data_2W6 # _chem_comp.id 2W6 _chem_comp.name "N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-06 _chem_comp.pdbx_modified_date 2014-06-27 _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 420.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2W6 _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 4PQN _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 2W6 C1 C1 C 0 1 Y N N -14.612 22.141 33.169 -4.492 2.753 1.047 C1 2W6 1 2W6 C2 C2 C 0 1 Y N N -15.053 21.985 31.842 -4.087 1.475 0.711 C2 2W6 2 2W6 C3 C3 C 0 1 Y N N -14.385 22.594 30.804 -4.293 1.000 -0.571 C3 2W6 3 2W6 C4 C4 C 0 1 Y N N -13.203 23.280 31.065 -4.904 1.803 -1.516 C4 2W6 4 2W6 C5 C5 C 0 1 Y N N -12.743 23.428 32.377 -5.310 3.081 -1.179 C5 2W6 5 2W6 C6 C6 C 0 1 Y N N -13.464 22.859 33.432 -5.103 3.556 0.102 C6 2W6 6 2W6 C7 C7 C 0 1 N N S -14.836 22.438 29.384 -3.851 -0.393 -0.938 C7 2W6 7 2W6 C8 C8 C 0 1 N N N -15.875 23.484 28.966 -4.395 -1.388 0.089 C8 2W6 8 2W6 C9 C9 C 0 1 N N N -16.061 23.444 27.426 -5.923 -1.415 0.014 C9 2W6 9 2W6 N10 N10 N 0 1 N N N -17.126 24.363 26.983 -6.445 -2.371 1.000 N10 2W6 10 2W6 C11 C11 C 0 1 N N N -17.449 24.167 25.546 -6.171 -1.916 2.370 C11 2W6 11 2W6 C12 C12 C 0 1 N N N -16.696 25.759 27.208 -7.882 -2.602 0.800 C12 2W6 12 2W6 N13 N13 N 0 1 Y N N -15.214 21.005 29.176 -2.387 -0.454 -0.949 N13 2W6 13 2W6 N14 N14 N 0 1 Y N N -16.498 20.574 29.287 -1.600 -1.210 -1.828 N14 2W6 14 2W6 C15 C15 C 0 1 Y N N -16.482 19.240 29.086 -0.342 -1.008 -1.532 C15 2W6 15 2W6 C16 C16 C 0 1 Y N N -15.163 18.819 28.882 -0.281 -0.114 -0.452 C16 2W6 16 2W6 C17 C17 C 0 1 Y N N -14.410 19.964 28.940 -1.553 0.217 -0.114 C17 2W6 17 2W6 N18 N18 N 0 1 N N N -14.646 17.558 28.634 0.892 0.360 0.165 N18 2W6 18 2W6 C19 C19 C 0 1 N N N -15.298 16.411 28.655 2.098 -0.052 -0.273 C19 2W6 19 2W6 O20 O20 O 0 1 N N N -16.507 16.314 28.832 2.173 -0.834 -1.201 O20 2W6 20 2W6 C21 C21 C 0 1 Y N N -14.489 15.167 28.537 3.328 0.446 0.375 C21 2W6 21 2W6 C22 C22 C 0 1 Y N N -15.058 13.840 28.395 4.650 0.116 0.031 C22 2W6 22 2W6 C23 C23 C 0 1 Y N N -13.930 12.945 28.329 5.441 0.808 0.888 C23 2W6 23 2W6 N24 N24 N 0 1 Y N N -12.843 13.712 28.478 4.632 1.513 1.695 N24 2W6 24 2W6 N25 N25 N 0 1 Y N N -13.155 15.053 28.606 3.400 1.294 1.387 N25 2W6 25 2W6 C26 C26 C 0 1 N N N -14.050 11.470 28.163 6.947 0.745 0.878 C26 2W6 26 2W6 C27 C27 C 0 1 N N N -15.473 11.007 28.432 7.373 -0.490 0.074 C27 2W6 27 2W6 C28 C28 C 0 1 N N N -16.515 11.929 27.781 6.645 -0.503 -1.273 C28 2W6 28 2W6 C29 C29 C 0 1 N N N -16.482 13.372 28.245 5.156 -0.800 -1.048 C29 2W6 29 2W6 C30 C30 C 0 1 N N N -15.620 9.600 27.890 8.883 -0.446 -0.165 C30 2W6 30 2W6 C31 C31 C 0 1 N N N -15.760 10.977 29.942 7.018 -1.755 0.858 C31 2W6 31 2W6 H1 H1 H 0 1 N N N -15.171 21.699 33.980 -4.334 3.123 2.050 H1 2W6 32 2W6 H2 H2 H 0 1 N N N -15.924 21.381 31.636 -3.609 0.848 1.449 H2 2W6 33 2W6 H3 H3 H 0 1 N N N -12.636 23.701 30.248 -5.065 1.432 -2.517 H3 2W6 34 2W6 H4 H4 H 0 1 N N N -11.835 23.979 32.575 -5.787 3.708 -1.917 H4 2W6 35 2W6 H5 H5 H 0 1 N N N -13.123 22.981 34.449 -5.423 4.553 0.367 H5 2W6 36 2W6 H6 H6 H 0 1 N N N -13.952 22.621 28.756 -4.233 -0.647 -1.927 H6 2W6 37 2W6 H7 H7 H 0 1 N N N -15.530 24.484 29.268 -4.003 -2.382 -0.125 H7 2W6 38 2W6 H8 H8 H 0 1 N N N -16.835 23.264 29.457 -4.086 -1.084 1.089 H8 2W6 39 2W6 H9 H9 H 0 1 N N N -16.326 22.420 27.125 -6.315 -0.421 0.228 H9 2W6 40 2W6 H10 H10 H 0 1 N N N -15.116 23.735 26.945 -6.232 -1.720 -0.986 H10 2W6 41 2W6 H12 H12 H 0 1 N N N -17.769 23.128 25.380 -6.505 -2.674 3.078 H12 2W6 42 2W6 H13 H13 H 0 1 N N N -18.260 24.851 25.256 -5.100 -1.753 2.491 H13 2W6 43 2W6 H14 H14 H 0 1 N N N -16.557 24.378 24.938 -6.704 -0.984 2.557 H14 2W6 44 2W6 H15 H15 H 0 1 N N N -16.457 25.903 28.272 -8.049 -3.004 -0.199 H15 2W6 45 2W6 H16 H16 H 0 1 N N N -15.804 25.970 26.600 -8.243 -3.312 1.543 H16 2W6 46 2W6 H17 H17 H 0 1 N N N -17.507 26.444 26.919 -8.420 -1.660 0.907 H17 2W6 47 2W6 H18 H18 H 0 1 N N N -17.350 18.598 29.083 0.504 -1.453 -2.033 H18 2W6 48 2W6 H19 H19 H 0 1 N N N -13.339 20.016 28.815 -1.848 0.888 0.680 H19 2W6 49 2W6 H20 H20 H 0 1 N N N -13.671 17.512 28.415 0.831 0.984 0.905 H20 2W6 50 2W6 H21 H21 H 0 1 N N N -11.909 13.355 28.495 4.931 2.102 2.406 H21 2W6 51 2W6 H22 H22 H 0 1 N N N -13.772 11.200 27.134 7.349 1.644 0.411 H22 2W6 52 2W6 H23 H23 H 0 1 N N N -13.370 10.972 28.869 7.318 0.664 1.900 H23 2W6 53 2W6 H24 H24 H 0 1 N N N -17.513 11.523 28.002 6.753 0.469 -1.754 H24 2W6 54 2W6 H25 H25 H 0 1 N N N -16.347 11.917 26.694 7.076 -1.274 -1.911 H25 2W6 55 2W6 H26 H26 H 0 1 N N N -16.995 14.003 27.505 5.031 -1.838 -0.737 H26 2W6 56 2W6 H27 H27 H 0 1 N N N -16.995 13.453 29.215 4.602 -0.623 -1.970 H27 2W6 57 2W6 H28 H28 H 0 1 N N N -14.871 8.945 28.360 9.403 -0.439 0.793 H28 2W6 58 2W6 H29 H29 H 0 1 N N N -16.629 9.224 28.115 9.187 -1.323 -0.736 H29 2W6 59 2W6 H30 H30 H 0 1 N N N -15.467 9.609 26.801 9.137 0.456 -0.722 H30 2W6 60 2W6 H31 H31 H 0 1 N N N -15.030 10.324 30.442 5.942 -1.786 1.029 H31 2W6 61 2W6 H32 H32 H 0 1 N N N -15.680 11.995 30.351 7.320 -2.633 0.287 H32 2W6 62 2W6 H33 H33 H 0 1 N N N -16.776 10.591 30.114 7.538 -1.747 1.815 H33 2W6 63 # 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 2W6 C11 N10 SING N N 1 2W6 N10 C12 SING N N 2 2W6 N10 C9 SING N N 3 2W6 C9 C8 SING N N 4 2W6 C28 C29 SING N N 5 2W6 C28 C27 SING N N 6 2W6 C30 C27 SING N N 7 2W6 C26 C23 SING N N 8 2W6 C26 C27 SING N N 9 2W6 C29 C22 SING N N 10 2W6 C23 C22 DOUB Y N 11 2W6 C23 N24 SING Y N 12 2W6 C22 C21 SING Y N 13 2W6 C27 C31 SING N N 14 2W6 N24 N25 SING Y N 15 2W6 C21 N25 DOUB Y N 16 2W6 C21 C19 SING N N 17 2W6 N18 C19 SING N N 18 2W6 N18 C16 SING N N 19 2W6 C19 O20 DOUB N N 20 2W6 C16 C17 DOUB Y N 21 2W6 C16 C15 SING Y N 22 2W6 C17 N13 SING Y N 23 2W6 C8 C7 SING N N 24 2W6 C15 N14 DOUB Y N 25 2W6 N13 N14 SING Y N 26 2W6 N13 C7 SING N N 27 2W6 C7 C3 SING N N 28 2W6 C3 C4 DOUB Y N 29 2W6 C3 C2 SING Y N 30 2W6 C4 C5 SING Y N 31 2W6 C2 C1 DOUB Y N 32 2W6 C5 C6 DOUB Y N 33 2W6 C1 C6 SING Y N 34 2W6 C1 H1 SING N N 35 2W6 C2 H2 SING N N 36 2W6 C4 H3 SING N N 37 2W6 C5 H4 SING N N 38 2W6 C6 H5 SING N N 39 2W6 C7 H6 SING N N 40 2W6 C8 H7 SING N N 41 2W6 C8 H8 SING N N 42 2W6 C9 H9 SING N N 43 2W6 C9 H10 SING N N 44 2W6 C11 H12 SING N N 45 2W6 C11 H13 SING N N 46 2W6 C11 H14 SING N N 47 2W6 C12 H15 SING N N 48 2W6 C12 H16 SING N N 49 2W6 C12 H17 SING N N 50 2W6 C15 H18 SING N N 51 2W6 C17 H19 SING N N 52 2W6 N18 H20 SING N N 53 2W6 N24 H21 SING N N 54 2W6 C26 H22 SING N N 55 2W6 C26 H23 SING N N 56 2W6 C28 H24 SING N N 57 2W6 C28 H25 SING N N 58 2W6 C29 H26 SING N N 59 2W6 C29 H27 SING N N 60 2W6 C30 H28 SING N N 61 2W6 C30 H29 SING N N 62 2W6 C30 H30 SING N N 63 2W6 C31 H31 SING N N 64 2W6 C31 H32 SING N N 65 2W6 C31 H33 SING N N 66 # 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 2W6 SMILES ACDLabs 12.01 "O=C(c1nnc2c1CCC(C2)(C)C)Nc3cn(nc3)C(c4ccccc4)CCN(C)C" 2W6 InChI InChI 1.03 "InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1" 2W6 InChIKey InChI 1.03 XFYUTGIEFKGWND-NRFANRHFSA-N 2W6 SMILES_CANONICAL CACTVS 3.385 "CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4" 2W6 SMILES CACTVS 3.385 "CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4" 2W6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)[C@@H](CCN(C)C)c4ccccc4)C1)C" 2W6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)C(CCN(C)C)c4ccccc4)C1)C" # 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 2W6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide" 2W6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1-[(1S)-3-(dimethylamino)-1-phenyl-propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2W6 "Create component" 2014-03-06 RCSB 2W6 "Initial release" 2014-07-02 RCSB #