data_3Z4 # _chem_comp.id 3Z4 _chem_comp.name "4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H27 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2015-01-23 _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 545.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Z4 _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 4X7L _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 3Z4 C32 C1 C 0 1 N N N 31.034 6.946 -4.902 -8.797 -0.893 2.382 C32 3Z4 1 3Z4 N4 N1 N 0 1 N N N 30.297 8.185 -4.587 -7.595 -1.648 2.020 N4 3Z4 2 3Z4 C24 C2 C 0 1 Y N N 29.676 8.342 -3.408 -6.538 -1.009 1.405 C24 3Z4 3 3Z4 N3 N2 N 0 1 Y N N 29.076 9.473 -3.030 -6.509 0.245 1.108 N3 3Z4 4 3Z4 S1 S1 S 0 1 Y N N 29.519 7.202 -2.161 -5.037 -1.788 0.923 S1 3Z4 5 3Z4 C23 C3 C 0 1 Y N N 28.631 8.218 -1.130 -4.427 -0.257 0.300 C23 3Z4 6 3Z4 C28 C4 C 0 1 Y N N 28.103 8.036 0.156 -3.220 0.067 -0.308 C28 3Z4 7 3Z4 C22 C5 C 0 1 Y N N 28.512 9.451 -1.804 -5.402 0.725 0.508 C22 3Z4 8 3Z4 C25 C6 C 0 1 Y N N 27.842 10.491 -1.171 -5.129 2.046 0.088 C25 3Z4 9 3Z4 C26 C7 C 0 1 Y N N 27.310 10.311 0.098 -3.947 2.356 -0.507 C26 3Z4 10 3Z4 C27 C8 C 0 1 Y N N 27.439 9.098 0.780 -2.977 1.372 -0.718 C27 3Z4 11 3Z4 C16 C9 C 0 1 Y N N 26.818 9.064 2.044 -1.690 1.722 -1.366 C16 3Z4 12 3Z4 C17 C10 C 0 1 Y N N 27.452 9.579 3.184 -0.492 1.623 -0.648 C17 3Z4 13 3Z4 N5 N3 N 0 1 N N N 28.711 10.049 3.098 -0.502 1.199 0.673 N5 3Z4 14 3Z4 C21 C11 C 0 1 Y N N 25.494 8.590 2.151 -1.669 2.144 -2.692 C21 3Z4 15 3Z4 C29 C12 C 0 1 N N N 24.723 8.039 0.933 -2.957 2.244 -3.468 C29 3Z4 16 3Z4 C20 C13 C 0 1 Y N N 24.829 8.599 3.382 -0.470 2.471 -3.301 C20 3Z4 17 3Z4 C19 C14 C 0 1 Y N N 25.466 9.106 4.512 0.715 2.383 -2.604 C19 3Z4 18 3Z4 C18 C15 C 0 1 Y N N 26.783 9.583 4.421 0.718 1.957 -1.273 C18 3Z4 19 3Z4 C30 C16 C 0 1 N N N 27.491 10.160 5.667 1.988 1.857 -0.529 C30 3Z4 20 3Z4 O2 O1 O 0 1 N N N 28.432 10.947 5.500 2.544 2.867 -0.135 O2 3Z4 21 3Z4 C13 C17 C 0 1 N N N 27.028 9.880 7.105 2.582 0.545 -0.264 C13 3Z4 22 3Z4 C15 C18 C 0 1 N N N 26.394 8.751 7.632 2.110 -0.751 -0.768 C15 3Z4 23 3Z4 O1 O2 O 0 1 N N N 26.072 7.720 7.034 1.148 -0.942 -1.489 O1 3Z4 24 3Z4 N2 N4 N 0 1 N N N 26.192 8.976 8.931 2.946 -1.690 -0.282 N2 3Z4 25 3Z4 C7 C19 C 0 1 Y N N 25.643 8.069 9.766 2.852 -3.065 -0.523 C7 3Z4 26 3Z4 C8 C20 C 0 1 Y N N 26.511 7.383 10.630 2.924 -3.963 0.534 C8 3Z4 27 3Z4 C9 C21 C 0 1 Y N N 26.036 6.413 11.524 2.830 -5.320 0.292 C9 3Z4 28 3Z4 C10 C22 C 0 1 Y N N 24.668 6.116 11.533 2.667 -5.784 -1.000 C10 3Z4 29 3Z4 C11 C23 C 0 1 Y N N 23.800 6.791 10.668 2.596 -4.892 -2.054 C11 3Z4 30 3Z4 C12 C24 C 0 1 Y N N 24.284 7.759 9.778 2.681 -3.534 -1.819 C12 3Z4 31 3Z4 N1 N5 N 0 1 N N N 26.656 10.096 9.245 3.922 -1.069 0.503 N1 3Z4 32 3Z4 C31 C25 C 0 1 N N N 26.603 10.704 10.594 5.008 -1.760 1.202 C31 3Z4 33 3Z4 C14 C26 C 0 1 N N N 27.178 10.746 8.190 3.712 0.278 0.514 C14 3Z4 34 3Z4 C1 C27 C 0 1 Y N N 27.778 12.023 8.199 4.531 1.277 1.224 C1 3Z4 35 3Z4 C2 C28 C 0 1 Y N N 28.901 12.211 9.026 3.923 2.213 2.067 C2 3Z4 36 3Z4 C3 C29 C 0 1 Y N N 29.545 13.451 9.111 4.696 3.144 2.728 C3 3Z4 37 3Z4 C4 C30 C 0 1 Y N N 29.067 14.522 8.357 6.070 3.154 2.559 C4 3Z4 38 3Z4 C5 C31 C 0 1 Y N N 27.949 14.343 7.539 6.678 2.231 1.727 C5 3Z4 39 3Z4 C6 C32 C 0 1 Y N N 27.301 13.101 7.458 5.919 1.290 1.063 C6 3Z4 40 3Z4 H1 H1 H 0 1 N N N 31.465 7.022 -5.911 -8.530 -0.098 3.078 H1 3Z4 41 3Z4 H2 H2 H 0 1 N N N 31.841 6.803 -4.168 -9.238 -0.459 1.485 H2 3Z4 42 3Z4 H3 H3 H 0 1 N N N 30.345 6.089 -4.861 -9.517 -1.562 2.854 H3 3Z4 43 3Z4 H4 H4 H 0 1 N N N 30.955 8.934 -4.663 -7.542 -2.598 2.212 H4 3Z4 44 3Z4 H5 H5 H 0 1 N N N 28.208 7.086 0.660 -2.470 -0.696 -0.462 H5 3Z4 45 3Z4 H6 H6 H 0 1 N N N 27.735 11.443 -1.669 -5.869 2.818 0.241 H6 3Z4 46 3Z4 H7 H7 H 0 1 N N N 26.784 11.128 0.570 -3.756 3.372 -0.821 H7 3Z4 47 3Z4 H8 H8 H 0 1 N N N 29.007 10.376 3.995 -1.345 1.044 1.127 H8 3Z4 48 3Z4 H9 H9 H 0 1 N N N 29.320 9.317 2.792 0.335 1.056 1.143 H9 3Z4 49 3Z4 H10 H10 H 0 1 N N N 24.899 6.957 0.846 -3.377 3.243 -3.347 H10 3Z4 50 3Z4 H11 H11 H 0 1 N N N 23.647 8.226 1.065 -2.761 2.058 -4.524 H11 3Z4 51 3Z4 H12 H12 H 0 1 N N N 25.073 8.542 0.019 -3.665 1.505 -3.094 H12 3Z4 52 3Z4 H13 H13 H 0 1 N N N 23.823 8.213 3.456 -0.464 2.797 -4.331 H13 3Z4 53 3Z4 H14 H14 H 0 1 N N N 24.947 9.132 5.459 1.646 2.641 -3.089 H14 3Z4 54 3Z4 H15 H15 H 0 1 N N N 27.567 7.607 10.606 3.052 -3.601 1.543 H15 3Z4 55 3Z4 H16 H16 H 0 1 N N N 26.713 5.904 12.194 2.886 -6.019 1.114 H16 3Z4 56 3Z4 H17 H17 H 0 1 N N N 24.283 5.366 12.208 2.595 -6.845 -1.186 H17 3Z4 57 3Z4 H18 H18 H 0 1 N N N 22.744 6.563 10.686 2.468 -5.258 -3.063 H18 3Z4 58 3Z4 H19 H19 H 0 1 N N N 23.607 8.263 9.104 2.621 -2.838 -2.642 H19 3Z4 59 3Z4 H20 H20 H 0 1 N N N 26.138 9.997 11.297 4.987 -2.819 0.948 H20 3Z4 60 3Z4 H21 H21 H 0 1 N N N 27.624 10.938 10.931 5.964 -1.332 0.900 H21 3Z4 61 3Z4 H22 H22 H 0 1 N N N 26.008 11.628 10.556 4.881 -1.641 2.278 H22 3Z4 62 3Z4 H23 H23 H 0 1 N N N 29.274 11.381 9.608 2.852 2.206 2.200 H23 3Z4 63 3Z4 H24 H24 H 0 1 N N N 30.403 13.577 9.754 4.228 3.868 3.379 H24 3Z4 64 3Z4 H25 H25 H 0 1 N N N 29.558 15.483 8.405 6.669 3.886 3.079 H25 3Z4 65 3Z4 H26 H26 H 0 1 N N N 27.577 15.175 6.959 7.751 2.245 1.600 H26 3Z4 66 3Z4 H27 H27 H 0 1 N N N 26.435 12.982 6.823 6.396 0.570 0.414 H27 3Z4 67 # 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 3Z4 C32 N4 SING N N 1 3Z4 N4 C24 SING N N 2 3Z4 C24 N3 DOUB Y N 3 3Z4 C24 S1 SING Y N 4 3Z4 N3 C22 SING Y N 5 3Z4 S1 C23 SING Y N 6 3Z4 C22 C25 DOUB Y N 7 3Z4 C22 C23 SING Y N 8 3Z4 C25 C26 SING Y N 9 3Z4 C23 C28 DOUB Y N 10 3Z4 C26 C27 DOUB Y N 11 3Z4 C28 C27 SING Y N 12 3Z4 C27 C16 SING N N 13 3Z4 C29 C21 SING N N 14 3Z4 C16 C21 DOUB Y N 15 3Z4 C16 C17 SING Y N 16 3Z4 C21 C20 SING Y N 17 3Z4 N5 C17 SING N N 18 3Z4 C17 C18 DOUB Y N 19 3Z4 C20 C19 DOUB Y N 20 3Z4 C18 C19 SING Y N 21 3Z4 C18 C30 SING N N 22 3Z4 O2 C30 DOUB N N 23 3Z4 C30 C13 SING N N 24 3Z4 O1 C15 DOUB N N 25 3Z4 C13 C15 SING N N 26 3Z4 C13 C14 DOUB N N 27 3Z4 C6 C5 DOUB Y N 28 3Z4 C6 C1 SING Y N 29 3Z4 C5 C4 SING Y N 30 3Z4 C15 N2 SING N N 31 3Z4 C14 C1 SING N N 32 3Z4 C14 N1 SING N N 33 3Z4 C1 C2 DOUB Y N 34 3Z4 C4 C3 DOUB Y N 35 3Z4 N2 N1 SING N N 36 3Z4 N2 C7 SING N N 37 3Z4 C2 C3 SING Y N 38 3Z4 N1 C31 SING N N 39 3Z4 C7 C12 DOUB Y N 40 3Z4 C7 C8 SING Y N 41 3Z4 C12 C11 SING Y N 42 3Z4 C8 C9 DOUB Y N 43 3Z4 C11 C10 DOUB Y N 44 3Z4 C9 C10 SING Y N 45 3Z4 C32 H1 SING N N 46 3Z4 C32 H2 SING N N 47 3Z4 C32 H3 SING N N 48 3Z4 N4 H4 SING N N 49 3Z4 C28 H5 SING N N 50 3Z4 C25 H6 SING N N 51 3Z4 C26 H7 SING N N 52 3Z4 N5 H8 SING N N 53 3Z4 N5 H9 SING N N 54 3Z4 C29 H10 SING N N 55 3Z4 C29 H11 SING N N 56 3Z4 C29 H12 SING N N 57 3Z4 C20 H13 SING N N 58 3Z4 C19 H14 SING N N 59 3Z4 C8 H15 SING N N 60 3Z4 C9 H16 SING N N 61 3Z4 C10 H17 SING N N 62 3Z4 C11 H18 SING N N 63 3Z4 C12 H19 SING N N 64 3Z4 C31 H20 SING N N 65 3Z4 C31 H21 SING N N 66 3Z4 C31 H22 SING N N 67 3Z4 C2 H23 SING N N 68 3Z4 C3 H24 SING N N 69 3Z4 C4 H25 SING N N 70 3Z4 C5 H26 SING N N 71 3Z4 C6 H27 SING N N 72 # 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 3Z4 SMILES ACDLabs 12.01 "O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C" 3Z4 InChI InChI 1.03 "InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)" 3Z4 InChIKey InChI 1.03 XUIZYNXJUPSUNY-UHFFFAOYSA-N 3Z4 SMILES_CANONICAL CACTVS 3.385 "CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6" 3Z4 SMILES CACTVS 3.385 "CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6" 3Z4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6" 3Z4 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6" # 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 3Z4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one" 3Z4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2-azanyl-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3Z4 "Create component" 2014-12-11 RCSB 3Z4 "Initial release" 2015-01-28 RCSB #