data_SNT # _chem_comp.id SNT _chem_comp.name "(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SANT-1 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 373.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNT _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 4N4W _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 SNT C4 C4 C 0 1 Y N N -11.712 -22.106 -14.587 -5.594 0.500 -0.046 C4 SNT 1 SNT C3 C3 C 0 1 Y N N -12.142 -21.633 -15.840 -5.790 1.666 0.682 C3 SNT 2 SNT C2 C2 C 0 1 Y N N -11.325 -21.794 -16.961 -7.005 2.320 0.623 C2 SNT 3 SNT C1 C1 C 0 1 Y N N -10.080 -22.416 -16.825 -8.026 1.814 -0.160 C1 SNT 4 SNT N1 N1 N 0 1 Y N N -12.519 -21.990 -13.522 -4.364 -0.168 0.016 N1 SNT 5 SNT N2 N2 N 0 1 N N N -14.682 -21.250 -9.674 0.027 -1.460 0.275 N2 SNT 6 SNT N3 N3 N 0 1 N N N -15.046 -20.662 -8.523 1.404 -1.304 0.481 N3 SNT 7 SNT N4 N4 N 0 1 N N N -15.470 -20.471 -5.728 4.111 -1.019 -0.118 N4 SNT 8 SNT N5 N5 N 0 1 Y N N -13.547 -22.716 -13.374 -4.182 -1.556 -0.027 N5 SNT 9 SNT C5 C5 C 0 1 Y N N -12.401 -21.199 -12.439 -3.150 0.416 0.121 C5 SNT 10 SNT C6 C6 C 0 1 Y N N -13.421 -21.458 -11.606 -2.210 -0.591 0.150 C6 SNT 11 SNT C7 C7 C 0 1 N N N -13.640 -20.836 -10.423 -0.748 -0.420 0.259 C7 SNT 12 SNT C8 C8 C 0 1 N N N -13.986 -20.129 -7.625 2.284 -2.475 0.618 C8 SNT 13 SNT C9 C9 C 0 1 N N N -14.633 -19.464 -6.428 3.460 -2.316 -0.351 C9 SNT 14 SNT C10 C10 C 0 1 N N N -15.972 -20.071 -4.395 5.345 -0.900 -0.906 C10 SNT 15 SNT C11 C11 C 0 1 Y N N -14.950 -19.940 -3.461 6.107 0.322 -0.464 C11 SNT 16 SNT C12 C12 C 0 1 Y N N -14.308 -21.082 -2.978 5.870 1.542 -1.070 C12 SNT 17 SNT C13 C13 C 0 1 Y N N -13.280 -20.922 -2.043 6.570 2.663 -0.664 C13 SNT 18 SNT C14 C14 C 0 1 Y N N -12.907 -19.651 -1.582 7.506 2.564 0.349 C14 SNT 19 SNT C15 C15 C 0 1 Y N N -9.654 -22.900 -15.580 -7.834 0.654 -0.887 C15 SNT 20 SNT C16 C16 C 0 1 Y N N -10.477 -22.771 -14.461 -6.621 -0.005 -0.832 C16 SNT 21 SNT C17 C17 C 0 1 Y N N -14.134 -22.416 -12.225 -2.905 -1.816 0.054 C17 SNT 22 SNT C18 C18 C 0 1 N N N -15.391 -23.151 -11.784 -2.280 -3.188 0.044 C18 SNT 23 SNT C19 C19 C 0 1 N N N -16.567 -20.952 -6.586 3.197 0.089 -0.407 C19 SNT 24 SNT C20 C20 C 0 1 N N N -15.965 -21.591 -7.820 2.009 0.034 0.559 C20 SNT 25 SNT C21 C21 C 0 1 Y N N -13.556 -18.514 -2.070 7.743 1.344 0.955 C21 SNT 26 SNT C22 C22 C 0 1 Y N N -14.573 -18.662 -3.012 7.040 0.225 0.552 C22 SNT 27 SNT C23 C23 C 0 1 N N N -11.258 -20.199 -12.194 -2.875 1.896 0.192 C23 SNT 28 SNT H1 H1 H 0 1 N N N -13.102 -21.147 -15.935 -4.992 2.061 1.294 H1 SNT 29 SNT H2 H2 H 0 1 N N N -11.653 -21.440 -17.927 -7.158 3.226 1.190 H2 SNT 30 SNT H3 H3 H 0 1 N N N -9.440 -22.525 -17.688 -8.976 2.327 -0.204 H3 SNT 31 SNT H5 H5 H 0 1 N N N -13.000 -20.033 -10.090 -0.323 0.571 0.324 H5 SNT 32 SNT H6 H6 H 0 1 N N N -13.344 -20.954 -7.284 2.657 -2.534 1.640 H6 SNT 33 SNT H7 H7 H 0 1 N N N -13.378 -19.392 -8.171 1.729 -3.381 0.374 H7 SNT 34 SNT H8 H8 H 0 1 N N N -13.856 -19.089 -5.746 3.095 -2.360 -1.377 H8 SNT 35 SNT H9 H9 H 0 1 N N N -15.262 -18.626 -6.763 4.179 -3.118 -0.186 H9 SNT 36 SNT H10 H10 H 0 1 N N N -16.491 -19.106 -4.488 5.960 -1.787 -0.755 H10 SNT 37 SNT H11 H11 H 0 1 N N N -16.679 -20.835 -4.040 5.093 -0.808 -1.963 H11 SNT 38 SNT H12 H12 H 0 1 N N N -14.598 -22.065 -3.318 5.139 1.619 -1.860 H12 SNT 39 SNT H13 H13 H 0 1 N N N -12.764 -21.794 -1.669 6.385 3.616 -1.137 H13 SNT 40 SNT H14 H14 H 0 1 N N N -12.119 -19.551 -0.850 8.053 3.440 0.666 H14 SNT 41 SNT H15 H15 H 0 1 N N N -8.688 -23.373 -15.487 -8.634 0.261 -1.497 H15 SNT 42 SNT H16 H16 H 0 1 N N N -10.170 -23.177 -13.508 -6.474 -0.914 -1.396 H16 SNT 43 SNT H17 H17 H 0 1 N N N -15.666 -23.897 -12.544 -2.056 -3.477 -0.982 H17 SNT 44 SNT H18 H18 H 0 1 N N N -15.202 -23.657 -10.826 -1.359 -3.172 0.627 H18 SNT 45 SNT H19 H19 H 0 1 N N N -16.213 -22.431 -11.662 -2.974 -3.906 0.481 H19 SNT 46 SNT H20 H20 H 0 1 N N N -17.206 -20.107 -6.880 3.722 1.036 -0.282 H20 SNT 47 SNT H21 H21 H 0 1 N N N -17.168 -21.694 -6.039 2.837 0.006 -1.433 H21 SNT 48 SNT H22 H22 H 0 1 N N N -16.776 -21.877 -8.505 1.272 0.786 0.277 H22 SNT 49 SNT H23 H23 H 0 1 N N N -15.404 -22.489 -7.520 2.355 0.220 1.576 H23 SNT 50 SNT H24 H24 H 0 1 N N N -13.273 -17.532 -1.721 8.475 1.267 1.745 H24 SNT 51 SNT H25 H25 H 0 1 N N N -15.075 -17.788 -3.400 7.222 -0.728 1.028 H25 SNT 52 SNT H26 H26 H 0 1 N N N -11.536 -19.216 -12.602 -2.879 2.217 1.234 H26 SNT 53 SNT H27 H27 H 0 1 N N N -11.075 -20.109 -11.113 -1.900 2.106 -0.248 H27 SNT 54 SNT H28 H28 H 0 1 N N N -10.345 -20.557 -12.692 -3.646 2.436 -0.357 H28 SNT 55 # # 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 SNT C2 C1 DOUB Y N 1 SNT C2 C3 SING Y N 2 SNT C1 C15 SING Y N 3 SNT C3 C4 DOUB Y N 4 SNT C15 C16 DOUB Y N 5 SNT C4 C16 SING Y N 6 SNT C4 N1 SING N N 7 SNT N1 N5 SING Y N 8 SNT N1 C5 SING Y N 9 SNT N5 C17 DOUB Y N 10 SNT C5 C23 SING N N 11 SNT C5 C6 DOUB Y N 12 SNT C17 C18 SING N N 13 SNT C17 C6 SING Y N 14 SNT C6 C7 SING N N 15 SNT C7 N2 DOUB N E 16 SNT N2 N3 SING N N 17 SNT N3 C20 SING N N 18 SNT N3 C8 SING N N 19 SNT C20 C19 SING N N 20 SNT C8 C9 SING N N 21 SNT C19 N4 SING N N 22 SNT C9 N4 SING N N 23 SNT N4 C10 SING N N 24 SNT C10 C11 SING N N 25 SNT C11 C22 DOUB Y N 26 SNT C11 C12 SING Y N 27 SNT C22 C21 SING Y N 28 SNT C12 C13 DOUB Y N 29 SNT C21 C14 DOUB Y N 30 SNT C13 C14 SING Y N 31 SNT C3 H1 SING N N 32 SNT C2 H2 SING N N 33 SNT C1 H3 SING N N 34 SNT C7 H5 SING N N 35 SNT C8 H6 SING N N 36 SNT C8 H7 SING N N 37 SNT C9 H8 SING N N 38 SNT C9 H9 SING N N 39 SNT C10 H10 SING N N 40 SNT C10 H11 SING N N 41 SNT C12 H12 SING N N 42 SNT C13 H13 SING N N 43 SNT C14 H14 SING N N 44 SNT C15 H15 SING N N 45 SNT C16 H16 SING N N 46 SNT C18 H17 SING N N 47 SNT C18 H18 SING N N 48 SNT C18 H19 SING N N 49 SNT C19 H20 SING N N 50 SNT C19 H21 SING N N 51 SNT C20 H22 SING N N 52 SNT C20 H23 SING N N 53 SNT C21 H24 SING N N 54 SNT C22 H25 SING N N 55 SNT C23 H26 SING N N 56 SNT C23 H27 SING N N 57 SNT C23 H28 SING N N 58 # # 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 SNT SMILES ACDLabs 12.01 "N(=C/c1c(n(nc1C)c2ccccc2)C)\N3CCN(CC3)Cc4ccccc4" SNT InChI InChI 1.03 "InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24-17+" SNT InChIKey InChI 1.03 FOORCIAZMIWALX-JJIBRWJFSA-N SNT SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c2ccccc2)c(C)c1\C=N\N3CCN(CC3)Cc4ccccc4" SNT SMILES CACTVS 3.385 "Cc1nn(c2ccccc2)c(C)c1C=NN3CCN(CC3)Cc4ccccc4" SNT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)c2ccccc2)C)/C=N/N3CCN(CC3)Cc4ccccc4" SNT SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)c2ccccc2)C)C=NN3CCN(CC3)Cc4ccccc4" # # 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 SNT "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine" SNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-N-[4-(phenylmethyl)piperazin-1-yl]methanimine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNT "Create component" 2013-10-18 RCSB SNT "Initial release" 2014-01-22 RCSB SNT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SNT _pdbx_chem_comp_synonyms.name SANT-1 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##