data_6V5 # _chem_comp.id 6V5 _chem_comp.name "N-(2-isopropoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)-2-(3-(phenylcarbamoyl)phenyl)thiazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H33 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-01 _chem_comp.pdbx_modified_date 2016-11-11 _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 583.701 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5GJG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6V5 C1 C1 C 0 1 Y N N -17.845 -48.050 -18.771 -5.763 -1.044 0.343 C1 6V5 1 6V5 C2 C2 C 0 1 Y N N -16.930 -49.092 -18.985 -5.037 0.071 0.770 C2 6V5 2 6V5 C3 C3 C 0 1 Y N N -15.703 -49.082 -18.316 -3.659 0.073 0.674 C3 6V5 3 6V5 C4 C4 C 0 1 Y N N -15.372 -48.006 -17.417 -2.995 -1.037 0.151 C4 6V5 4 6V5 C5 C5 C 0 1 Y N N -16.298 -46.986 -17.229 -3.717 -2.146 -0.274 C5 6V5 5 6V5 C6 C6 C 0 1 Y N N -17.513 -47.005 -17.900 -5.092 -2.153 -0.180 C6 6V5 6 6V5 C7 C7 C 0 1 N N N -19.179 -48.035 -19.463 -7.235 -1.054 0.449 C7 6V5 7 6V5 C12 C8 C 0 1 N N N -14.578 -50.962 -19.495 -3.684 2.210 1.718 C12 6V5 8 6V5 C13 C9 C 0 1 N N N -13.572 -51.955 -19.020 -2.755 2.991 2.651 C13 6V5 9 6V5 C14 C10 C 0 1 N N N -14.127 -50.285 -20.751 -4.244 3.151 0.650 C14 6V5 10 6V5 C15 C11 C 0 1 N N N -21.420 -48.663 -18.855 -7.257 1.313 -0.194 C15 6V5 11 6V5 O8 O1 O 0 1 N N N -19.210 -48.380 -20.622 -7.812 -2.063 0.804 O8 6V5 12 6V5 N9 N1 N 0 1 N N N -20.311 -47.687 -18.778 -7.939 0.056 0.151 N9 6V5 13 6V5 N10 N2 N 0 1 N N N -14.113 -48.055 -16.753 -1.603 -1.034 0.055 N10 6V5 14 6V5 O11 O2 O 0 1 N N N -14.681 -50.007 -18.395 -2.950 1.157 1.089 O11 6V5 15 6V5 C16 C12 C 0 1 N N N -22.576 -48.308 -17.884 -7.844 1.841 -1.507 C16 6V5 16 6V5 N17 N3 N 0 1 N N N -23.046 -46.940 -18.103 -9.304 1.941 -1.382 N17 6V5 17 6V5 C18 C13 C 0 1 N N N -21.933 -46.015 -17.896 -9.912 0.621 -1.164 C18 6V5 18 6V5 C19 C14 C 0 1 N N N -20.797 -46.299 -18.889 -9.409 0.043 0.163 C19 6V5 19 6V5 C20 C15 C 0 1 N N N -24.196 -46.612 -17.200 -9.889 2.603 -2.555 C20 6V5 20 6V5 C21 C16 C 0 1 N N N -13.408 -47.116 -16.002 -0.924 -2.198 0.075 C21 6V5 21 6V5 C22 C17 C 0 1 Y N N -11.990 -47.509 -15.761 0.549 -2.192 0.055 C22 6V5 22 6V5 O23 O3 O 0 1 N N N -13.860 -46.010 -15.602 -1.527 -3.254 0.108 O23 6V5 23 6V5 N24 N4 N 0 1 Y N N -11.510 -48.744 -16.190 1.255 -1.070 0.023 N24 6V5 24 6V5 C25 C18 C 0 1 Y N N -10.228 -48.846 -15.944 2.545 -1.214 0.009 C25 6V5 25 6V5 S26 S1 S 0 1 Y N N -9.534 -47.470 -15.164 2.942 -2.928 0.038 S26 6V5 26 6V5 C27 C19 C 0 1 Y N N -11.073 -46.698 -15.186 1.280 -3.329 0.073 C27 6V5 27 6V5 C28 C20 C 0 1 Y N N -9.386 -50.003 -16.261 3.529 -0.109 -0.025 C28 6V5 28 6V5 C29 C21 C 0 1 Y N N -9.863 -50.997 -17.111 3.091 1.217 -0.040 C29 6V5 29 6V5 C30 C22 C 0 1 Y N N -9.073 -52.092 -17.425 4.008 2.250 -0.073 C30 6V5 30 6V5 C31 C23 C 0 1 Y N N -7.804 -52.208 -16.885 5.361 1.979 -0.091 C31 6V5 31 6V5 C32 C24 C 0 1 Y N N -7.300 -51.213 -16.048 5.812 0.657 -0.076 C32 6V5 32 6V5 C33 C25 C 0 1 Y N N -8.095 -50.105 -15.748 4.893 -0.389 -0.037 C33 6V5 33 6V5 C34 C26 C 0 1 N N N -5.911 -51.378 -15.501 7.262 0.369 -0.097 C34 6V5 34 6V5 N35 N5 N 0 1 N N N -5.161 -50.249 -15.432 8.150 1.382 -0.129 N35 6V5 35 6V5 O36 O4 O 0 1 N N N -5.500 -52.482 -15.144 7.653 -0.782 -0.084 O36 6V5 36 6V5 C37 C27 C 0 1 Y N N -3.889 -50.061 -14.830 9.517 1.111 -0.253 C37 6V5 37 6V5 C38 C28 C 0 1 Y N N -2.967 -51.093 -14.634 9.945 0.030 -1.013 C38 6V5 38 6V5 C39 C29 C 0 1 Y N N -1.743 -50.822 -14.043 11.295 -0.235 -1.134 C39 6V5 39 6V5 C40 C30 C 0 1 Y N N -1.421 -49.529 -13.658 12.220 0.574 -0.499 C40 6V5 40 6V5 C41 C31 C 0 1 Y N N -2.327 -48.501 -13.861 11.796 1.650 0.259 C41 6V5 41 6V5 C42 C32 C 0 1 Y N N -3.557 -48.759 -14.448 10.448 1.924 0.379 C42 6V5 42 6V5 H1 H1 H 0 1 N N N -17.173 -49.897 -19.663 -5.553 0.930 1.174 H1 6V5 43 6V5 H2 H2 H 0 1 N N N -16.070 -46.173 -16.556 -3.201 -3.003 -0.678 H2 6V5 44 6V5 H3 H3 H 0 1 N N N -18.215 -46.199 -17.747 -5.651 -3.016 -0.511 H3 6V5 45 6V5 H4 H4 H 0 1 N N N -15.545 -51.458 -19.664 -4.505 1.785 2.296 H4 6V5 46 6V5 H5 H5 H 0 1 N N N -13.935 -52.432 -18.098 -1.934 3.415 2.073 H5 6V5 47 6V5 H6 H6 H 0 1 N N N -13.420 -52.721 -19.794 -3.315 3.794 3.131 H6 6V5 48 6V5 H7 H7 H 0 1 N N N -12.619 -51.444 -18.818 -2.356 2.320 3.411 H7 6V5 49 6V5 H8 H8 H 0 1 N N N -14.890 -49.561 -21.072 -3.422 3.575 0.073 H8 6V5 50 6V5 H9 H9 H 0 1 N N N -13.179 -49.759 -20.564 -4.905 2.595 -0.014 H9 6V5 51 6V5 H10 H10 H 0 1 N N N -13.980 -51.037 -21.540 -4.803 3.954 1.131 H10 6V5 52 6V5 H11 H11 H 0 1 N N N -21.811 -48.675 -19.883 -7.415 2.045 0.598 H11 6V5 53 6V5 H12 H12 H 0 1 N N N -21.034 -49.660 -18.598 -6.190 1.128 -0.318 H12 6V5 54 6V5 H13 H13 H 0 1 N N N -13.644 -48.933 -16.843 -1.124 -0.195 -0.026 H13 6V5 55 6V5 H14 H14 H 0 1 N N N -23.411 -49.005 -18.049 -7.429 2.826 -1.721 H14 6V5 56 6V5 H15 H15 H 0 1 N N N -22.217 -48.403 -16.848 -7.594 1.156 -2.318 H15 6V5 57 6V5 H17 H17 H 0 1 N N N -21.553 -46.132 -16.870 -10.997 0.721 -1.130 H17 6V5 58 6V5 H18 H18 H 0 1 N N N -22.289 -44.984 -18.040 -9.634 -0.046 -1.980 H18 6V5 59 6V5 H19 H19 H 0 1 N N N -19.963 -45.612 -18.683 -9.766 -0.981 0.275 H19 6V5 60 6V5 H20 H20 H 0 1 N N N -21.167 -46.131 -19.911 -9.774 0.653 0.989 H20 6V5 61 6V5 H21 H21 H 0 1 N N N -25.017 -47.323 -17.378 -10.961 2.732 -2.403 H21 6V5 62 6V5 H22 H22 H 0 1 N N N -23.871 -46.682 -16.152 -9.421 3.578 -2.693 H22 6V5 63 6V5 H23 H23 H 0 1 N N N -24.545 -45.590 -17.408 -9.720 1.990 -3.441 H23 6V5 64 6V5 H24 H24 H 0 1 N N N -11.276 -45.711 -14.798 0.878 -4.331 0.103 H24 6V5 65 6V5 H25 H25 H 0 1 N N N -10.856 -50.914 -17.529 2.033 1.435 -0.026 H25 6V5 66 6V5 H26 H26 H 0 1 N N N -9.448 -52.855 -18.091 3.664 3.273 -0.085 H26 6V5 67 6V5 H27 H27 H 0 1 N N N -7.201 -53.074 -17.113 6.073 2.791 -0.116 H27 6V5 68 6V5 H28 H28 H 0 1 N N N -7.706 -49.322 -15.114 5.236 -1.413 -0.022 H28 6V5 69 6V5 H29 H29 H 0 1 N N N -5.558 -49.439 -15.864 7.842 2.300 -0.067 H29 6V5 70 6V5 H30 H30 H 0 1 N N N -3.208 -52.100 -14.942 9.224 -0.603 -1.509 H30 6V5 71 6V5 H31 H31 H 0 1 N N N -1.036 -51.622 -13.881 11.629 -1.075 -1.725 H31 6V5 72 6V5 H32 H32 H 0 1 N N N -0.465 -49.324 -13.200 13.275 0.364 -0.594 H32 6V5 73 6V5 H33 H33 H 0 1 N N N -2.075 -47.495 -13.561 12.521 2.280 0.755 H33 6V5 74 6V5 H34 H34 H 0 1 N N N -4.258 -47.953 -14.610 10.118 2.768 0.967 H34 6V5 75 # 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 6V5 C14 C12 SING N N 1 6V5 O8 C7 DOUB N N 2 6V5 C12 C13 SING N N 3 6V5 C12 O11 SING N N 4 6V5 C7 N9 SING N N 5 6V5 C7 C1 SING N N 6 6V5 C2 C1 DOUB Y N 7 6V5 C2 C3 SING Y N 8 6V5 C19 N9 SING N N 9 6V5 C19 C18 SING N N 10 6V5 C15 N9 SING N N 11 6V5 C15 C16 SING N N 12 6V5 C1 C6 SING Y N 13 6V5 O11 C3 SING N N 14 6V5 C3 C4 DOUB Y N 15 6V5 N17 C18 SING N N 16 6V5 N17 C16 SING N N 17 6V5 N17 C20 SING N N 18 6V5 C6 C5 DOUB Y N 19 6V5 C30 C29 SING Y N 20 6V5 C30 C31 DOUB Y N 21 6V5 C4 C5 SING Y N 22 6V5 C4 N10 SING N N 23 6V5 C29 C28 DOUB Y N 24 6V5 C31 C32 SING Y N 25 6V5 N10 C21 SING N N 26 6V5 C28 C25 SING N N 27 6V5 C28 C33 SING Y N 28 6V5 N24 C25 DOUB Y N 29 6V5 N24 C22 SING Y N 30 6V5 C32 C33 DOUB Y N 31 6V5 C32 C34 SING N N 32 6V5 C21 C22 SING N N 33 6V5 C21 O23 DOUB N N 34 6V5 C25 S26 SING Y N 35 6V5 C22 C27 DOUB Y N 36 6V5 C34 N35 SING N N 37 6V5 C34 O36 DOUB N N 38 6V5 N35 C37 SING N N 39 6V5 C27 S26 SING Y N 40 6V5 C37 C38 DOUB Y N 41 6V5 C37 C42 SING Y N 42 6V5 C38 C39 SING Y N 43 6V5 C42 C41 DOUB Y N 44 6V5 C39 C40 DOUB Y N 45 6V5 C41 C40 SING Y N 46 6V5 C2 H1 SING N N 47 6V5 C5 H2 SING N N 48 6V5 C6 H3 SING N N 49 6V5 C12 H4 SING N N 50 6V5 C13 H5 SING N N 51 6V5 C13 H6 SING N N 52 6V5 C13 H7 SING N N 53 6V5 C14 H8 SING N N 54 6V5 C14 H9 SING N N 55 6V5 C14 H10 SING N N 56 6V5 C15 H11 SING N N 57 6V5 C15 H12 SING N N 58 6V5 N10 H13 SING N N 59 6V5 C16 H14 SING N N 60 6V5 C16 H15 SING N N 61 6V5 C18 H17 SING N N 62 6V5 C18 H18 SING N N 63 6V5 C19 H19 SING N N 64 6V5 C19 H20 SING N N 65 6V5 C20 H21 SING N N 66 6V5 C20 H22 SING N N 67 6V5 C20 H23 SING N N 68 6V5 C27 H24 SING N N 69 6V5 C29 H25 SING N N 70 6V5 C30 H26 SING N N 71 6V5 C31 H27 SING N N 72 6V5 C33 H28 SING N N 73 6V5 N35 H29 SING N N 74 6V5 C38 H30 SING N N 75 6V5 C39 H31 SING N N 76 6V5 C40 H32 SING N N 77 6V5 C41 H33 SING N N 78 6V5 C42 H34 SING N N 79 # 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 6V5 InChI InChI 1.03 "InChI=1S/C32H33N5O4S/c1-21(2)41-28-19-24(32(40)37-16-14-36(3)15-17-37)12-13-26(28)34-30(39)27-20-42-31(35-27)23-9-7-8-22(18-23)29(38)33-25-10-5-4-6-11-25/h4-13,18-21H,14-17H2,1-3H3,(H,33,38)(H,34,39)" 6V5 InChIKey InChI 1.03 CKGXWWJPWNFXBV-UHFFFAOYSA-N 6V5 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(C)CC5" 6V5 SMILES CACTVS 3.385 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(C)CC5" 6V5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(CC5)C" 6V5 SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)Oc1cc(ccc1NC(=O)c2csc(n2)c3cccc(c3)C(=O)Nc4ccccc4)C(=O)N5CCN(CC5)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 6V5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-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 6V5 "Create component" 2016-07-01 PDBJ 6V5 "Modify name" 2016-07-05 PDBJ 6V5 "Initial release" 2016-11-16 RCSB #