data_IIH # _chem_comp.id IIH _chem_comp.name "4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H6 Cl I2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(3,5-Diiodo-4-hydroxyphenyl)-7-chlorobenzoxazole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 497.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IIH _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 3MLD _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 IIH OAA OAA O 0 1 N N N -0.087 -0.208 -1.245 -3.395 -0.493 -0.015 OAA IIH 1 IIH CLAB CLAB CL 0 0 N N N 0.619 -2.667 -9.998 5.963 -1.703 0.011 CLAB IIH 2 IIH IAC IAC I 0 1 N N N -2.268 2.010 -2.030 -1.791 -3.236 -0.003 IAC IIH 3 IIH IAD IAD I 0 1 N N N 2.040 -2.242 -2.465 -3.044 2.665 0.002 IAD IIH 4 IIH CAE CAE C 0 1 Y N N -0.414 0.981 -11.192 6.300 2.283 -0.005 CAE IIH 5 IIH CAF CAF C 0 1 Y N N -0.059 -0.361 -11.223 6.595 0.928 0.001 CAF IIH 6 IIH CAG CAG C 0 1 Y N N -0.582 1.638 -9.977 4.991 2.712 -0.005 CAG IIH 7 IIH CAH CAH C 0 1 Y N N -0.868 0.841 -4.590 0.210 -0.963 -0.009 CAH IIH 8 IIH CAI CAI C 0 1 Y N N 0.798 -0.844 -4.727 -0.292 1.401 -0.008 CAI IIH 9 IIH NAJ NAJ N 0 1 Y N N -0.432 1.300 -7.462 2.601 1.877 -0.007 NAJ IIH 10 IIH OAK OAK O 0 1 Y N N 0.161 -0.833 -7.521 3.073 -0.248 0.008 OAK IIH 11 IIH CAL CAL C 0 1 Y N N 0.160 -1.015 -10.020 5.581 -0.009 0.005 CAL IIH 12 IIH CAM CAM C 0 1 Y N N -0.088 -0.100 -2.573 -2.067 -0.211 -0.014 CAM IIH 13 IIH CAN CAN C 0 1 Y N N -0.934 0.814 -3.195 -1.139 -1.245 -0.009 CAN IIH 14 IIH CAO CAO C 0 1 Y N N 0.769 -0.902 -3.348 -1.639 1.111 -0.008 CAO IIH 15 IIH CAP CAP C 0 1 Y N N -0.030 0.038 -5.359 0.644 0.364 -0.008 CAP IIH 16 IIH CAQ CAQ C 0 1 Y N N -0.101 0.219 -6.731 2.089 0.671 -0.008 CAQ IIH 17 IIH CAR CAR C 0 1 Y N N -0.363 0.967 -8.768 3.955 1.776 -0.007 CAR IIH 18 IIH CAS CAS C 0 1 Y N N 0.011 -0.382 -8.806 4.257 0.405 0.005 CAS IIH 19 IIH HOAA HOAA H 0 0 N N N -0.718 0.399 -0.877 -3.781 -0.571 0.869 HOAA IIH 20 IIH HAE HAE H 0 1 N N N -0.561 1.519 -12.117 7.102 3.007 -0.004 HAE IIH 21 IIH HAF HAF H 0 1 N N N 0.044 -0.884 -12.163 7.625 0.604 0.001 HAF IIH 22 IIH HAG HAG H 0 1 N N N -0.884 2.675 -9.967 4.767 3.769 -0.005 HAG IIH 23 IIH HAH HAH H 0 1 N N N -1.513 1.534 -5.109 0.931 -1.767 -0.005 HAH IIH 24 IIH HAI HAI H 0 1 N N N 1.461 -1.482 -5.293 0.040 2.429 -0.003 HAI IIH 25 # # 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 IIH CAM OAA SING N N 1 IIH OAA HOAA SING N N 2 IIH CAL CLAB SING N N 3 IIH CAN IAC SING N N 4 IIH CAO IAD SING N N 5 IIH CAF CAE DOUB Y N 6 IIH CAE CAG SING Y N 7 IIH CAE HAE SING N N 8 IIH CAF CAL SING Y N 9 IIH CAF HAF SING N N 10 IIH CAG CAR DOUB Y N 11 IIH CAG HAG SING N N 12 IIH CAP CAH DOUB Y N 13 IIH CAH CAN SING Y N 14 IIH CAH HAH SING N N 15 IIH CAP CAI SING Y N 16 IIH CAI CAO DOUB Y N 17 IIH CAI HAI SING N N 18 IIH CAR NAJ SING Y N 19 IIH NAJ CAQ DOUB Y N 20 IIH CAS OAK SING Y N 21 IIH OAK CAQ SING Y N 22 IIH CAL CAS DOUB Y N 23 IIH CAO CAM SING Y N 24 IIH CAN CAM DOUB Y N 25 IIH CAQ CAP SING Y N 26 IIH CAS CAR SING Y N 27 # # 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 IIH SMILES ACDLabs 12.01 "Ic3cc(c1nc2cccc(Cl)c2o1)cc(I)c3O" IIH SMILES_CANONICAL CACTVS 3.370 "Oc1c(I)cc(cc1I)c2oc3c(Cl)cccc3n2" IIH SMILES CACTVS 3.370 "Oc1c(I)cc(cc1I)c2oc3c(Cl)cccc3n2" IIH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)Cl)oc(n2)c3cc(c(c(c3)I)O)I" IIH SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)Cl)oc(n2)c3cc(c(c(c3)I)O)I" IIH InChI InChI 1.03 "InChI=1S/C13H6ClI2NO2/c14-7-2-1-3-10-12(7)19-13(17-10)6-4-8(15)11(18)9(16)5-6/h1-5,18H" IIH InChIKey InChI 1.03 VVINERCPKRFEOL-UHFFFAOYSA-N # # 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 IIH "SYSTEMATIC NAME" ACDLabs 12.01 "4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol" IIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodo-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IIH "Create component" 2010-04-19 RCSB IIH "Modify aromatic_flag" 2011-06-04 RCSB IIH "Modify descriptor" 2011-06-04 RCSB IIH "Initial release" 2017-06-28 RCSB IIH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IIH _pdbx_chem_comp_synonyms.name "2-(3,5-Diiodo-4-hydroxyphenyl)-7-chlorobenzoxazole" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##