data_49G # _chem_comp.id 49G _chem_comp.name "N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-17 _chem_comp.pdbx_modified_date 2015-05-01 _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 215.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49G _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 4Y2J _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 49G C16 C1 C 0 1 Y N N -16.950 -13.025 70.096 5.828 -0.077 -0.368 C16 49G 1 49G C14 C2 C 0 1 Y N N -16.897 -13.338 68.736 5.216 1.098 0.027 C14 49G 2 49G C15 C3 C 0 1 Y N N -17.581 -11.872 70.522 5.122 -1.265 -0.348 C15 49G 3 49G C12 C4 C 0 1 Y N N -17.482 -12.493 67.806 3.898 1.084 0.442 C12 49G 4 49G C13 C5 C 0 1 Y N N -18.188 -11.067 69.562 3.805 -1.280 0.071 C13 49G 5 49G C4 C6 C 0 1 Y N N -18.664 -6.845 63.068 -3.662 1.407 -0.138 C4 49G 6 49G C5 C7 C 0 1 Y N N -18.362 -6.539 61.760 -4.885 0.973 0.244 C5 49G 7 49G C9 C8 C 0 1 Y N N -18.146 -11.346 68.205 3.191 -0.104 0.462 C9 49G 8 49G C3 C9 C 0 1 Y N N -17.458 -7.241 63.679 -2.899 0.289 -0.490 C3 49G 9 49G C8 C10 C 0 1 N N N -16.238 -6.580 60.429 -6.024 -1.253 0.451 C8 49G 10 49G C11 C11 C 0 1 N N N -18.799 -10.414 67.201 1.754 -0.119 0.914 C11 49G 11 49G C7 C12 C 0 1 N N N -17.234 -7.670 65.091 -1.474 0.310 -0.980 C7 49G 12 49G C10 C13 C 0 1 N N N -17.913 -9.222 66.791 0.838 0.109 -0.289 C10 49G 13 49G N1 N1 N 0 1 Y N N -16.456 -7.157 62.793 -3.636 -0.779 -0.320 N1 49G 14 49G N2 N2 N 0 1 Y N N -17.028 -6.744 61.643 -4.896 -0.373 0.138 N2 49G 15 49G N6 N3 N 0 1 N N N -18.019 -8.879 65.363 -0.563 0.094 0.152 N6 49G 16 49G H1 H1 H 0 1 N N N -16.496 -13.687 70.818 6.857 -0.065 -0.696 H1 49G 17 49G H2 H2 H 0 1 N N N -16.400 -14.239 68.409 5.768 2.026 0.012 H2 49G 18 49G H3 H3 H 0 1 N N N -17.603 -11.603 71.568 5.600 -2.182 -0.661 H3 49G 19 49G H4 H4 H 0 1 N N N -17.419 -12.733 66.755 3.418 2.002 0.748 H4 49G 20 49G H5 H5 H 0 1 N N N -18.716 -10.184 69.890 3.253 -2.208 0.086 H5 49G 21 49G H6 H6 H 0 1 N N N -19.636 -6.792 63.535 -3.334 2.436 -0.170 H6 49G 22 49G H7 H7 H 0 1 N N N -19.043 -6.206 60.991 -5.706 1.592 0.575 H7 49G 23 49G H8 H8 H 0 1 N N N -15.189 -6.839 60.636 -6.635 -1.392 -0.441 H8 49G 24 49G H9 H9 H 0 1 N N N -16.631 -7.242 59.644 -5.648 -2.219 0.788 H9 49G 25 49G H10 H10 H 0 1 N N N -16.298 -5.535 60.091 -6.628 -0.803 1.239 H10 49G 26 49G H11 H11 H 0 1 N N N -19.726 -10.021 67.644 1.526 -1.084 1.367 H11 49G 27 49G H12 H12 H 0 1 N N N -19.042 -10.993 66.298 1.595 0.672 1.647 H12 49G 28 49G H13 H13 H 0 1 N N N -16.166 -7.884 65.245 -1.331 -0.480 -1.718 H13 49G 29 49G H14 H14 H 0 1 N N N -17.549 -6.867 65.773 -1.262 1.277 -1.438 H14 49G 30 49G H15 H15 H 0 1 N N N -16.865 -9.474 67.012 1.066 1.074 -0.742 H15 49G 31 49G H16 H16 H 0 1 N N N -18.212 -8.345 67.384 0.996 -0.683 -1.022 H16 49G 32 49G H17 H17 H 0 1 N N N -18.977 -8.714 65.130 -0.721 0.776 0.878 H17 49G 33 # 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 49G C8 N2 SING N N 1 49G N2 C5 SING Y N 2 49G N2 N1 SING Y N 3 49G C5 C4 DOUB Y N 4 49G N1 C3 DOUB Y N 5 49G C4 C3 SING Y N 6 49G C3 C7 SING N N 7 49G C7 N6 SING N N 8 49G N6 C10 SING N N 9 49G C10 C11 SING N N 10 49G C11 C9 SING N N 11 49G C12 C9 DOUB Y N 12 49G C12 C14 SING Y N 13 49G C9 C13 SING Y N 14 49G C14 C16 DOUB Y N 15 49G C13 C15 DOUB Y N 16 49G C16 C15 SING Y N 17 49G C16 H1 SING N N 18 49G C14 H2 SING N N 19 49G C15 H3 SING N N 20 49G C12 H4 SING N N 21 49G C13 H5 SING N N 22 49G C4 H6 SING N N 23 49G C5 H7 SING N N 24 49G C8 H8 SING N N 25 49G C8 H9 SING N N 26 49G C8 H10 SING N N 27 49G C11 H11 SING N N 28 49G C11 H12 SING N N 29 49G C7 H13 SING N N 30 49G C7 H14 SING N N 31 49G C10 H15 SING N N 32 49G C10 H16 SING N N 33 49G N6 H17 SING N N 34 # 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 49G SMILES ACDLabs 12.01 "n1c(ccn1C)CNCCc2ccccc2" 49G InChI InChI 1.03 "InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3" 49G InChIKey InChI 1.03 KFUQJDBRNAORPV-UHFFFAOYSA-N 49G SMILES_CANONICAL CACTVS 3.385 "Cn1ccc(CNCCc2ccccc2)n1" 49G SMILES CACTVS 3.385 "Cn1ccc(CNCCc2ccccc2)n1" 49G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1ccc(n1)CNCCc2ccccc2" 49G SMILES "OpenEye OEToolkits" 1.9.2 "Cn1ccc(n1)CNCCc2ccccc2" # 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 49G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine" 49G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1-methylpyrazol-3-yl)methyl]-2-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 49G "Create component" 2015-02-17 RCSB 49G "Initial release" 2015-05-06 RCSB #