data_4E2 # _chem_comp.id 4E2 _chem_comp.name "10-chloro-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 Cl 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 422.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4E2 _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 4YLK _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 4E2 OAA O1 O 0 1 N N N 20.780 52.851 34.134 -3.823 3.223 1.066 OAA 4E2 1 4E2 CAM C1 C 0 1 N N N 20.114 52.697 35.230 -3.180 3.092 0.044 CAM 4E2 2 4E2 OAB O2 O 0 1 N N N 20.157 53.163 36.398 -3.558 3.736 -1.077 OAB 4E2 3 4E2 CAP C2 C 0 1 Y N N 19.363 51.591 35.226 -1.977 2.230 0.032 CAP 4E2 4 4E2 NAK N1 N 0 1 Y N N 19.718 50.827 34.104 -0.781 2.786 0.041 NAK 4E2 5 4E2 CAQ C3 C 0 1 Y N N 19.170 49.585 33.979 0.338 2.058 0.032 CAQ 4E2 6 4E2 CAI C4 C 0 1 Y N N 19.537 48.725 32.948 1.600 2.681 0.041 CAI 4E2 7 4E2 CAG C5 C 0 1 Y N N 18.955 47.479 32.840 2.729 1.923 0.031 CAG 4E2 8 4E2 CAN C6 C 0 1 Y N N 17.991 47.118 33.759 2.661 0.531 0.010 CAN 4E2 9 4E2 IAD I1 I 0 1 N N N 17.076 45.267 33.559 4.429 -0.592 -0.006 IAD 4E2 10 4E2 CAJ C7 C 0 1 Y N N 17.626 47.972 34.798 1.457 -0.108 0.002 CAJ 4E2 11 4E2 CAR C8 C 0 1 Y N N 18.208 49.216 34.902 0.273 0.641 0.012 CAR 4E2 12 4E2 CAU C9 C 0 1 Y N N 17.827 50.074 35.944 -0.993 0.012 0.003 CAU 4E2 13 4E2 CAV C10 C 0 1 Y N N 18.362 51.281 36.213 -2.129 0.830 0.018 CAV 4E2 14 4E2 CAS C11 C 0 1 Y N N 17.675 51.789 37.373 -3.290 -0.073 0.010 CAS 4E2 15 4E2 CAH C12 C 0 1 Y N N 17.730 52.965 38.163 -4.669 0.132 0.014 CAH 4E2 16 4E2 CAE C13 C 0 1 Y N N 16.844 53.083 39.258 -5.523 -0.949 0.004 CAE 4E2 17 4E2 CAF C14 C 0 1 Y N N 15.928 52.085 39.583 -5.016 -2.240 -0.010 CAF 4E2 18 4E2 CAO C15 C 0 1 Y N N 15.865 50.941 38.806 -3.654 -2.459 -0.014 CAO 4E2 19 4E2 CLA CL1 CL 0 0 N N N 14.713 49.632 39.153 -3.036 -4.081 -0.032 CLA 4E2 20 4E2 CAT C16 C 0 1 Y N N 16.729 50.824 37.727 -2.775 -1.379 -0.005 CAT 4E2 21 4E2 NAL N2 N 0 1 Y N N 16.862 49.800 36.831 -1.395 -1.299 -0.016 NAL 4E2 22 4E2 H1 H1 H 0 1 N N N 20.871 53.786 36.465 -4.348 4.291 -1.020 H1 4E2 23 4E2 H2 H2 H 0 1 N N N 20.281 49.035 32.229 1.671 3.759 0.056 H2 4E2 24 4E2 H3 H3 H 0 1 N N N 19.248 46.800 32.053 3.695 2.407 0.038 H3 4E2 25 4E2 H4 H4 H 0 1 N N N 16.887 47.659 35.521 1.416 -1.187 -0.014 H4 4E2 26 4E2 H5 H5 H 0 1 N N N 18.433 53.752 37.933 -5.068 1.136 0.026 H5 4E2 27 4E2 H6 H6 H 0 1 N N N 16.878 53.977 39.863 -6.591 -0.791 0.007 H6 4E2 28 4E2 H7 H7 H 0 1 N N N 15.273 52.203 40.434 -5.693 -3.081 -0.017 H7 4E2 29 4E2 H8 H8 H 0 1 N N N 16.315 48.963 36.837 -0.795 -2.062 -0.027 H8 4E2 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 4E2 CAG CAI DOUB Y N 1 4E2 CAG CAN SING Y N 2 4E2 CAI CAQ SING Y N 3 4E2 IAD CAN SING N N 4 4E2 CAN CAJ DOUB Y N 5 4E2 CAQ NAK DOUB Y N 6 4E2 CAQ CAR SING Y N 7 4E2 NAK CAP SING Y N 8 4E2 OAA CAM DOUB N N 9 4E2 CAJ CAR SING Y N 10 4E2 CAR CAU DOUB Y N 11 4E2 CAP CAM SING N N 12 4E2 CAP CAV DOUB Y N 13 4E2 CAM OAB SING N N 14 4E2 CAU CAV SING Y N 15 4E2 CAU NAL SING Y N 16 4E2 CAV CAS SING Y N 17 4E2 NAL CAT SING Y N 18 4E2 CAS CAT DOUB Y N 19 4E2 CAS CAH SING Y N 20 4E2 CAT CAO SING Y N 21 4E2 CAH CAE DOUB Y N 22 4E2 CAO CLA SING N N 23 4E2 CAO CAF DOUB Y N 24 4E2 CAE CAF SING Y N 25 4E2 OAB H1 SING N N 26 4E2 CAI H2 SING N N 27 4E2 CAG H3 SING N N 28 4E2 CAJ H4 SING N N 29 4E2 CAH H5 SING N N 30 4E2 CAE H6 SING N N 31 4E2 CAF H7 SING N N 32 4E2 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 4E2 SMILES ACDLabs 12.01 "O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Cl" 4E2 InChI InChI 1.03 "InChI=1S/C16H8ClIN2O2/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)" 4E2 InChIKey InChI 1.03 WGBRJADREQKUMW-UHFFFAOYSA-N 4E2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Cl)cccc4c13" 4E2 SMILES CACTVS 3.385 "OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Cl)cccc4c13" 4E2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)Cl" 4E2 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)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 4E2 "SYSTEMATIC NAME" ACDLabs 12.01 "10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid" 4E2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "10-chloranyl-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 4E2 "Create component" 2015-03-05 RCSB 4E2 "Initial release" 2015-03-25 RCSB #