data_CHW # _chem_comp.id CHW _chem_comp.name "3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 Cl O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-26 _chem_comp.pdbx_modified_date 2013-03-08 _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 352.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CHW _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 3AYP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 CHW OAA OAA O 0 1 N N N 1.285 65.979 40.474 2.209 2.506 0.044 OAA CHW 1 CHW CAB CAB C 0 1 Y N N 0.975 66.351 39.189 2.635 1.219 0.062 CAB CHW 2 CHW CAC CAC C 0 1 Y N N 0.032 67.374 39.007 2.002 0.287 0.866 CAC CHW 3 CHW CAD CAD C 0 1 N N N -0.602 67.964 40.217 0.834 0.702 1.725 CAD CHW 4 CHW CAE CAE C 0 1 N N N -0.812 69.304 40.018 -0.446 0.529 0.948 CAE CHW 5 CHW CAF CAF C 0 1 N N N -0.234 70.355 40.710 -1.291 1.525 0.850 CAF CHW 6 CHW CAG CAG C 0 1 N N N -0.670 71.756 40.301 -2.496 1.405 -0.047 CAG CHW 7 CHW CAH CAH C 0 1 N N N -1.679 72.178 41.154 -3.700 0.943 0.775 CAH CHW 8 CHW CAI CAI C 0 1 N N N -2.981 72.575 40.871 -4.905 0.822 -0.122 CAI CHW 9 CHW CAJ CAJ C 0 1 N N N -3.794 72.612 39.738 -5.499 -0.336 -0.269 CAJ CHW 10 CHW CAK CAK C 0 1 N N S -5.246 73.104 39.928 -6.784 -0.430 -1.050 CAK CHW 11 CHW OAL OAL O 0 1 N N N -5.737 72.799 41.242 -6.639 -1.399 -2.091 OAL CHW 12 CHW OAM OAM O 0 1 N N N 3.750 64.982 37.852 4.020 2.950 -1.621 OAM CHW 13 CHW CAN CAN C 0 1 N N N 2.620 64.701 38.244 4.396 1.796 -1.600 CAN CHW 14 CHW CAO CAO C 0 1 Y N N 1.577 65.757 38.071 3.720 0.821 -0.740 CAO CHW 15 CHW CAP CAP C 0 1 Y N N -0.302 67.767 37.706 2.442 -1.028 0.881 CAP CHW 16 CHW OAQ OAQ O 0 1 N N N -1.237 68.723 37.446 1.819 -1.940 1.670 OAQ CHW 17 CHW CAR CAR C 0 1 N N N 0.838 70.079 41.768 -1.059 2.791 1.633 CAR CHW 18 CHW CAS CAS C 0 1 N N N -3.372 72.214 38.334 -4.898 -1.574 0.344 CAS CHW 19 CHW CAT CAT C 0 1 N N N -5.309 74.616 39.739 -7.920 -0.852 -0.116 CAT CHW 20 CHW CAU CAU C 0 1 Y N N 1.238 66.166 36.772 4.152 -0.512 -0.713 CAU CHW 21 CHW CAV CAV C 0 1 Y N N 0.295 67.168 36.624 3.520 -1.419 0.090 CAV CHW 22 CHW CLAW CLAW CL 0 0 N N N -0.172 67.683 35.062 4.059 -3.069 0.118 CLAW CHW 23 CHW CAX CAX C 0 1 N N N 1.867 65.557 35.488 5.313 -0.946 -1.570 CAX CHW 24 CHW HOAA HOAA H 0 0 N N N 1.931 65.283 40.455 2.640 3.072 0.699 HOAA CHW 25 CHW HAD HAD H 0 1 N N N -1.565 67.467 40.405 0.803 0.081 2.620 HAD CHW 26 CHW HADA HADA H 0 0 N N N 0.060 67.822 41.084 0.947 1.747 2.011 HADA CHW 27 CHW HAE HAE H 0 1 N N N -1.506 69.570 39.234 -0.666 -0.415 0.474 HAE CHW 28 CHW HAG HAG H 0 1 N N N 0.185 72.445 40.369 -2.713 2.374 -0.496 HAG CHW 29 CHW HAGA HAGA H 0 0 N N N -1.042 71.741 39.266 -2.293 0.677 -0.833 HAGA CHW 30 CHW HAH HAH H 0 1 N N N -1.821 71.314 41.820 -3.483 -0.026 1.225 HAH CHW 31 CHW HAK HAK H 0 1 N N N -5.868 72.589 39.181 -7.015 0.541 -1.488 HAK CHW 32 CHW HOAL HOAL H 0 0 N N N -6.629 73.113 41.328 -6.432 -2.289 -1.773 HOAL CHW 33 CHW HAN HAN H 0 1 N N N 2.393 63.744 38.689 5.228 1.488 -2.215 HAN CHW 34 CHW HOAQ HOAQ H 0 0 N N N -1.316 68.843 36.507 1.084 -2.397 1.239 HOAQ CHW 35 CHW HAR HAR H 0 1 N N N 1.175 71.030 42.206 -0.376 3.439 1.083 HAR CHW 36 CHW HARA HARA H 0 0 N N N 0.417 69.440 42.559 -2.008 3.306 1.782 HARA CHW 37 CHW HARB HARB H 0 0 N N N 1.692 69.568 41.300 -0.624 2.545 2.602 HARB CHW 38 CHW HAS HAS H 0 1 N N N -4.219 72.346 37.645 -5.210 -1.653 1.385 HAS CHW 39 CHW HASA HASA H 0 0 N N N -2.533 72.848 38.010 -5.237 -2.453 -0.205 HASA CHW 40 CHW HASB HASB H 0 0 N N N -3.058 71.160 38.331 -3.811 -1.513 0.295 HASB CHW 41 CHW HAT HAT H 0 1 N N N -6.345 74.960 39.875 -8.031 -0.113 0.678 HAT CHW 42 CHW HATA HATA H 0 0 N N N -4.660 75.105 40.480 -8.849 -0.920 -0.681 HATA CHW 43 CHW HATB HATB H 0 0 N N N -4.968 74.873 38.725 -7.689 -1.823 0.322 HATB CHW 44 CHW HAX HAX H 0 1 N N N 1.264 64.700 35.155 6.241 -0.824 -1.012 HAX CHW 45 CHW HAXA HAXA H 0 0 N N N 1.891 66.319 34.695 5.189 -1.992 -1.847 HAXA CHW 46 CHW HAXB HAXB H 0 0 N N N 2.892 65.222 35.705 5.348 -0.333 -2.471 HAXB CHW 47 CHW HAI HAI H 0 1 N N N -3.490 72.948 41.747 -5.279 1.691 -0.643 HAI CHW 48 CHW HAH1 HAH1 H 0 0 N N N -1.245 73.068 41.633 -3.904 1.670 1.561 HAH1 CHW 49 # 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 CHW OAA CAB SING N N 1 CHW CAB CAC DOUB Y N 2 CHW CAB CAO SING Y N 3 CHW CAC CAD SING N N 4 CHW CAC CAP SING Y N 5 CHW CAD CAE SING N N 6 CHW CAE CAF DOUB N N 7 CHW CAF CAG SING N N 8 CHW CAF CAR SING N N 9 CHW CAG CAH SING N E 10 CHW CAH CAI SING N N 11 CHW CAI CAJ DOUB N N 12 CHW CAJ CAK SING N N 13 CHW CAJ CAS SING N N 14 CHW CAK OAL SING N N 15 CHW CAK CAT SING N N 16 CHW OAM CAN DOUB N N 17 CHW CAN CAO SING N N 18 CHW CAO CAU DOUB Y N 19 CHW CAP OAQ SING N E 20 CHW CAP CAV DOUB Y N 21 CHW CAU CAV SING Y N 22 CHW CAU CAX SING N N 23 CHW CAV CLAW SING N N 24 CHW OAA HOAA SING N N 25 CHW CAD HAD SING N N 26 CHW CAD HADA SING N N 27 CHW CAE HAE SING N N 28 CHW CAG HAG SING N N 29 CHW CAG HAGA SING N N 30 CHW CAH HAH SING N N 31 CHW CAK HAK SING N N 32 CHW OAL HOAL SING N N 33 CHW CAN HAN SING N N 34 CHW OAQ HOAQ SING N N 35 CHW CAR HAR SING N N 36 CHW CAR HARA SING N N 37 CHW CAR HARB SING N N 38 CHW CAS HAS SING N N 39 CHW CAS HASA SING N N 40 CHW CAS HASB SING N N 41 CHW CAT HAT SING N N 42 CHW CAT HATA SING N N 43 CHW CAT HATB SING N N 44 CHW CAX HAX SING N N 45 CHW CAX HAXA SING N N 46 CHW CAX HAXB SING N N 47 CHW CAI HAI SING N N 48 CHW CAH HAH1 SING N N 49 # 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 CHW SMILES ACDLabs 12.01 "Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C(O)C)C=O)C" CHW SMILES_CANONICAL CACTVS 3.370 "C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O" CHW SMILES CACTVS 3.370 "C[CH](O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O" CHW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)O)O)C=O" CHW SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)O)O)C=O" CHW InChI InChI 1.03 "InChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1" CHW InChIKey InChI 1.03 OFCDDOBCQZHXDK-KCURMNHOSA-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 CHW "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde" CHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-chloranyl-5-[(2E,6E,8S)-3,7-dimethyl-8-oxidanyl-nona-2,6-dienyl]-2-methyl-4,6-bis(oxidanyl)benzaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CHW "Create component" 2011-05-20 PDBJ CHW "Modify model coordinates code" 2011-05-20 PDBJ CHW "Modify aromatic_flag" 2011-06-04 RCSB CHW "Modify descriptor" 2011-06-04 RCSB CHW "Initial release" 2013-03-13 RCSB #