data_2V4 # _chem_comp.id 2V4 _chem_comp.name rabelomycin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-19 _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 338.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2V4 _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 4OSP _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 2V4 OAC OAC O 0 1 N N N -24.512 15.228 1.021 -0.102 -2.358 0.367 OAC 2V4 1 2V4 CAS CAS C 0 1 N N N -24.069 14.188 0.533 -0.665 -1.304 0.147 CAS 2V4 2 2V4 CAX CAX C 0 1 Y N N -22.912 13.578 1.055 0.113 -0.053 0.005 CAX 2V4 3 2V4 CAR CAR C 0 1 Y N N -22.186 14.122 2.147 1.505 -0.091 -0.169 CAR 2V4 4 2V4 CAN CAN C 0 1 N N N -22.529 15.279 2.859 2.202 -1.391 -0.203 CAN 2V4 5 2V4 OAB OAB O 0 1 N N N -22.714 16.357 2.302 1.636 -2.415 0.117 OAB 2V4 6 2V4 CAL CAL C 0 1 N N N -22.577 15.198 4.263 3.648 -1.403 -0.651 CAL 2V4 7 2V4 CAY CAY C 0 1 N N R -21.374 14.377 4.834 4.343 -0.206 0.012 CAY 2V4 8 2V4 CAA CAA C 0 1 N N N -21.882 13.084 5.484 5.834 -0.228 -0.329 CAA 2V4 9 2V4 OAG OAG O 0 1 N N N -20.697 15.147 5.833 4.176 -0.283 1.429 OAG 2V4 10 2V4 CAM CAM C 0 1 N N N -20.372 14.029 3.712 3.722 1.089 -0.504 CAM 2V4 11 2V4 CAQ CAQ C 0 1 Y N N -21.049 13.476 2.621 2.230 1.098 -0.306 CAQ 2V4 12 2V4 CAK CAK C 0 1 Y N N -20.600 12.301 2.040 1.571 2.310 -0.261 CAK 2V4 13 2V4 CAP CAP C 0 1 Y N N -21.292 11.775 0.965 0.191 2.366 -0.087 CAP 2V4 14 2V4 OAF OAF O 0 1 N N N -20.867 10.634 0.360 -0.438 3.565 -0.046 OAF 2V4 15 2V4 CAW CAW C 0 1 Y N N -22.447 12.387 0.461 -0.548 1.184 0.045 CAW 2V4 16 2V4 CAT CAT C 0 1 N N N -23.128 11.807 -0.622 -2.013 1.227 0.222 CAT 2V4 17 2V4 OAD OAD O 0 1 N N N -22.709 10.760 -1.126 -2.567 2.272 0.506 OAD 2V4 18 2V4 CAV CAV C 0 1 Y N N -24.283 12.426 -1.127 -2.797 -0.011 0.051 CAV 2V4 19 2V4 CAU CAU C 0 1 Y N N -24.740 13.611 -0.552 -2.137 -1.256 0.012 CAU 2V4 20 2V4 CAJ CAJ C 0 1 Y N N -25.889 14.228 -1.058 -2.874 -2.424 -0.147 CAJ 2V4 21 2V4 CAH CAH C 0 1 Y N N -26.584 13.685 -2.131 -4.254 -2.360 -0.268 CAH 2V4 22 2V4 CAI CAI C 0 1 Y N N -26.130 12.511 -2.713 -4.906 -1.145 -0.233 CAI 2V4 23 2V4 CAO CAO C 0 1 Y N N -24.991 11.894 -2.210 -4.187 0.038 -0.077 CAO 2V4 24 2V4 OAE OAE O 0 1 N N N -24.522 10.745 -2.756 -4.834 1.230 -0.042 OAE 2V4 25 2V4 H1 H1 H 0 1 N N N -22.545 16.215 4.681 4.127 -2.330 -0.336 H1 2V4 26 2V4 H2 H2 H 0 1 N N N -23.516 14.709 4.560 3.701 -1.307 -1.736 H2 2V4 27 2V4 H3 H3 H 0 1 N N N -22.596 13.331 6.284 5.961 -0.168 -1.410 H3 2V4 28 2V4 H4 H4 H 0 1 N N N -22.382 12.464 4.725 6.327 0.622 0.143 H4 2V4 29 2V4 H5 H5 H 0 1 N N N -21.033 12.529 5.909 6.277 -1.154 0.038 H5 2V4 30 2V4 H6 H6 H 0 1 N N N -21.305 15.367 6.529 4.547 -1.084 1.825 H6 2V4 31 2V4 H7 H7 H 0 1 N N N -19.638 13.303 4.091 4.158 1.932 0.032 H7 2V4 32 2V4 H8 H8 H 0 1 N N N -19.851 14.944 3.392 3.940 1.191 -1.567 H8 2V4 33 2V4 H9 H9 H 0 1 N N N -19.721 11.803 2.422 2.133 3.227 -0.362 H9 2V4 34 2V4 H10 H10 H 0 1 N N N -21.461 10.409 -0.346 -0.732 3.885 -0.910 H10 2V4 35 2V4 H11 H11 H 0 1 N N N -26.242 15.143 -0.606 -2.373 -3.380 -0.176 H11 2V4 36 2V4 H12 H12 H 0 1 N N N -27.470 14.173 -2.509 -4.823 -3.270 -0.392 H12 2V4 37 2V4 H13 H13 H 0 1 N N N -26.658 12.080 -3.551 -5.981 -1.111 -0.333 H13 2V4 38 2V4 H14 H14 H 0 1 N N N -23.741 10.469 -2.291 -5.101 1.507 0.845 H14 2V4 39 # # 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 2V4 OAE CAO SING N N 1 2V4 CAI CAO DOUB Y N 2 2V4 CAI CAH SING Y N 3 2V4 CAO CAV SING Y N 4 2V4 CAH CAJ DOUB Y N 5 2V4 CAV CAT SING N N 6 2V4 CAV CAU DOUB Y N 7 2V4 OAD CAT DOUB N N 8 2V4 CAJ CAU SING Y N 9 2V4 CAT CAW SING N N 10 2V4 CAU CAS SING N N 11 2V4 OAF CAP SING N N 12 2V4 CAW CAP DOUB Y N 13 2V4 CAW CAX SING Y N 14 2V4 CAS OAC DOUB N N 15 2V4 CAS CAX SING N N 16 2V4 CAP CAK SING Y N 17 2V4 CAX CAR DOUB Y N 18 2V4 CAK CAQ DOUB Y N 19 2V4 CAR CAQ SING Y N 20 2V4 CAR CAN SING N N 21 2V4 OAB CAN DOUB N N 22 2V4 CAQ CAM SING N N 23 2V4 CAN CAL SING N N 24 2V4 CAM CAY SING N N 25 2V4 CAL CAY SING N N 26 2V4 CAY CAA SING N N 27 2V4 CAY OAG SING N N 28 2V4 CAL H1 SING N N 29 2V4 CAL H2 SING N N 30 2V4 CAA H3 SING N N 31 2V4 CAA H4 SING N N 32 2V4 CAA H5 SING N N 33 2V4 OAG H6 SING N N 34 2V4 CAM H7 SING N N 35 2V4 CAM H8 SING N N 36 2V4 CAK H9 SING N N 37 2V4 OAF H10 SING N N 38 2V4 CAJ H11 SING N N 39 2V4 CAH H12 SING N N 40 2V4 CAI H13 SING N N 41 2V4 OAE H14 SING N N 42 # # 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 2V4 SMILES ACDLabs 12.01 "O=C2c4c(C(=O)c3c1C(=O)CC(O)(C)Cc1cc(O)c23)cccc4O" 2V4 InChI InChI 1.03 "InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1" 2V4 InChIKey InChI 1.03 JJOLHRYZQSDLSA-LJQANCHMSA-N 2V4 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23" 2V4 SMILES CACTVS 3.385 "C[C]1(O)CC(=O)c2c(C1)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23" 2V4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O)O)O" 2V4 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O)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 2V4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione" 2V4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-methyl-3,6,8-tris(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2V4 "Create component" 2014-02-19 RCSB 2V4 "Initial release" 2014-10-01 RCSB 2V4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2V4 _pdbx_chem_comp_synonyms.name "(3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##