data_6TC # _chem_comp.id 6TC _chem_comp.name "~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H32 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-20 _chem_comp.pdbx_modified_date 2016-07-15 _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 552.686 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TC _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 5KH5 _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 6TC C26 C1 C 0 1 Y N N 1.330 6.450 -8.495 -4.834 -4.355 1.891 C26 6TC 1 6TC C25 C2 C 0 1 Y N N 1.515 7.423 -7.540 -5.136 -3.018 1.709 C25 6TC 2 6TC C27 C3 C 0 1 Y N N 0.420 5.438 -8.282 -4.057 -5.021 0.962 C27 6TC 3 6TC C31 C4 C 0 1 Y N N -2.295 8.677 -7.431 -3.566 0.944 -1.081 C31 6TC 4 6TC C24 C5 C 0 1 Y N N 0.785 7.381 -6.373 -4.660 -2.348 0.597 C24 6TC 5 6TC C28 C6 C 0 1 Y N N -0.309 5.397 -7.114 -3.581 -4.350 -0.149 C28 6TC 6 6TC C7 C7 C 0 1 Y N N -5.236 10.813 -7.819 4.750 1.069 -0.250 C7 6TC 7 6TC C39 C8 C 0 1 Y N N -5.923 11.884 -5.808 3.498 0.959 1.790 C39 6TC 8 6TC C6 C9 C 0 1 Y N N -4.530 11.937 -8.178 5.814 0.438 0.365 C6 6TC 9 6TC C40 C10 C 0 1 Y N N -5.219 13.011 -6.158 4.561 0.332 2.412 C40 6TC 10 6TC C32 C11 C 0 1 Y N N -1.756 9.825 -7.956 -4.436 1.891 -0.635 C32 6TC 11 6TC C36 C12 C 0 1 Y N N -1.514 11.950 -5.020 -3.560 2.384 2.905 C36 6TC 12 6TC C38 C13 C 0 1 Y N N -2.372 9.580 -5.211 -2.547 0.825 1.106 C38 6TC 13 6TC C19 C14 C 0 1 Y N N -4.267 5.503 -5.017 0.200 -1.775 -1.222 C19 6TC 14 6TC C35 C15 C 0 1 Y N N -0.989 12.929 -5.826 -4.509 3.290 3.034 C35 6TC 15 6TC C37 C16 C 0 1 Y N N -1.837 10.754 -5.711 -3.447 1.801 1.577 C37 6TC 16 6TC C30 C17 C 0 1 Y N N -2.593 8.551 -6.096 -2.612 0.398 -0.211 C30 6TC 17 6TC C18 C18 C 0 1 Y N N -4.404 6.791 -5.587 -0.282 -0.580 -0.645 C18 6TC 18 6TC C23 C19 C 0 1 Y N N -0.128 6.371 -6.157 -3.882 -3.013 -0.331 C23 6TC 19 6TC C8 C20 C 0 1 Y N N -5.931 10.786 -6.634 3.595 1.332 0.462 C8 6TC 20 6TC C5 C21 C 0 1 Y N N -4.527 13.026 -7.342 5.722 0.067 1.699 C5 6TC 21 6TC C33 C22 C 0 1 Y N N -1.538 10.849 -7.064 -4.392 2.333 0.693 C33 6TC 22 6TC C29 C23 C 0 1 Y N N -3.124 7.301 -5.622 -1.674 -0.633 -0.699 C29 6TC 23 6TC C16 C24 C 0 1 N N N -5.622 7.414 -6.035 0.531 0.513 -0.090 C16 6TC 24 6TC C13 C25 C 0 1 N N N -7.888 8.981 -2.504 1.273 1.081 -4.567 C13 6TC 25 6TC C1 C26 C 0 1 N N N -5.429 15.521 -6.643 9.146 -0.960 2.417 C1 6TC 26 6TC C3 C27 C 0 1 N N N -4.107 16.321 -8.555 7.721 -2.092 0.705 C3 6TC 27 6TC C22 C28 C 0 1 N N N -0.898 6.349 -4.882 -3.365 -2.283 -1.543 C22 6TC 28 6TC C9 C29 C 0 1 N N N -6.696 9.572 -6.244 2.438 2.026 -0.210 C9 6TC 29 6TC C12 C30 C 0 1 N N N -7.183 8.062 -3.449 1.048 1.534 -3.148 C12 6TC 30 6TC C11 C31 C 0 1 N N N -5.985 8.783 -4.032 1.769 0.585 -2.188 C11 6TC 31 6TC C2 C32 C 0 1 N N N -4.805 15.127 -7.956 7.925 -0.806 1.508 C2 6TC 32 6TC N20 N1 N 0 1 Y N N -3.000 5.213 -4.712 -0.824 -2.492 -1.594 N20 6TC 33 6TC N21 N2 N 0 1 Y N N -2.335 6.315 -5.090 -2.004 -1.808 -1.283 N21 6TC 34 6TC N14 N3 N 0 1 N N N -7.539 8.733 -1.203 0.728 1.770 -5.589 N14 6TC 35 6TC N10 N4 N 0 1 N N N -5.904 8.644 -5.470 1.550 1.026 -0.809 N10 6TC 36 6TC O17 O1 O 0 1 N N N -6.337 6.848 -6.851 0.285 0.954 1.016 O17 6TC 37 6TC O15 O2 O 0 1 N N N -8.679 9.835 -2.874 1.944 0.095 -4.790 O15 6TC 38 6TC O4 O3 O 0 1 N N N -3.815 14.150 -7.696 6.766 -0.554 2.307 O4 6TC 39 6TC S34 S1 S 0 1 Y N N -0.883 12.392 -7.447 -5.377 3.527 1.530 S34 6TC 40 6TC H1 H1 H 0 1 N N N 1.899 6.480 -9.413 -5.202 -4.877 2.762 H1 6TC 41 6TC H2 H2 H 0 1 N N N 2.229 8.216 -7.705 -5.744 -2.498 2.434 H2 6TC 42 6TC H3 H3 H 0 1 N N N 0.278 4.675 -9.033 -3.821 -6.065 1.105 H3 6TC 43 6TC H4 H4 H 0 1 N N N -2.492 7.844 -8.090 -3.615 0.609 -2.106 H4 6TC 44 6TC H5 H5 H 0 1 N N N 0.929 8.144 -5.622 -4.897 -1.303 0.454 H5 6TC 45 6TC H6 H6 H 0 1 N N N -1.021 4.602 -6.949 -2.973 -4.871 -0.874 H6 6TC 46 6TC H7 H7 H 0 1 N N N -5.244 9.951 -8.469 4.823 1.361 -1.287 H7 6TC 47 6TC H8 H8 H 0 1 N N N -6.473 11.861 -4.879 2.595 1.165 2.344 H8 6TC 48 6TC H9 H9 H 0 1 N N N -3.983 11.963 -9.109 6.716 0.232 -0.191 H9 6TC 49 6TC H10 H10 H 0 1 N N N -5.211 13.874 -5.509 4.489 0.049 3.451 H10 6TC 50 6TC H11 H11 H 0 1 N N N -1.518 9.918 -9.005 -5.168 2.305 -1.312 H11 6TC 51 6TC H12 H12 H 0 1 N N N -1.667 12.078 -3.959 -2.914 2.098 3.722 H12 6TC 52 6TC H13 H13 H 0 1 N N N -2.608 9.475 -4.162 -1.810 0.403 1.774 H13 6TC 53 6TC H14 H14 H 0 1 N N N -5.095 4.830 -4.848 1.239 -2.047 -1.338 H14 6TC 54 6TC H15 H15 H 0 1 N N N -0.684 13.907 -5.483 -4.724 3.819 3.951 H15 6TC 55 6TC H16 H16 H 0 1 N N N -5.939 14.651 -6.203 10.030 -1.152 1.808 H16 6TC 56 6TC H17 H17 H 0 1 N N N -4.645 15.872 -5.956 9.292 -0.044 2.989 H17 6TC 57 6TC H18 H18 H 0 1 N N N -6.158 16.327 -6.811 8.988 -1.794 3.100 H18 6TC 58 6TC H19 H19 H 0 1 N N N -4.845 17.107 -8.773 8.604 -2.283 0.096 H19 6TC 59 6TC H20 H20 H 0 1 N N N -3.362 16.705 -7.843 7.562 -2.926 1.388 H20 6TC 60 6TC H21 H21 H 0 1 N N N -3.604 16.022 -9.487 6.851 -1.981 0.058 H21 6TC 61 6TC H22 H22 H 0 1 N N N -0.605 5.456 -4.310 -3.356 -2.958 -2.399 H22 6TC 62 6TC H23 H23 H 0 1 N N N -0.648 7.252 -4.305 -4.011 -1.432 -1.759 H23 6TC 63 6TC H24 H24 H 0 1 N N N -7.565 9.880 -5.644 1.885 2.608 0.528 H24 6TC 64 6TC H25 H25 H 0 1 N N N -7.042 9.065 -7.157 2.815 2.690 -0.988 H25 6TC 65 6TC H26 H26 H 0 1 N N N -7.867 7.769 -4.259 1.439 2.544 -3.023 H26 6TC 66 6TC H27 H27 H 0 1 N N N -6.847 7.164 -2.909 -0.020 1.529 -2.930 H27 6TC 67 6TC H28 H28 H 0 1 N N N -5.070 8.367 -3.585 1.377 -0.424 -2.313 H28 6TC 68 6TC H29 H29 H 0 1 N N N -6.061 9.852 -3.784 2.837 0.590 -2.407 H29 6TC 69 6TC H30 H30 H 0 1 N N N -5.575 14.751 -8.646 8.083 0.029 0.825 H30 6TC 70 6TC H31 H31 H 0 1 N N N -7.943 9.274 -0.465 0.192 2.558 -5.412 H31 6TC 71 6TC H32 H32 H 0 1 N N N -6.880 8.011 -0.991 0.873 1.478 -6.503 H32 6TC 72 # 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 6TC C3 C2 SING N N 1 6TC C26 C27 DOUB Y N 2 6TC C26 C25 SING Y N 3 6TC C27 C28 SING Y N 4 6TC C6 C7 DOUB Y N 5 6TC C6 C5 SING Y N 6 6TC C2 O4 SING N N 7 6TC C2 C1 SING N N 8 6TC C32 C31 DOUB Y N 9 6TC C32 C33 SING Y N 10 6TC C7 C8 SING Y N 11 6TC O4 C5 SING N N 12 6TC C25 C24 DOUB Y N 13 6TC S34 C33 SING Y N 14 6TC S34 C35 SING Y N 15 6TC C31 C30 SING Y N 16 6TC C5 C40 DOUB Y N 17 6TC C28 C23 DOUB Y N 18 6TC C33 C37 DOUB Y N 19 6TC O17 C16 DOUB N N 20 6TC C8 C9 SING N N 21 6TC C8 C39 DOUB Y N 22 6TC C24 C23 SING Y N 23 6TC C9 N10 SING N N 24 6TC C40 C39 SING Y N 25 6TC C23 C22 SING N N 26 6TC C30 C29 SING N N 27 6TC C30 C38 DOUB Y N 28 6TC C16 C18 SING N N 29 6TC C16 N10 SING N N 30 6TC C35 C36 DOUB Y N 31 6TC C37 C38 SING Y N 32 6TC C37 C36 SING Y N 33 6TC C29 C18 DOUB Y N 34 6TC C29 N21 SING Y N 35 6TC C18 C19 SING Y N 36 6TC N10 C11 SING N N 37 6TC N21 C22 SING N N 38 6TC N21 N20 SING Y N 39 6TC C19 N20 DOUB Y N 40 6TC C11 C12 SING N N 41 6TC C12 C13 SING N N 42 6TC O15 C13 DOUB N N 43 6TC C13 N14 SING N N 44 6TC C26 H1 SING N N 45 6TC C25 H2 SING N N 46 6TC C27 H3 SING N N 47 6TC C31 H4 SING N N 48 6TC C24 H5 SING N N 49 6TC C28 H6 SING N N 50 6TC C7 H7 SING N N 51 6TC C39 H8 SING N N 52 6TC C6 H9 SING N N 53 6TC C40 H10 SING N N 54 6TC C32 H11 SING N N 55 6TC C36 H12 SING N N 56 6TC C38 H13 SING N N 57 6TC C19 H14 SING N N 58 6TC C35 H15 SING N N 59 6TC C1 H16 SING N N 60 6TC C1 H17 SING N N 61 6TC C1 H18 SING N N 62 6TC C3 H19 SING N N 63 6TC C3 H20 SING N N 64 6TC C3 H21 SING N N 65 6TC C22 H22 SING N N 66 6TC C22 H23 SING N N 67 6TC C9 H24 SING N N 68 6TC C9 H25 SING N N 69 6TC C12 H26 SING N N 70 6TC C12 H27 SING N N 71 6TC C11 H28 SING N N 72 6TC C11 H29 SING N N 73 6TC C2 H30 SING N N 74 6TC N14 H31 SING N N 75 6TC N14 H32 SING N N 76 # 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 6TC InChI InChI 1.03 "InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)" 6TC InChIKey InChI 1.03 YEDMOKVDDMHGJC-UHFFFAOYSA-N 6TC SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1" 6TC SMILES CACTVS 3.385 "CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1" 6TC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)Oc1ccc(cc1)CN(CCC(=O)N)C(=O)c2cnn(c2c3ccc4c(c3)ccs4)Cc5ccccc5" 6TC SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)Oc1ccc(cc1)CN(CCC(=O)N)C(=O)c2cnn(c2c3ccc4c(c3)ccs4)Cc5ccccc5" # 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 6TC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-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 6TC "Create component" 2016-06-20 RCSB 6TC "Initial release" 2016-07-20 RCSB #