data_P2N # _chem_comp.id P2N _chem_comp.name "(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 338.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2N _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CGF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P2N C1 C1 C 0 1 N N N -18.219 34.380 -6.099 -0.423 1.438 0.139 C1 P2N 1 P2N C2 C2 C 0 1 Y N N -18.190 33.498 -4.878 0.988 1.028 0.067 C2 P2N 2 P2N C3 C3 C 0 1 Y N N -17.266 32.446 -4.828 1.975 1.962 -0.286 C3 P2N 3 P2N C4 C4 C 0 1 Y N N -17.228 31.587 -3.733 3.300 1.570 -0.354 C4 P2N 4 P2N C5 C5 C 0 1 Y N N -18.134 31.799 -2.703 3.651 0.258 -0.073 C5 P2N 5 P2N C6 C6 C 0 1 Y N N -19.029 32.835 -2.757 2.674 -0.671 0.274 C6 P2N 6 P2N C7 C7 C 0 1 Y N N -19.090 33.687 -3.850 1.353 -0.292 0.350 C7 P2N 7 P2N C8 C8 C 0 1 N N N -20.105 34.821 -3.880 0.301 -1.301 0.733 C8 P2N 8 P2N C9 C9 C 0 1 N N N -21.532 34.412 -4.300 -0.423 -1.766 -0.504 C9 P2N 9 P2N C10 C10 C 0 1 N N N -21.944 32.992 -4.709 -1.484 -2.831 -0.402 C10 P2N 10 P2N C11 C11 C 0 1 N N N -23.333 32.869 -5.349 -2.793 -2.307 -0.997 C11 P2N 11 P2N C12 C12 C 0 1 N N N -23.459 31.798 -6.434 -3.885 -2.330 0.074 C12 P2N 12 P2N C13 C13 C 0 1 N N N -22.959 32.143 -7.856 -4.723 -1.054 -0.024 C13 P2N 13 P2N C14 C14 C 0 1 N N N -22.402 33.533 -8.175 -4.051 0.050 0.751 C14 P2N 14 P2N C15 C15 C 0 1 N N N -21.136 33.552 -8.558 -3.587 1.102 0.124 C15 P2N 15 P2N C16 C16 C 0 1 N N N -20.298 34.751 -8.935 -2.912 2.204 0.899 C16 P2N 16 P2N C17 C17 C 0 1 N N N -19.677 35.522 -7.764 -2.158 3.120 -0.069 C17 P2N 17 P2N O1 O1 O 0 1 N N N -19.522 34.707 -6.599 -0.766 2.714 -0.132 O1 P2N 18 P2N O2 O2 O 0 1 N N N -17.225 34.730 -6.712 -1.278 0.629 0.442 O2 P2N 19 P2N O3 O3 O 0 1 N N N -16.396 32.276 -5.864 1.629 3.245 -0.561 O3 P2N 20 P2N O4 O4 O 0 1 N N N -18.156 30.981 -1.626 4.952 -0.122 -0.141 O4 P2N 21 P2N CL1 CL1 CL 0 0 N N N -20.129 33.053 -1.378 3.125 -2.312 0.618 CL1 P2N 22 P2N O5 O5 O 0 1 N N N -22.339 35.308 -4.280 -0.153 -1.284 -1.578 O5 P2N 23 P2N H4 H4 H 0 1 N N N -16.514 30.778 -3.686 4.061 2.287 -0.626 H4 P2N 24 P2N H8C1 1H8C H 0 0 N N N -19.751 35.533 -4.640 -0.411 -0.842 1.419 H8C1 P2N 25 P2N H8C2 2H8C H 0 0 N N N -20.164 35.242 -2.865 0.775 -2.155 1.219 H8C2 P2N 26 P2N H101 1H10 H 0 0 N N N -21.981 32.404 -3.780 -1.639 -3.090 0.645 H101 P2N 27 P2N H102 2H10 H 0 0 N N N -21.208 32.631 -5.442 -1.164 -3.717 -0.952 H102 P2N 28 P2N H111 1H11 H 0 0 N N N -23.531 33.832 -5.842 -3.090 -2.939 -1.834 H111 P2N 29 P2N H112 2H11 H 0 0 N N N -24.046 32.618 -4.550 -2.649 -1.284 -1.347 H112 P2N 30 P2N H121 1H12 H 0 0 N N N -24.542 31.641 -6.548 -3.426 -2.388 1.061 H121 P2N 31 P2N H122 2H12 H 0 0 N N N -22.872 30.932 -6.094 -4.526 -3.198 -0.080 H122 P2N 32 P2N H131 1H13 H 0 0 N N N -23.875 32.093 -8.464 -5.714 -1.237 0.391 H131 P2N 33 P2N H132 2H13 H 0 0 N N N -22.143 31.436 -8.067 -4.816 -0.760 -1.070 H132 P2N 34 P2N H14 H14 H 0 1 N N N -22.998 34.430 -8.093 -3.952 -0.026 1.824 H14 P2N 35 P2N H15 H15 H 0 1 N N N -20.641 32.593 -8.607 -3.691 1.182 -0.948 H15 P2N 36 P2N H161 1H16 H 0 0 N N N -20.981 35.454 -9.434 -2.209 1.770 1.610 H161 P2N 37 P2N H162 2H16 H 0 0 N N N -19.473 34.391 -9.568 -3.663 2.783 1.436 H162 P2N 38 P2N H171 1H17 H 0 0 N N N -20.353 36.351 -7.509 -2.221 4.150 0.282 H171 P2N 39 P2N H172 2H17 H 0 0 N N N -18.685 35.885 -8.071 -2.604 3.046 -1.061 H172 P2N 40 P2N H3 H3 H 0 1 N N N -16.879 32.236 -6.681 1.447 3.289 -1.510 H3 P2N 41 P2N HA HA H 0 1 N N N -18.161 30.076 -1.915 5.332 0.021 0.737 HA P2N 42 # 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 P2N C1 C2 SING N N 1 P2N C1 O1 SING N N 2 P2N C1 O2 DOUB N N 3 P2N C2 C3 DOUB Y N 4 P2N C2 C7 SING Y N 5 P2N C3 C4 SING Y N 6 P2N C3 O3 SING N N 7 P2N C4 C5 DOUB Y N 8 P2N C4 H4 SING N N 9 P2N C5 C6 SING Y N 10 P2N C5 O4 SING N N 11 P2N C6 C7 DOUB Y N 12 P2N C6 CL1 SING N N 13 P2N C7 C8 SING N N 14 P2N C8 C9 SING N N 15 P2N C8 H8C1 SING N N 16 P2N C8 H8C2 SING N N 17 P2N C9 C10 SING N N 18 P2N C9 O5 DOUB N N 19 P2N C10 C11 SING N N 20 P2N C10 H101 SING N N 21 P2N C10 H102 SING N N 22 P2N C11 C12 SING N N 23 P2N C11 H111 SING N N 24 P2N C11 H112 SING N N 25 P2N C12 C13 SING N N 26 P2N C12 H121 SING N N 27 P2N C12 H122 SING N N 28 P2N C13 C14 SING N N 29 P2N C13 H131 SING N N 30 P2N C13 H132 SING N N 31 P2N C14 C15 DOUB N E 32 P2N C14 H14 SING N N 33 P2N C15 C16 SING N N 34 P2N C15 H15 SING N N 35 P2N C16 C17 SING N N 36 P2N C16 H161 SING N N 37 P2N C16 H162 SING N N 38 P2N C17 O1 SING N N 39 P2N C17 H171 SING N N 40 P2N C17 H172 SING N N 41 P2N O3 H3 SING N N 42 P2N O4 HA SING N N 43 # 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 P2N SMILES ACDLabs 10.04 "O=C1OCCC=CCCCCC(=O)Cc2c1c(O)cc(O)c2Cl" P2N SMILES_CANONICAL CACTVS 3.341 "Oc1cc(O)c2C(=O)OCC/C=C/CCCCC(=O)Cc2c1Cl" P2N SMILES CACTVS 3.341 "Oc1cc(O)c2C(=O)OCCC=CCCCCC(=O)Cc2c1Cl" P2N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c2c(c(c1O)Cl)CC(=O)CCCC\C=C\CCOC2=O)O" P2N SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCOC2=O)O" P2N InChI InChI 1.03 "InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+" P2N InChIKey InChI 1.03 YUZYDHRGGDTZLG-DUXPYHPUSA-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 P2N "SYSTEMATIC NAME" ACDLabs 10.04 "(5E)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione" P2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraene-2,12-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2N "Create component" 2006-03-02 EBI P2N "Modify descriptor" 2011-06-04 RCSB #