data_OTJ # _chem_comp.id OTJ _chem_comp.name "Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 Cl2 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-26 _chem_comp.pdbx_modified_date 2015-02-06 _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 517.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OTJ _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 4CRD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 OTJ C1 C1 C 0 1 Y N N -28.720 -54.642 -7.994 -4.898 0.007 -0.880 C1 OTJ 1 OTJ C2 C2 C 0 1 Y N N -27.081 -56.142 -7.126 -5.022 1.389 1.094 C2 OTJ 2 OTJ C3 C3 C 0 1 Y N N -18.665 -48.745 -10.531 6.734 -1.961 1.156 C3 OTJ 3 OTJ C4 C4 C 0 1 Y N N -29.581 -55.011 -6.985 -6.054 -0.640 -0.496 C4 OTJ 4 OTJ C5 C5 C 0 1 Y N N -27.934 -56.519 -6.089 -6.178 0.740 1.474 C5 OTJ 5 OTJ C6 C6 C 0 1 Y N N -18.788 -47.369 -10.648 7.578 -1.069 1.788 C6 OTJ 6 OTJ C7 C7 C 0 1 Y N N -21.090 -47.615 -11.312 6.589 0.742 0.565 C7 OTJ 7 OTJ C8 C8 C 0 1 N N N -18.711 -51.695 -11.367 3.743 -2.864 0.071 C8 OTJ 8 OTJ C9 C9 C 0 1 Y N N -27.465 -55.214 -8.086 -4.375 1.027 -0.086 C9 OTJ 9 OTJ C10 C10 C 0 1 Y N N -20.990 -48.990 -11.210 5.742 -0.145 -0.070 C10 OTJ 10 OTJ C11 C11 C 0 1 Y N N -19.772 -49.522 -10.819 5.812 -1.501 0.224 C11 OTJ 11 OTJ C12 C12 C 0 1 Y N N -29.201 -55.947 -6.045 -6.697 -0.276 0.681 C12 OTJ 12 OTJ C13 C13 C 0 1 Y N N -19.997 -46.815 -11.034 7.506 0.281 1.493 C13 OTJ 13 OTJ C14 C14 C 0 1 Y N N -26.617 -54.802 -9.210 -3.132 1.724 -0.496 C14 OTJ 14 OTJ C15 C15 C 0 1 Y N N -25.613 -55.530 -9.805 -2.849 3.040 -0.300 C15 OTJ 15 OTJ C16 C16 C 0 1 Y N N -25.802 -53.597 -10.805 -1.167 2.076 -1.329 C16 OTJ 16 OTJ C17 C17 C 0 1 N N N -24.257 -50.904 -10.380 2.396 1.089 -1.403 C17 OTJ 17 OTJ C18 C18 C 0 1 N N N -30.115 -57.288 -4.179 -8.036 -2.241 0.781 C18 OTJ 18 OTJ C19 C19 C 0 1 N N N -31.104 -58.085 -2.257 -9.313 -4.256 0.721 C19 OTJ 19 OTJ C20 C20 C 0 1 N N N -22.207 -49.826 -11.527 4.743 0.358 -1.080 C20 OTJ 20 OTJ C21 C21 C 0 1 N N N -25.501 -52.535 -11.784 0.161 1.850 -2.005 C21 OTJ 21 OTJ C22 C22 C 0 1 N N N -22.982 -50.093 -10.239 3.395 0.587 -0.393 C22 OTJ 22 OTJ N23 N23 N 0 1 N N N -18.820 -52.922 -10.918 3.227 -3.681 -0.784 N23 OTJ 23 OTJ N24 N24 N 0 1 Y N N -26.723 -53.594 -9.851 -2.079 1.166 -1.126 N24 OTJ 24 OTJ N25 N25 N 0 1 N N N -19.806 -52.912 -9.962 4.089 -3.789 -1.883 N25 OTJ 25 OTJ N26 N26 N 0 1 N N N -20.287 -51.672 -9.836 5.167 -2.982 -1.638 N26 OTJ 26 OTJ N27 N27 N 0 1 Y N N -25.105 -54.771 -10.805 -1.608 3.259 -0.829 N27 OTJ 27 OTJ N28 N28 N 0 1 N N N -19.611 -50.915 -10.702 4.957 -2.401 -0.417 N28 OTJ 28 OTJ N29 N29 N 0 1 N N N -30.166 -56.228 -5.058 -7.870 -0.935 1.069 N29 OTJ 29 OTJ N30 N30 N 0 1 N N N -24.291 -51.777 -11.437 1.132 1.362 -1.023 N30 OTJ 30 OTJ O31 O31 O 0 1 N N N -25.177 -50.817 -9.569 2.729 1.249 -2.559 O31 OTJ 31 OTJ O32 O32 O 0 1 N N N -29.190 -58.085 -4.023 -7.129 -2.871 0.273 O32 OTJ 32 OTJ O33 O33 O 0 1 N N N -31.254 -57.307 -3.453 -9.205 -2.848 1.058 O33 OTJ 33 OTJ CL3 CL3 CL 0 0 N N N -20.153 -45.105 -11.175 8.569 1.399 2.290 CL3 OTJ 34 OTJ CL5 CL5 CL 0 0 N N N -24.951 -57.106 -9.501 -3.868 4.214 0.474 CL5 OTJ 35 OTJ H1 H1 H 0 1 N N N -29.027 -53.901 -8.718 -4.397 -0.278 -1.793 H1 OTJ 36 OTJ H4 H4 H 0 1 N N N -30.563 -54.564 -6.929 -6.460 -1.430 -1.110 H4 OTJ 37 OTJ H2 H2 H 0 1 N N N -26.097 -56.583 -7.184 -4.619 2.179 1.711 H2 OTJ 38 OTJ H5 H5 H 0 1 N N N -27.620 -57.234 -5.343 -6.679 1.020 2.388 H5 OTJ 39 OTJ H3 H3 H 0 1 N N N -17.733 -49.196 -10.224 6.793 -3.015 1.383 H3 OTJ 40 OTJ H6 H6 H 0 1 N N N -17.943 -46.730 -10.439 8.295 -1.426 2.513 H6 OTJ 41 OTJ H7 H7 H 0 1 N N N -22.025 -47.164 -11.610 6.535 1.796 0.337 H7 OTJ 42 OTJ H8 H8 H 0 1 N N N -18.026 -51.360 -12.132 3.300 -2.583 1.015 H8 OTJ 43 OTJ H201 H201 H 0 0 N N N -22.850 -49.286 -12.238 5.098 1.296 -1.506 H201 OTJ 44 OTJ H202 H202 H 0 0 N N N -21.891 -50.782 -11.971 4.626 -0.380 -1.873 H202 OTJ 45 OTJ H29 H29 H 0 1 N N N -30.949 -55.610 -4.990 -8.563 -0.451 1.544 H29 OTJ 46 OTJ H27 H27 H 0 1 N N N -24.362 -55.022 -11.425 -1.129 4.102 -0.843 H27 OTJ 47 OTJ H211 H211 H 0 0 N N N -25.357 -52.996 -12.772 0.044 1.112 -2.799 H211 OTJ 48 OTJ H212 H212 H 0 0 N N N -26.353 -51.840 -11.824 0.515 2.789 -2.431 H212 OTJ 49 OTJ H221 H221 H 0 0 N N N -23.250 -49.120 -9.801 3.512 1.325 0.400 H221 OTJ 50 OTJ H222 H222 H 0 0 N N N -22.315 -50.634 -9.552 3.040 -0.352 0.033 H222 OTJ 51 OTJ H30 H30 H 0 1 N N N -23.466 -51.902 -11.989 0.865 1.234 -0.099 H30 OTJ 52 OTJ H191 H191 H 0 0 N N N -32.049 -58.078 -1.693 -10.303 -4.621 0.995 H191 OTJ 53 OTJ H192 H192 H 0 0 N N N -30.844 -59.120 -2.523 -9.161 -4.387 -0.350 H192 OTJ 54 OTJ H193 H193 H 0 0 N N N -30.304 -57.654 -1.637 -8.555 -4.819 1.267 H193 OTJ 55 OTJ H25 H25 H 0 1 N N N -20.543 -53.530 -10.236 3.949 -4.335 -2.672 H25 OTJ 56 OTJ H26 H26 H 0 1 N N N -21.263 -51.656 -10.052 6.025 -3.513 -1.642 H26 OTJ 57 # 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 OTJ C1 C4 SING Y N 1 OTJ C1 C9 DOUB Y N 2 OTJ C2 C5 DOUB Y N 3 OTJ C2 C9 SING Y N 4 OTJ C3 C6 SING Y N 5 OTJ C3 C11 DOUB Y N 6 OTJ C4 C12 DOUB Y N 7 OTJ C5 C12 SING Y N 8 OTJ C6 C13 DOUB Y N 9 OTJ C7 C10 DOUB Y N 10 OTJ C7 C13 SING Y N 11 OTJ C8 N23 DOUB N N 12 OTJ C8 N28 SING N N 13 OTJ C9 C14 SING N N 14 OTJ C10 C11 SING Y N 15 OTJ C10 C20 SING N N 16 OTJ C11 N28 SING N N 17 OTJ C12 N29 SING N N 18 OTJ C13 CL3 SING N N 19 OTJ C14 C15 DOUB Y N 20 OTJ C14 N24 SING Y N 21 OTJ C15 N27 SING Y N 22 OTJ C15 CL5 SING N N 23 OTJ C16 C21 SING N N 24 OTJ C16 N24 DOUB Y N 25 OTJ C16 N27 SING Y N 26 OTJ C17 C22 SING N N 27 OTJ C17 N30 SING N N 28 OTJ C17 O31 DOUB N N 29 OTJ C18 N29 SING N N 30 OTJ C18 O32 DOUB N N 31 OTJ C18 O33 SING N N 32 OTJ C19 O33 SING N N 33 OTJ C20 C22 SING N N 34 OTJ C21 N30 SING N N 35 OTJ N23 N25 SING N N 36 OTJ N25 N26 SING N N 37 OTJ N26 N28 SING N N 38 OTJ C1 H1 SING N N 39 OTJ C4 H4 SING N N 40 OTJ C2 H2 SING N N 41 OTJ C5 H5 SING N N 42 OTJ C3 H3 SING N N 43 OTJ C6 H6 SING N N 44 OTJ C7 H7 SING N N 45 OTJ C8 H8 SING N N 46 OTJ C20 H201 SING N N 47 OTJ C20 H202 SING N N 48 OTJ N29 H29 SING N N 49 OTJ N27 H27 SING N N 50 OTJ C21 H211 SING N N 51 OTJ C21 H212 SING N N 52 OTJ C22 H221 SING N N 53 OTJ C22 H222 SING N N 54 OTJ N30 H30 SING N N 55 OTJ C19 H191 SING N N 56 OTJ C19 H192 SING N N 57 OTJ C19 H193 SING N N 58 OTJ N25 H25 SING N N 59 OTJ N26 H26 SING N N 60 # 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 OTJ SMILES ACDLabs 12.01 "O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4" OTJ InChI InChI 1.03 "InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29)" OTJ InChIKey InChI 1.03 JTVUNKGTKMZKDP-UHFFFAOYSA-N OTJ SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl" OTJ SMILES CACTVS 3.385 "COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl" OTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl" OTJ SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)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 OTJ "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate" OTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl N-[4-[5-chloranyl-2-[[3-[5-chloranyl-2-(2,3-dihydro-1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OTJ "Create component" 2014-02-26 EBI OTJ "Initial release" 2015-02-11 RCSB #