data_4E3 # _chem_comp.id 4E3 _chem_comp.name "10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H8 Br I N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-05 _chem_comp.pdbx_modified_date 2015-03-20 _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 467.055 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4E3 _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 4YLL _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 4E3 OAA O1 O 0 1 N N N 20.968 52.700 33.980 -2.908 4.164 1.062 OAA 4E3 1 4E3 CAM C1 C 0 1 N N N 20.268 52.600 35.090 -2.295 3.929 0.040 CAM 4E3 2 4E3 OAB O2 O 0 1 N N N 20.311 52.990 36.315 -2.565 4.622 -1.082 OAB 4E3 3 4E3 CAP C2 C 0 1 Y N N 19.495 51.584 35.081 -1.248 2.883 0.030 CAP 4E3 4 4E3 NAK N1 N 0 1 Y N N 19.771 50.846 33.854 0.023 3.239 0.038 NAK 4E3 5 4E3 CAQ C3 C 0 1 Y N N 19.172 49.602 33.796 1.008 2.339 0.029 CAQ 4E3 6 4E3 CAI C4 C 0 1 Y N N 19.472 48.706 32.755 2.355 2.750 0.036 CAI 4E3 7 4E3 CAG C5 C 0 1 Y N N 18.873 47.473 32.689 3.347 1.819 0.026 CAG 4E3 8 4E3 CAN C6 C 0 1 Y N N 17.931 47.151 33.659 3.054 0.456 0.010 CAN 4E3 9 4E3 CAJ C7 C 0 1 Y N N 17.650 48.014 34.714 1.763 0.020 0.002 CAJ 4E3 10 4E3 CAR C8 C 0 1 Y N N 18.253 49.265 34.791 0.715 0.951 0.012 CAR 4E3 11 4E3 CAU C9 C 0 1 Y N N 17.893 50.122 35.850 -0.636 0.535 0.005 CAU 4E3 12 4E3 CAV C10 C 0 1 Y N N 18.500 51.308 36.147 -1.624 1.526 0.019 CAV 4E3 13 4E3 CAS C11 C 0 1 Y N N 17.845 51.795 37.321 -2.916 0.823 0.015 CAS 4E3 14 4E3 CAH C12 C 0 1 Y N N 17.949 52.951 38.144 -4.244 1.248 0.019 CAH 4E3 15 4E3 CAE C13 C 0 1 Y N N 17.048 53.078 39.226 -5.261 0.319 0.013 CAE 4E3 16 4E3 CAF C14 C 0 1 Y N N 16.109 52.096 39.575 -4.969 -1.037 0.001 CAF 4E3 17 4E3 CAO C15 C 0 1 Y N N 16.015 50.954 38.802 -3.661 -1.473 -0.004 CAO 4E3 18 4E3 BRA BR1 BR 0 0 N N N 14.762 49.544 39.189 -3.282 -3.326 -0.020 BRA 4E3 19 4E3 CAT C16 C 0 1 Y N N 16.848 50.843 37.688 -2.619 -0.550 0.003 CAT 4E3 20 4E3 NAL N2 N 0 1 Y N N 16.938 49.842 36.741 -1.244 -0.694 -0.010 NAL 4E3 21 4E3 I I1 I 0 1 N N N 17.086 45.201 33.588 4.618 -0.938 -0.004 I 4E3 22 4E3 H1 H1 H 0 1 N N N 21.093 53.511 36.455 -3.255 5.298 -1.026 H1 4E3 23 4E3 H2 H2 H 0 1 N N N 20.185 48.992 31.996 2.599 3.802 0.048 H2 4E3 24 4E3 H3 H3 H 0 1 N N N 19.126 46.773 31.906 4.378 2.141 0.031 H3 4E3 25 4E3 H4 H4 H 0 1 N N N 16.955 47.709 35.482 1.548 -1.038 -0.011 H4 4E3 26 4E3 H5 H5 H 0 1 N N N 18.694 53.708 37.948 -4.475 2.303 0.029 H5 4E3 27 4E3 H6 H6 H 0 1 N N N 17.085 53.981 39.817 -6.289 0.647 0.017 H6 4E3 28 4E3 H7 H7 H 0 1 N N N 15.469 52.230 40.435 -5.773 -1.758 -0.004 H7 4E3 29 4E3 H8 H8 H 0 1 N N N 16.367 49.021 36.725 -0.776 -1.544 -0.020 H8 4E3 30 # 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 4E3 CAG CAI DOUB Y N 1 4E3 CAG CAN SING Y N 2 4E3 CAI CAQ SING Y N 3 4E3 I CAN SING N N 4 4E3 CAN CAJ DOUB Y N 5 4E3 CAQ NAK DOUB Y N 6 4E3 CAQ CAR SING Y N 7 4E3 NAK CAP SING Y N 8 4E3 OAA CAM DOUB N N 9 4E3 CAJ CAR SING Y N 10 4E3 CAR CAU DOUB Y N 11 4E3 CAP CAM SING N N 12 4E3 CAP CAV DOUB Y N 13 4E3 CAM OAB SING N N 14 4E3 CAU CAV SING Y N 15 4E3 CAU NAL SING Y N 16 4E3 CAV CAS SING Y N 17 4E3 NAL CAT SING Y N 18 4E3 CAS CAT DOUB Y N 19 4E3 CAS CAH SING Y N 20 4E3 CAT CAO SING Y N 21 4E3 CAH CAE DOUB Y N 22 4E3 CAO BRA SING N N 23 4E3 CAO CAF DOUB Y N 24 4E3 CAE CAF SING Y N 25 4E3 OAB H1 SING N N 26 4E3 CAI H2 SING N N 27 4E3 CAG H3 SING N N 28 4E3 CAJ H4 SING N N 29 4E3 CAH H5 SING N N 30 4E3 CAE H6 SING N N 31 4E3 CAF H7 SING N N 32 4E3 NAL H8 SING N N 33 # 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 4E3 SMILES ACDLabs 12.01 "O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Br" 4E3 InChI InChI 1.03 "InChI=1S/C16H8BrIN2O2/c17-10-3-1-2-8-12-14(20-13(8)10)9-6-7(18)4-5-11(9)19-15(12)16(21)22/h1-6,20H,(H,21,22)" 4E3 InChIKey InChI 1.03 WYQPGNJIFZHADC-UHFFFAOYSA-N 4E3 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)cccc4c13" 4E3 SMILES CACTVS 3.385 "OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)cccc4c13" 4E3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)Br" 4E3 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)Br" # 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 4E3 "SYSTEMATIC NAME" ACDLabs 12.01 "10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid" 4E3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "10-bromanyl-2-iodanyl-11H-indolo[3,2-c]quinoline-6-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 4E3 "Create component" 2015-03-05 RCSB 4E3 "Initial release" 2015-03-25 RCSB #