data_9C9 # _chem_comp.id 9C9 _chem_comp.name "2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 Cl2 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-13 _chem_comp.pdbx_modified_date 2018-06-22 _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 542.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9C9 _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 5ZFI _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 9C9 C1 C1 C 0 1 N N N -10.969 24.766 51.586 2.547 -0.366 -1.398 C1 9C9 1 9C9 O2 O1 O 0 1 N N N -10.657 24.473 50.428 2.039 -0.723 -2.440 O2 9C9 2 9C9 CL1 CL1 CL 0 0 N N N -10.433 21.192 54.321 2.432 -0.592 3.165 CL1 9C9 3 9C9 C6 C2 C 0 1 Y N N -11.973 20.673 53.601 1.620 -1.565 1.978 C6 9C9 4 9C9 C7 C3 C 0 1 Y N N -12.645 19.612 54.185 0.329 -2.004 2.209 C7 9C9 5 9C9 C8 C4 C 0 1 Y N N -13.831 19.152 53.645 -0.318 -2.778 1.264 C8 9C9 6 9C9 C9 C5 C 0 1 Y N N -14.375 19.807 52.552 0.326 -3.115 0.088 C9 9C9 7 9C9 C10 C6 C 0 1 Y N N -13.685 20.861 51.960 1.617 -2.676 -0.144 C10 9C9 8 9C9 CL2 CL2 CL 0 0 N N N -14.390 21.692 50.575 2.422 -3.093 -1.625 CL2 9C9 9 9C9 C5 C7 C 0 1 Y N N -12.516 21.341 52.506 2.263 -1.897 0.799 C5 9C9 10 9C9 C4 C8 C 0 1 N N N -11.734 22.422 51.755 3.670 -1.419 0.547 C4 9C9 11 9C9 C3 C9 C 0 1 N N R -11.729 23.795 52.431 3.818 -1.022 -0.923 C3 9C9 12 9C9 C11 C10 C 0 1 N N N -13.134 24.243 52.648 4.981 -0.036 -1.072 C11 9C9 13 9C9 N12 N1 N 0 1 N N N -13.297 25.321 53.591 5.000 0.863 0.086 N12 9C9 14 9C9 C13 C11 C 0 1 N N N -12.454 26.330 53.824 3.894 1.659 0.365 C13 9C9 15 9C9 N14 N2 N 0 1 N N N -12.923 27.286 54.502 4.010 2.945 0.411 N14 9C9 16 9C9 N62 N3 N 0 1 N N N -14.219 27.176 54.878 5.227 3.552 0.075 N62 9C9 17 9C9 C63 C12 C 0 1 N N N -15.122 28.187 54.290 5.939 4.364 1.065 C63 9C9 18 9C9 C68 C13 C 0 1 N N N -14.337 27.108 56.351 5.787 3.375 -1.267 C68 9C9 19 9C9 C15 C14 C 0 1 N N N -10.936 26.258 53.562 2.557 1.002 0.613 C15 9C9 20 9C9 N16 N4 N 0 1 N N N -10.597 25.909 52.163 1.973 0.615 -0.678 N16 9C9 21 9C9 C17 C15 C 0 1 N N N -9.737 26.859 51.436 0.775 1.293 -1.179 C17 9C9 22 9C9 C19 C16 C 0 1 N N N -8.446 26.155 50.973 -0.444 0.470 -0.847 C19 9C9 23 9C9 O30 O2 O 0 1 N N N -7.951 25.278 51.667 -0.321 -0.589 -0.268 O30 9C9 24 9C9 N20 N5 N 0 1 N N N -7.907 26.570 49.799 -1.669 0.911 -1.194 N20 9C9 25 9C9 C21 C17 C 0 1 Y N N -6.773 25.989 49.240 -2.806 0.191 -0.809 C21 9C9 26 9C9 C25 C18 C 0 1 Y N N -5.844 25.231 49.994 -4.017 0.845 -0.640 C25 9C9 27 9C9 C26 C19 C 0 1 Y N N -4.743 24.633 49.354 -5.145 0.126 -0.257 C26 9C9 28 9C9 C27 C20 C 0 1 Y N N -4.542 24.825 47.989 -5.052 -1.248 -0.045 C27 9C9 29 9C9 C28 C21 C 0 1 Y N N -5.446 25.571 47.249 -3.842 -1.893 -0.215 C28 9C9 30 9C9 C29 C22 C 0 1 Y N N -6.542 26.165 47.870 -2.723 -1.180 -0.601 C29 9C9 31 9C9 C60 C23 C 0 1 Y N N -3.740 23.830 50.124 -6.445 0.820 -0.075 C60 9C9 32 9C9 C64 C24 C 0 1 Y N N -3.995 22.968 51.202 -6.685 2.197 -0.253 C64 9C9 33 9C9 N63 N6 N 0 1 Y N N -2.813 22.427 51.597 -7.947 2.424 -0.000 N63 9C9 34 9C9 N71 N7 N 0 1 Y N N -1.845 22.949 50.733 -8.557 1.213 0.347 N71 9C9 35 9C9 C67 C25 C 0 1 N N N -0.448 22.499 50.987 -9.966 1.032 0.704 C67 9C9 36 9C9 C61 C26 C 0 1 Y N N -2.375 23.789 49.859 -7.624 0.240 0.290 C61 9C9 37 9C9 H1 H1 H 0 1 N N N -12.239 19.141 55.068 -0.174 -1.742 3.128 H1 9C9 38 9C9 H2 H2 H 0 1 N N N -14.328 18.292 54.070 -1.326 -3.120 1.445 H2 9C9 39 9C9 H3 H3 H 0 1 N N N -15.333 19.500 52.160 -0.180 -3.720 -0.650 H3 9C9 40 9C9 H4 H4 H 0 1 N N N -12.179 22.534 50.755 3.879 -0.557 1.179 H4 9C9 41 9C9 H5 H5 H 0 1 N N N -10.692 22.085 51.657 4.372 -2.220 0.780 H5 9C9 42 9C9 H6 H6 H 0 1 N N N -11.228 23.702 53.406 4.014 -1.911 -1.523 H6 9C9 43 9C9 H7 H7 H 0 1 N N N -13.539 24.574 51.680 5.920 -0.586 -1.123 H7 9C9 44 9C9 H8 H8 H 0 1 N N N -13.713 23.382 53.013 4.849 0.547 -1.984 H8 9C9 45 9C9 H9 H9 H 0 1 N N N -14.138 25.312 54.133 5.784 0.903 0.657 H9 9C9 46 9C9 H10 H10 H 0 1 N N N -16.147 28.018 54.651 6.621 3.730 1.632 H10 9C9 47 9C9 H11 H11 H 0 1 N N N -14.790 29.193 54.587 6.506 5.143 0.557 H11 9C9 48 9C9 H12 H12 H 0 1 N N N -15.101 28.103 53.193 5.220 4.822 1.744 H12 9C9 49 9C9 H13 H13 H 0 1 N N N -13.648 26.344 56.740 5.494 4.215 -1.897 H13 9C9 50 9C9 H14 H14 H 0 1 N N N -14.082 28.086 56.785 6.875 3.331 -1.203 H14 9C9 51 9C9 H15 H15 H 0 1 N N N -15.369 26.843 56.624 5.410 2.448 -1.699 H15 9C9 52 9C9 H16 H16 H 0 1 N N N -10.503 25.496 54.226 2.695 0.116 1.232 H16 9C9 53 9C9 H17 H17 H 0 1 N N N -10.495 27.239 53.793 1.894 1.703 1.120 H17 9C9 54 9C9 H18 H18 H 0 1 N N N -9.477 27.696 52.100 0.689 2.273 -0.711 H18 9C9 55 9C9 H19 H19 H 0 1 N N N -10.278 27.242 50.558 0.849 1.412 -2.260 H19 9C9 56 9C9 H20 H20 H 0 1 N N N -8.344 27.327 49.314 -1.763 1.727 -1.709 H20 9C9 57 9C9 H21 H21 H 0 1 N N N -5.981 25.112 51.059 -4.084 1.911 -0.805 H21 9C9 58 9C9 H22 H22 H 0 1 N N N -3.679 24.391 47.506 -5.926 -1.809 0.252 H22 9C9 59 9C9 H23 H23 H 0 1 N N N -5.300 25.692 46.186 -3.773 -2.959 -0.054 H23 9C9 60 9C9 H24 H24 H 0 1 N N N -7.222 26.769 47.288 -1.780 -1.689 -0.733 H24 9C9 61 9C9 H25 H25 H 0 1 N N N -4.962 22.770 51.641 -5.954 2.935 -0.547 H25 9C9 62 9C9 H26 H26 H 0 1 N N N -0.434 21.810 51.844 -10.544 0.820 -0.196 H26 9C9 63 9C9 H27 H27 H 0 1 N N N -0.061 21.983 50.096 -10.060 0.200 1.401 H27 9C9 64 9C9 H28 H28 H 0 1 N N N 0.184 23.372 51.209 -10.342 1.942 1.171 H28 9C9 65 9C9 H29 H29 H 0 1 N N N -1.850 24.336 49.090 -7.782 -0.808 0.499 H29 9C9 66 # 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 9C9 C28 C29 DOUB Y N 1 9C9 C28 C27 SING Y N 2 9C9 C29 C21 SING Y N 3 9C9 C27 C26 DOUB Y N 4 9C9 C21 N20 SING N N 5 9C9 C21 C25 DOUB Y N 6 9C9 C26 C25 SING Y N 7 9C9 C26 C60 SING N N 8 9C9 N20 C19 SING N N 9 9C9 C61 C60 DOUB Y N 10 9C9 C61 N71 SING Y N 11 9C9 C60 C64 SING Y N 12 9C9 O2 C1 DOUB N N 13 9C9 CL2 C10 SING N N 14 9C9 N71 C67 SING N N 15 9C9 N71 N63 SING Y N 16 9C9 C19 C17 SING N N 17 9C9 C19 O30 DOUB N N 18 9C9 C64 N63 DOUB Y N 19 9C9 C17 N16 SING N N 20 9C9 C1 N16 SING N N 21 9C9 C1 C3 SING N N 22 9C9 C4 C3 SING N N 23 9C9 C4 C5 SING N N 24 9C9 C10 C5 DOUB Y N 25 9C9 C10 C9 SING Y N 26 9C9 N16 C15 SING N N 27 9C9 C3 C11 SING N N 28 9C9 C5 C6 SING Y N 29 9C9 C9 C8 DOUB Y N 30 9C9 C11 N12 SING N N 31 9C9 C15 C13 SING N N 32 9C9 N12 C13 SING N N 33 9C9 C6 C7 DOUB Y N 34 9C9 C6 CL1 SING N N 35 9C9 C8 C7 SING Y N 36 9C9 C13 N14 DOUB N Z 37 9C9 C63 N62 SING N N 38 9C9 N14 N62 SING N N 39 9C9 N62 C68 SING N N 40 9C9 C7 H1 SING N N 41 9C9 C8 H2 SING N N 42 9C9 C9 H3 SING N N 43 9C9 C4 H4 SING N N 44 9C9 C4 H5 SING N N 45 9C9 C3 H6 SING N N 46 9C9 C11 H7 SING N N 47 9C9 C11 H8 SING N N 48 9C9 N12 H9 SING N N 49 9C9 C63 H10 SING N N 50 9C9 C63 H11 SING N N 51 9C9 C63 H12 SING N N 52 9C9 C68 H13 SING N N 53 9C9 C68 H14 SING N N 54 9C9 C68 H15 SING N N 55 9C9 C15 H16 SING N N 56 9C9 C15 H17 SING N N 57 9C9 C17 H18 SING N N 58 9C9 C17 H19 SING N N 59 9C9 N20 H20 SING N N 60 9C9 C25 H21 SING N N 61 9C9 C27 H22 SING N N 62 9C9 C28 H23 SING N N 63 9C9 C29 H24 SING N N 64 9C9 C64 H25 SING N N 65 9C9 C67 H26 SING N N 66 9C9 C67 H27 SING N N 67 9C9 C67 H28 SING N N 68 9C9 C61 H29 SING N N 69 # 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 9C9 SMILES ACDLabs 12.01 "C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O" 9C9 InChI InChI 1.03 "InChI=1S/C26H29Cl2N7O2/c1-33(2)32-24-15-35(26(37)18(12-29-24)11-21-22(27)8-5-9-23(21)28)16-25(36)31-20-7-4-6-17(10-20)19-13-30-34(3)14-19/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,29,32)(H,31,36)/t18-/m1/s1" 9C9 InChIKey InChI 1.03 GKZIYEBJQVXMQL-GOSISDBHSA-N 9C9 SMILES_CANONICAL CACTVS 3.385 "CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl" 9C9 SMILES CACTVS 3.385 "CN(C)N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[CH](CN1)Cc4c(Cl)cccc4Cl" 9C9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cccc(c2)NC(=O)CN3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4Cl)Cl" 9C9 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c(cccc4Cl)Cl" # 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 9C9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide" 9C9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{Z},6~{R})-6-[[2,6-bis(chloranyl)phenyl]methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-[3-(1-methylpyrazol-4-yl)phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9C9 "Create component" 2018-03-13 PDBJ 9C9 "Initial release" 2018-06-27 RCSB #