data_ECM # _chem_comp.id ECM _chem_comp.name "7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H39 Cl2 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-02 _chem_comp.pdbx_modified_date 2018-01-26 _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 712.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ECM _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 6BW8 _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 ECM C10 C1 C 0 1 N N N 13.159 29.185 33.457 3.276 1.717 -0.298 C10 ECM 1 ECM C13 C2 C 0 1 Y N N 15.088 31.677 34.749 -0.499 1.225 -0.711 C13 ECM 2 ECM C15 C3 C 0 1 N N N 13.921 34.011 35.533 -0.690 -1.132 0.250 C15 ECM 3 ECM C17 C4 C 0 1 Y N N 13.903 36.572 35.822 -1.305 -3.425 0.510 C17 ECM 4 ECM C20 C5 C 0 1 Y N N 12.528 39.029 35.967 -0.907 -5.932 1.660 C20 ECM 5 ECM C21 C6 C 0 1 Y N N 13.621 38.871 35.086 -0.281 -5.613 0.456 C21 ECM 6 ECM C22 C7 C 0 1 Y N N 14.330 37.656 34.999 -0.477 -4.353 -0.127 C22 ECM 7 ECM C24 C8 C 0 1 N N N 16.309 36.907 33.596 0.323 -3.173 -2.207 C24 ECM 8 ECM C26 C9 C 0 1 Y N N 14.235 39.770 34.155 0.624 -6.342 -0.452 C26 ECM 9 ECM C01 C10 C 0 1 N N N 15.601 24.611 30.544 7.934 1.502 -2.082 C01 ECM 10 ECM C02 C11 C 0 1 Y N N 15.142 25.236 31.844 7.328 1.918 -0.766 C02 ECM 11 ECM C03 C12 C 0 1 Y N N 14.862 24.443 32.949 8.143 2.360 0.261 C03 ECM 12 ECM C05 C13 C 0 1 Y N N 14.445 25.034 34.129 7.590 2.742 1.470 C05 ECM 13 ECM C06 C14 C 0 1 N N N 14.138 24.123 35.333 8.480 3.224 2.587 C06 ECM 14 ECM C07 C15 C 0 1 Y N N 14.305 26.423 34.213 6.222 2.684 1.653 C07 ECM 15 ECM C08 C16 C 0 1 Y N N 14.583 27.212 33.100 5.403 2.241 0.625 C08 ECM 16 ECM C11 C17 C 0 1 N N N 13.157 30.742 33.290 1.795 1.721 0.089 C11 ECM 17 ECM C12 C18 C 0 1 N N N 14.563 31.428 33.329 0.959 1.222 -1.091 C12 ECM 18 ECM C14 C19 C 0 1 Y N N 14.797 32.741 35.649 -1.178 0.211 -0.139 C14 ECM 19 ECM C18 C20 C 0 1 Y N N 12.827 36.750 36.705 -1.915 -3.756 1.708 C18 ECM 20 ECM C19 C21 C 0 1 Y N N 12.129 37.978 36.775 -1.716 -5.004 2.279 C19 ECM 21 ECM C25 C22 C 0 1 Y N N 15.263 39.061 33.568 0.906 -5.491 -1.481 C25 ECM 22 ECM C27 C23 C 0 1 N N N 13.832 41.235 33.870 1.126 -7.710 -0.280 C27 ECM 23 ECM C30 C24 C 0 1 N N N 15.916 35.195 36.299 -2.613 -1.947 -0.983 C30 ECM 24 ECM C31 C25 C 0 1 N N N 15.997 34.832 37.761 -3.875 -1.408 -0.311 C31 ECM 25 ECM C32 C26 C 0 1 N N N 15.342 33.487 37.885 -3.503 -0.290 0.670 C32 ECM 26 ECM C35 C27 C 0 1 Y N N 16.218 31.404 36.704 -2.655 1.870 -0.383 C35 ECM 27 ECM C36 C28 C 0 1 Y N N 16.015 30.827 35.462 -1.410 2.300 -0.882 C36 ECM 28 ECM C37 C29 C 0 1 Y N N 16.663 29.626 35.117 -1.281 3.590 -1.415 C37 ECM 29 ECM C38 C30 C 0 1 Y N N 17.527 29.004 36.036 -2.358 4.427 -1.451 C38 ECM 30 ECM C39 C31 C 0 1 Y N N 17.740 29.593 37.295 -3.591 4.017 -0.962 C39 ECM 31 ECM C41 C32 C 0 1 Y N N 17.100 30.776 37.637 -3.750 2.745 -0.427 C41 ECM 32 ECM C42 C33 C 0 1 Y N N 17.328 31.439 39.022 -5.071 2.315 0.096 C42 ECM 33 ECM C43 C34 C 0 1 Y N N 18.183 32.568 39.315 -5.519 2.467 1.376 C43 ECM 34 ECM C44 C35 C 0 1 N N N 19.080 33.322 38.327 -4.764 3.103 2.514 C44 ECM 35 ECM C46 C36 C 0 1 N N N 18.752 33.867 41.298 -7.616 1.898 2.626 C46 ECM 36 ECM C48 C37 C 0 1 Y N N 16.719 31.129 40.250 -6.091 1.681 -0.640 C48 ECM 37 ECM C49 C38 C 0 1 N N N 15.710 30.013 40.507 -6.033 1.319 -2.101 C49 ECM 38 ECM C50 C39 C 0 1 Y N N 15.004 26.615 31.919 5.959 1.863 -0.588 C50 ECM 39 ECM N16 N1 N 0 1 N N N 14.570 35.239 35.855 -1.512 -2.164 -0.058 N16 ECM 40 ECM N23 N2 N 0 1 Y N N 15.303 37.829 34.073 0.257 -4.318 -1.296 N23 ECM 41 ECM N34 N3 N 0 1 Y N N 15.473 32.564 36.766 -2.496 0.586 0.068 N34 ECM 42 ECM N45 N4 N 0 1 Y N N 18.051 32.816 40.594 -6.762 1.946 1.437 N45 ECM 43 ECM N47 N5 N 0 1 Y N N 17.205 31.986 41.150 -7.096 1.462 0.166 N47 ECM 44 ECM O09 O1 O 0 1 N N N 14.461 28.655 33.155 4.057 2.183 0.804 O09 ECM 45 ECM O28 O2 O 0 1 N N N 14.327 42.163 34.558 1.953 -8.245 -1.201 O28 ECM 46 ECM O29 O3 O 0 1 N N N 13.008 41.491 32.961 0.796 -8.361 0.692 O29 ECM 47 ECM O33 O4 O 0 1 N N N 12.796 33.972 35.155 0.379 -1.297 0.808 O33 ECM 48 ECM CL04 CL1 CL 0 0 N N N 15.025 22.685 32.881 9.863 2.435 0.032 CL04 ECM 49 ECM CL40 CL2 CL 0 0 N N N 18.806 28.830 38.427 -4.944 5.103 -1.018 CL40 ECM 50 ECM H1 H1 H 0 1 N N N 12.420 28.745 32.772 3.581 0.703 -0.557 H1 ECM 51 ECM H2 H2 H 0 1 N N N 12.895 28.930 34.494 3.429 2.372 -1.155 H2 ECM 52 ECM H3 H3 H 0 1 N N N 12.003 39.972 36.010 -0.755 -6.903 2.109 H3 ECM 53 ECM H4 H4 H 0 1 N N N 16.199 35.943 34.115 -0.469 -3.255 -2.951 H4 ECM 54 ECM H5 H5 H 0 1 N N N 16.185 36.757 32.513 0.196 -2.250 -1.641 H5 ECM 55 ECM H6 H6 H 0 1 N N N 17.309 37.319 33.797 1.291 -3.162 -2.707 H6 ECM 56 ECM H7 H7 H 0 1 N N N 16.699 24.541 30.538 7.996 2.367 -2.743 H7 ECM 57 ECM H8 H8 H 0 1 N N N 15.169 23.604 30.449 8.933 1.102 -1.912 H8 ECM 58 ECM H9 H9 H 0 1 N N N 15.268 25.234 29.700 7.310 0.737 -2.544 H9 ECM 59 ECM H10 H10 H 0 1 N N N 15.051 23.985 35.931 8.606 4.304 2.511 H10 ECM 60 ECM H11 H11 H 0 1 N N N 13.359 24.588 35.955 8.024 2.978 3.546 H11 ECM 61 ECM H12 H12 H 0 1 N N N 13.784 23.146 34.972 9.453 2.738 2.511 H12 ECM 62 ECM H13 H13 H 0 1 N N N 13.983 26.881 35.136 5.790 2.982 2.597 H13 ECM 63 ECM H14 H14 H 0 1 N N N 12.550 31.169 34.102 1.642 1.065 0.946 H14 ECM 64 ECM H15 H15 H 0 1 N N N 12.692 30.978 32.321 1.490 2.734 0.347 H15 ECM 65 ECM H16 H16 H 0 1 N N N 15.280 30.781 32.802 1.264 0.208 -1.350 H16 ECM 66 ECM H17 H17 H 0 1 N N N 14.492 32.395 32.810 1.112 1.877 -1.949 H17 ECM 67 ECM H18 H18 H 0 1 N N N 12.526 35.933 37.344 -2.551 -3.037 2.202 H18 ECM 68 ECM H19 H19 H 0 1 N N N 11.295 38.095 37.451 -2.201 -5.252 3.211 H19 ECM 69 ECM H20 H20 H 0 1 N N N 15.933 39.446 32.814 1.548 -5.720 -2.319 H20 ECM 70 ECM H21 H21 H 0 1 N N N 16.463 34.443 35.712 -2.853 -2.893 -1.469 H21 ECM 71 ECM H22 H22 H 0 1 N N N 16.376 36.183 36.149 -2.292 -1.236 -1.745 H22 ECM 72 ECM H23 H23 H 0 1 N N N 17.047 34.778 38.085 -4.550 -1.014 -1.071 H23 ECM 73 ECM H24 H24 H 0 1 N N N 15.463 35.576 38.371 -4.370 -2.215 0.230 H24 ECM 74 ECM H25 H25 H 0 1 N N N 14.267 33.659 38.045 -4.392 0.293 0.910 H25 ECM 75 ECM H26 H26 H 0 1 N N N 15.770 32.993 38.770 -3.101 -0.728 1.584 H26 ECM 76 ECM H27 H27 H 0 1 N N N 16.497 29.182 34.147 -0.327 3.922 -1.798 H27 ECM 77 ECM H28 H28 H 0 1 N N N 18.023 28.081 35.777 -2.250 5.419 -1.864 H28 ECM 78 ECM H29 H29 H 0 1 N N N 18.516 34.153 37.879 -4.978 4.172 2.541 H29 ECM 79 ECM H30 H30 H 0 1 N N N 19.958 33.719 38.858 -5.073 2.647 3.455 H30 ECM 80 ECM H31 H31 H 0 1 N N N 19.411 32.635 37.534 -3.694 2.951 2.371 H31 ECM 81 ECM H32 H32 H 0 1 N N N 18.462 33.855 42.359 -8.224 2.802 2.673 H32 ECM 82 ECM H33 H33 H 0 1 N N N 19.837 33.705 41.212 -8.267 1.025 2.572 H33 ECM 83 ECM H34 H34 H 0 1 N N N 18.490 34.841 40.858 -6.994 1.833 3.518 H34 ECM 84 ECM H35 H35 H 0 1 N N N 15.428 30.011 41.570 -5.624 0.314 -2.210 H35 ECM 85 ECM H36 H36 H 0 1 N N N 14.814 30.180 39.891 -7.037 1.351 -2.523 H36 ECM 86 ECM H37 H37 H 0 1 N N N 16.160 29.044 40.245 -5.395 2.030 -2.627 H37 ECM 87 ECM H38 H38 H 0 1 N N N 15.225 27.226 31.056 5.323 1.522 -1.392 H38 ECM 88 ECM H39 H39 H 0 1 N N N 13.976 42.996 34.266 2.257 -9.150 -1.045 H39 ECM 89 # 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 ECM C01 C02 SING N N 1 ECM C02 C50 DOUB Y N 2 ECM C02 C03 SING Y N 3 ECM C50 C08 SING Y N 4 ECM CL04 C03 SING N N 5 ECM C03 C05 DOUB Y N 6 ECM O29 C27 DOUB N N 7 ECM C08 O09 SING N N 8 ECM C08 C07 DOUB Y N 9 ECM O09 C10 SING N N 10 ECM C11 C12 SING N N 11 ECM C11 C10 SING N N 12 ECM C12 C13 SING N N 13 ECM C25 N23 SING Y N 14 ECM C25 C26 DOUB Y N 15 ECM C24 N23 SING N N 16 ECM C27 C26 SING N N 17 ECM C27 O28 SING N N 18 ECM N23 C22 SING Y N 19 ECM C05 C07 SING Y N 20 ECM C05 C06 SING N N 21 ECM C26 C21 SING Y N 22 ECM C13 C36 SING Y N 23 ECM C13 C14 DOUB Y N 24 ECM C22 C21 DOUB Y N 25 ECM C22 C17 SING Y N 26 ECM C21 C20 SING Y N 27 ECM C37 C36 DOUB Y N 28 ECM C37 C38 SING Y N 29 ECM O33 C15 DOUB N N 30 ECM C36 C35 SING Y N 31 ECM C15 C14 SING N N 32 ECM C15 N16 SING N N 33 ECM C14 N34 SING Y N 34 ECM C17 N16 SING N N 35 ECM C17 C18 DOUB Y N 36 ECM N16 C30 SING N N 37 ECM C20 C19 DOUB Y N 38 ECM C38 C39 DOUB Y N 39 ECM C30 C31 SING N N 40 ECM C35 N34 SING Y N 41 ECM C35 C41 DOUB Y N 42 ECM C18 C19 SING Y N 43 ECM N34 C32 SING N N 44 ECM C39 C41 SING Y N 45 ECM C39 CL40 SING N N 46 ECM C41 C42 SING N N 47 ECM C31 C32 SING N N 48 ECM C44 C43 SING N N 49 ECM C42 C43 DOUB Y N 50 ECM C42 C48 SING Y N 51 ECM C43 N45 SING Y N 52 ECM C48 C49 SING N N 53 ECM C48 N47 DOUB Y N 54 ECM N45 N47 SING Y N 55 ECM N45 C46 SING N N 56 ECM C10 H1 SING N N 57 ECM C10 H2 SING N N 58 ECM C20 H3 SING N N 59 ECM C24 H4 SING N N 60 ECM C24 H5 SING N N 61 ECM C24 H6 SING N N 62 ECM C01 H7 SING N N 63 ECM C01 H8 SING N N 64 ECM C01 H9 SING N N 65 ECM C06 H10 SING N N 66 ECM C06 H11 SING N N 67 ECM C06 H12 SING N N 68 ECM C07 H13 SING N N 69 ECM C11 H14 SING N N 70 ECM C11 H15 SING N N 71 ECM C12 H16 SING N N 72 ECM C12 H17 SING N N 73 ECM C18 H18 SING N N 74 ECM C19 H19 SING N N 75 ECM C25 H20 SING N N 76 ECM C30 H21 SING N N 77 ECM C30 H22 SING N N 78 ECM C31 H23 SING N N 79 ECM C31 H24 SING N N 80 ECM C32 H25 SING N N 81 ECM C32 H26 SING N N 82 ECM C37 H27 SING N N 83 ECM C38 H28 SING N N 84 ECM C44 H29 SING N N 85 ECM C44 H30 SING N N 86 ECM C44 H31 SING N N 87 ECM C46 H32 SING N N 88 ECM C46 H33 SING N N 89 ECM C46 H34 SING N N 90 ECM C49 H35 SING N N 91 ECM C49 H36 SING N N 92 ECM C49 H37 SING N N 93 ECM C50 H38 SING N N 94 ECM O28 H39 SING N N 95 # 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 ECM SMILES ACDLabs 12.01 "C(CCc1c5c(n4c1C(N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5)Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C" ECM InChI InChI 1.03 "InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49)" ECM InChIKey InChI 1.03 SIUYYHMJPRXSEZ-UHFFFAOYSA-N ECM SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12" ECM SMILES CACTVS 3.385 "Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12" ECM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O)O)C)c7c(nn(c7C)C)C)Cl" ECM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O)O)C)c7c(nn(c7C)C)C)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 ECM "SYSTEMATIC NAME" ACDLabs 12.01 "7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid" ECM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[8-chloranyl-11-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-oxidanylidene-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3~{H}-[1,4]diazepino[1,2-a]indol-2-yl]-1-methyl-indole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECM "Create component" 2018-01-02 RCSB ECM "Initial release" 2018-01-31 RCSB #