0.353 -3.584 N4 L15 4 L15 C5 C5 C 0 1 N N N 4.045 9.762 4.686 2.503 -0.004 -2.276 C5 L15 5 L15 C6 C6 C 0 1 N N N 4.910 9.909 3.589 1.929 -1.014 -1.548 C6 L15 6 L15 C7 C7 C 0 1 N N N 6.377 9.949 3.595 1.885 -1.036 -0.112 C7 L15 7 L15 C8 C8 C 0 1 N N N 7.082 10.260 4.750 0.807 -0.463 0.561 C8 L15 8 L15 C9 C9 C 0 1 N N N 8.466 10.243 4.752 0.764 -0.484 1.955 C9 L15 9 L15 C10 C10 C 0 1 N N N 9.170 9.910 3.601 1.800 -1.079 2.676 C10 L15 10 L15 C11 C11 C 0 1 N N N 10.678 9.887 3.592 1.754 -1.101 4.166 C11 L15 11 L15 C12 C12 C 0 1 N N N 11.234 8.481 3.725 1.057 -2.341 4.740 C12 L15 12 L15 N13 N13 N 0 1 N N N 10.772 7.554 2.655 1.010 -2.325 6.177 N13 L15 13 L15 C14 C14 C 0 1 N N N 8.460 9.590 2.453 2.878 -1.652 2.002 C14 L15 14 L15 C15 C15 C 0 1 N N N 7.084 9.609 2.450 2.921 -1.631 0.608 C15 L15 15 L15 H1C1 1H1C H 0 0 N N N 3.455 10.073 0.438 1.244 -3.798 -1.506 H1C1 L15 16 L15 H1C2 2H1C H 0 0 N N N 4.960 10.968 0.839 -0.302 -3.038 -1.958 H1C2 L15 17 L15 H1C3 3H1C H 0 0 N N N 4.991 9.178 0.690 0.686 -3.807 -3.198 H1C3 L15 18 L15 H4 H4 H 0 1 N N N 1.940 9.596 4.850 2.638 0.156 -4.406 H4 L15 19 L15 H5 H5 H 0 1 N N N 4.365 9.710 5.716 3.003 0.913 -1.997 H5 L15 20 L15 H8 H8 H 0 1 N N N 6.547 10.517 5.652 -0.009 0.004 0.014 H8 L15 21 L15 H15 H15 H 0 1 N N N 6.548 9.357 1.547 3.769 -2.082 0.098 H15 L15 22 L15 H9 H9 H 0 1 N N N 9.003 10.491 5.656 -0.080 -0.034 2.471 H9 L15 23 L15 H111 1H11 H 0 0 N N N 11.028 10.313 2.640 1.226 -0.203 4.529 H111 L15 24 L15 H112 2H11 H 0 0 N N N 11.030 10.472 4.454 2.771 -1.027 4.587 H112 L15 25 L15 H14 H14 H 0 1 N N N 8.993 9.323 1.552 3.690 -2.117 2.556 H14 L15 26 L15 H121 1H12 H 0 0 N N N 12.331 8.541 3.676 0.021 -2.394 4.391 H121 L15 27 L15 H122 2H12 H 0 0 N N N 10.873 8.078 4.683 1.567 -3.260 4.436 H122 L15 28 L15 H131 1H13 H 0 0 N N N 10.668 8.059 1.798 0.895 -3.194 6.674 H131 L15 29 L15 H132 2H13 H 0 0 N N N 11.445 6.824 2.533 0.887 -1.447 6.655 H132 L15 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 L15 C1 C2 SING N N 1 L15 C2 N3 DOUB N N 2 L15 N3 N4 SING N N 3 L15 N4 C5 SING N N 4 L15 C2 C6 SING N N 5 L15 C5 C6 DOUB N N 6 L15 C6 C7 SING N N 7 L15 C7 C8 SING N N 8 L15 C8 C9 DOUB N N 9 L15 C9 C10 SING N N 10 L15 C10 C11 SING N N 11 L15 C11 C12 SING N N 12 L15 C12 N13 SING N N 13 L15 C10 C14 DOUB N N 14 L15 C7 C15 DOUB N N 15 L15 C14 C15 SING N N 16 L15 C1 H1C1 SING N N 17 L15 C1 H1C2 SING N N 18 L15 C1 H1C3 SING N N 19 L15 N4 H4 SING N N 20 L15 C5 H5 SING N N 21 L15 C8 H8 SING N N 22 L15 C15 H15 SING N N 23 L15 C9 H9 SING N N 24 L15 C11 H111 SING N N 25 L15 C11 H112 SING N N 26 L15 C14 H14 SING N N 27 L15 C12 H121 SING N N 28 L15 C12 H122 SING N N 29 L15 N13 H131 SING N N 30 L15 N13 H132 SING N N 31 # 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 L15 SMILES ACDLabs 10.04 "n2c(c(c1ccc(cc1)CCN)cn2)C" L15 SMILES_CANONICAL CACTVS 3.341 "Cc1n[nH]cc1c2ccc(CCN)cc2" L15 SMILES CACTVS 3.341 "Cc1n[nH]cc1c2ccc(CCN)cc2" L15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c[nH]n1)c2ccc(cc2)CCN" L15 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c[nH]n1)c2ccc(cc2)CCN" L15 InChI InChI 1.03 "InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)" L15 InChIKey InChI 1.03 ILTOXASLQDKYJW-UHFFFAOYSA-N # 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 L15 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethanamine" L15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L15 "Create component" 2007-03-19 RCSB L15 "Modify descriptor" 2011-06-04 RCSB #