data_6C0 # _chem_comp.id 6C0 _chem_comp.name "methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl2 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-08 _chem_comp.pdbx_modified_date 2016-04-29 _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 411.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C0 _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 5IN9 _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 6C0 CAA C1 C 0 1 N N N 58.726 -116.435 100.554 1.265 2.178 -2.009 CAA 6C0 1 6C0 OAP O1 O 0 1 N N N 57.385 -116.954 100.681 0.191 1.849 -1.089 OAP 6C0 2 6C0 CAR C2 C 0 1 N N N 57.002 -117.903 100.067 -0.967 1.421 -1.629 CAR 6C0 3 6C0 OAB O2 O 0 1 N N N 57.861 -118.551 99.139 -1.076 1.325 -2.836 OAB 6C0 4 6C0 CAZ C3 C 0 1 Y N N 55.489 -118.432 100.226 -2.100 1.069 -0.758 CAZ 6C0 5 6C0 CAT C4 C 0 1 Y N N 54.767 -118.669 99.069 -3.043 2.046 -0.400 CAT 6C0 6 6C0 OAD O3 O 0 1 N N N 55.359 -118.475 97.870 -2.914 3.316 -0.857 OAD 6C0 7 6C0 CAK C5 C 0 1 Y N N 53.485 -119.100 99.123 -4.105 1.707 0.420 CAK 6C0 8 6C0 CAS C6 C 0 1 Y N N 52.866 -119.305 100.372 -4.236 0.407 0.886 CAS 6C0 9 6C0 OAC O4 O 0 1 N N N 51.524 -119.765 100.456 -5.279 0.079 1.690 OAC 6C0 10 6C0 CAW C7 C 0 1 Y N N 53.564 -119.066 101.530 -3.302 -0.563 0.532 CAW 6C0 11 6C0 CL1 CL1 CL 0 0 N N N 52.749 -119.338 103.049 -3.476 -2.187 1.121 CL1 6C0 12 6C0 CAY C8 C 0 1 Y N N 54.855 -118.629 101.494 -2.244 -0.240 -0.287 CAY 6C0 13 6C0 CAM C9 C 0 1 N N N 55.623 -118.378 102.817 -1.239 -1.295 -0.672 CAM 6C0 14 6C0 CAL C10 C 0 1 N N N 55.020 -117.377 103.791 -0.108 -1.322 0.358 CAL 6C0 15 6C0 CAX C11 C 0 1 Y N N 56.158 -116.876 104.631 0.897 -2.377 -0.027 CAX 6C0 16 6C0 NAO N1 N 0 1 Y N N 57.347 -116.531 104.076 0.866 -3.628 0.343 NAO 6C0 17 6C0 CAG C12 C 0 1 Y N N 58.190 -116.120 105.077 1.916 -4.272 -0.188 CAG 6C0 18 6C0 CAJ C13 C 0 1 Y N N 57.427 -116.251 106.277 2.625 -3.386 -0.914 CAJ 6C0 19 6C0 NBA N2 N 0 1 Y N N 56.172 -116.732 105.974 1.976 -2.185 -0.817 NBA 6C0 20 6C0 CAN C14 C 0 1 N N N 55.112 -117.004 106.866 2.378 -0.926 -1.449 CAN 6C0 21 6C0 CAV C15 C 0 1 Y N N 55.480 -116.643 108.341 3.194 -0.114 -0.477 CAV 6C0 22 6C0 OAQ O5 O 0 1 Y N N 56.717 -116.472 108.806 2.709 0.784 0.398 OAQ 6C0 23 6C0 CAU C16 C 0 1 Y N N 56.750 -116.157 110.146 3.722 1.314 1.103 CAU 6C0 24 6C0 CL2 CL2 CL 0 0 N N N 58.264 -115.865 111.058 3.574 2.516 2.347 CL2 6C0 25 6C0 CAH C17 C 0 1 Y N N 55.372 -116.121 110.634 4.872 0.754 0.681 CAH 6C0 26 6C0 CAI C18 C 0 1 Y N N 54.531 -116.433 109.480 4.530 -0.170 -0.333 CAI 6C0 27 6C0 H1 H1 H 0 1 N N N 58.846 -115.563 101.213 2.138 2.508 -1.445 H1 6C0 28 6C0 H2 H2 H 0 1 N N N 59.449 -117.213 100.840 1.524 1.296 -2.595 H2 6C0 29 6C0 H3 H3 H 0 1 N N N 58.905 -116.134 99.511 0.941 2.976 -2.676 H3 6C0 30 6C0 H4 H4 H 0 1 N N N 56.302 -118.452 97.982 -2.394 3.891 -0.279 H4 6C0 31 6C0 H5 H5 H 0 1 N N N 52.938 -119.286 98.211 -4.833 2.455 0.697 H5 6C0 32 6C0 H6 H6 H 0 1 N N N 51.273 -119.846 101.369 -6.064 -0.222 1.213 H6 6C0 33 6C0 H7 H7 H 0 1 N N N 55.704 -119.342 103.341 -1.727 -2.269 -0.701 H7 6C0 34 6C0 H8 H8 H 0 1 N N N 56.629 -118.019 102.553 -0.829 -1.065 -1.655 H8 6C0 35 6C0 H9 H9 H 0 1 N N N 54.554 -116.544 103.243 0.381 -0.348 0.387 H9 6C0 36 6C0 H10 H10 H 0 1 N N N 54.265 -117.867 104.424 -0.517 -1.552 1.342 H10 6C0 37 6C0 H11 H11 H 0 1 N N N 59.208 -115.773 104.979 2.152 -5.318 -0.056 H11 6C0 38 6C0 H12 H12 H 0 1 N N N 57.779 -116.010 107.269 3.529 -3.587 -1.470 H12 6C0 39 6C0 H13 H13 H 0 1 N N N 54.234 -116.414 106.565 2.975 -1.139 -2.335 H13 6C0 40 6C0 H14 H14 H 0 1 N N N 54.869 -118.076 106.813 1.489 -0.364 -1.736 H14 6C0 41 6C0 H15 H15 H 0 1 N N N 55.043 -115.908 111.640 5.865 0.967 1.050 H15 6C0 42 6C0 H16 H16 H 0 1 N N N 53.453 -116.498 109.454 5.211 -0.798 -0.887 H16 6C0 43 # 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 6C0 OAD CAT SING N N 1 6C0 CAT CAK DOUB Y N 2 6C0 CAT CAZ SING Y N 3 6C0 CAK CAS SING Y N 4 6C0 OAB CAR DOUB N N 5 6C0 CAR CAZ SING N N 6 6C0 CAR OAP SING N N 7 6C0 CAZ CAY DOUB Y N 8 6C0 CAS OAC SING N N 9 6C0 CAS CAW DOUB Y N 10 6C0 CAA OAP SING N N 11 6C0 CAY CAW SING Y N 12 6C0 CAY CAM SING N N 13 6C0 CAW CL1 SING N N 14 6C0 CAM CAL SING N N 15 6C0 CAL CAX SING N N 16 6C0 NAO CAX DOUB Y N 17 6C0 NAO CAG SING Y N 18 6C0 CAX NBA SING Y N 19 6C0 CAG CAJ DOUB Y N 20 6C0 NBA CAJ SING Y N 21 6C0 NBA CAN SING N N 22 6C0 CAN CAV SING N N 23 6C0 CAV OAQ SING Y N 24 6C0 CAV CAI DOUB Y N 25 6C0 OAQ CAU SING Y N 26 6C0 CAI CAH SING Y N 27 6C0 CAU CAH DOUB Y N 28 6C0 CAU CL2 SING N N 29 6C0 CAA H1 SING N N 30 6C0 CAA H2 SING N N 31 6C0 CAA H3 SING N N 32 6C0 OAD H4 SING N N 33 6C0 CAK H5 SING N N 34 6C0 OAC H6 SING N N 35 6C0 CAM H7 SING N N 36 6C0 CAM H8 SING N N 37 6C0 CAL H9 SING N N 38 6C0 CAL H10 SING N N 39 6C0 CAG H11 SING N N 40 6C0 CAJ H12 SING N N 41 6C0 CAN H13 SING N N 42 6C0 CAN H14 SING N N 43 6C0 CAH H15 SING N N 44 6C0 CAI H16 SING N N 45 # 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 6C0 SMILES ACDLabs 12.01 "COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O" 6C0 InChI InChI 1.03 "InChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3" 6C0 InChIKey InChI 1.03 HIYQDMHJUHUDDN-UHFFFAOYSA-N 6C0 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3" 6C0 SMILES CACTVS 3.385 "COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3" 6C0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O" 6C0 SMILES "OpenEye OEToolkits" 2.0.4 "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O" # 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 6C0 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate" 6C0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl 3-chloranyl-2-[2-[1-[(5-chloranylfuran-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-bis(oxidanyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6C0 "Create component" 2016-03-08 RCSB 6C0 "Initial release" 2016-05-04 RCSB #