data_YPE # _chem_comp.id YPE _chem_comp.name "4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2016-08-12 _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 418.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YPE _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 5HNH _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 YPE OAY O1 O 0 1 N N N 7.483 2.109 -13.452 -5.226 1.338 0.025 OAY YPE 1 YPE CAU C1 C 0 1 N N N 6.979 0.424 -16.134 -0.647 2.799 0.009 CAU YPE 2 YPE CAT C2 C 0 1 N N N 0.148 5.922 -21.696 0.091 -5.190 0.018 CAT YPE 3 YPE CAS C3 C 0 1 N N N 0.509 5.044 -20.490 1.601 -5.436 0.009 CAS YPE 4 YPE CAR C4 C 0 1 N N N 1.852 4.434 -20.714 2.308 -4.145 0.006 CAR YPE 5 YPE CAN C5 C 0 1 Y N N 7.390 0.638 -17.486 0.785 2.805 0.003 CAN YPE 6 YPE CAP C6 C 0 1 Y N N 8.628 0.126 -17.854 1.492 4.092 0.004 CAP YPE 7 YPE CAO C7 C 0 1 Y N N 9.103 0.286 -19.146 2.805 4.185 -0.001 CAO YPE 8 YPE CAM C8 C 0 1 Y N N 6.609 1.323 -18.421 1.426 1.660 0.002 CAM YPE 9 YPE CAL C9 C 0 1 Y N N 5.363 1.846 -18.077 0.713 0.372 0.007 CAL YPE 10 YPE CAK C10 C 0 1 Y N N 4.601 2.523 -19.026 1.388 -0.762 0.007 CAK YPE 11 YPE CAD C11 C 0 1 Y N N 5.078 2.685 -20.325 2.860 -0.750 0.002 CAD YPE 12 YPE CAF C12 C 0 1 Y N N 6.324 2.164 -20.673 3.567 0.543 -0.004 CAF YPE 13 YPE CAI C13 C 0 1 Y N N 7.087 1.485 -19.722 2.900 1.665 -0.004 CAI YPE 14 YPE CAJ C14 C 0 1 Y N N 8.332 0.965 -20.080 3.615 2.955 -0.008 CAJ YPE 15 YPE CAH C15 C 0 1 Y N N 8.814 1.119 -21.375 4.927 2.972 -0.012 CAH YPE 16 YPE CAG C16 C 0 1 Y N N 8.053 1.797 -22.321 5.683 1.701 -0.012 CAG YPE 17 YPE CAE C17 C 0 1 Y N N 6.810 2.321 -21.973 5.042 0.557 -0.010 CAE YPE 18 YPE CAB C18 C 0 1 Y N N 6.056 2.999 -22.928 5.737 -0.743 -0.009 CAB YPE 19 YPE CAA C19 C 0 1 Y N N 4.814 3.518 -22.579 5.029 -1.852 -0.006 CAA YPE 20 YPE CAC C20 C 0 1 Y N N 4.323 3.364 -21.283 3.561 -1.860 0.002 CAC YPE 21 YPE CAQ C21 C 0 1 N N N 3.023 3.918 -20.956 2.873 -3.115 0.004 CAQ YPE 22 YPE CAV C22 C 0 1 N N N 6.701 0.202 -14.972 -1.821 2.795 0.015 CAV YPE 23 YPE CAW C23 C 0 1 N N N 6.418 -0.080 -13.568 -3.293 2.789 0.021 CAW YPE 24 YPE CAX C24 C 0 1 N N N 7.254 0.886 -12.717 -3.797 1.344 0.019 CAX YPE 25 YPE OAZ O2 O 0 1 N N N -1.260 6.186 -21.742 -0.596 -6.443 0.020 OAZ YPE 26 YPE OBB O3 O 0 1 N N N 8.161 3.310 -11.315 -5.855 -0.810 -1.354 OBB YPE 27 YPE PBA P1 P 0 1 N N N 8.260 3.389 -12.789 -6.097 -0.015 0.025 PBA YPE 28 YPE OBD O4 O 0 1 N N N 9.576 3.590 -13.438 -5.687 -0.867 1.164 OBD YPE 29 YPE H1 H1 H 0 1 N N N 0.446 5.404 -22.619 -0.180 -4.625 0.910 H1 YPE 30 YPE H2 H2 H 0 1 N N N 0.690 6.876 -21.620 -0.190 -4.623 -0.870 H2 YPE 31 YPE H3 H3 H 0 1 N N N 0.532 5.661 -19.579 1.882 -6.003 0.896 H3 YPE 32 YPE H4 H4 H 0 1 N N N -0.242 4.249 -20.376 1.872 -6.000 -0.883 H4 YPE 33 YPE H5 H5 H 0 1 N N N 9.226 -0.402 -17.126 0.910 5.002 0.009 H5 YPE 34 YPE H6 H6 H 0 1 N N N 10.066 -0.115 -19.425 3.283 5.153 -0.001 H6 YPE 35 YPE H7 H7 H 0 1 N N N 4.988 1.726 -17.071 -0.367 0.355 0.012 H7 YPE 36 YPE H8 H8 H 0 1 N N N 3.636 2.924 -18.754 0.858 -1.703 0.012 H8 YPE 37 YPE H9 H9 H 0 1 N N N 9.777 0.713 -21.646 5.455 3.914 -0.015 H9 YPE 38 YPE H10 H10 H 0 1 N N N 8.426 1.918 -23.327 6.763 1.715 -0.016 H10 YPE 39 YPE H11 H11 H 0 1 N N N 6.433 3.121 -23.933 6.816 -0.784 -0.015 H11 YPE 40 YPE H12 H12 H 0 1 N N N 4.226 4.044 -23.317 5.551 -2.798 -0.006 H12 YPE 41 YPE H13 H13 H 0 1 N N N 5.348 0.072 -13.364 -3.654 3.298 0.914 H13 YPE 42 YPE H14 H14 H 0 1 N N N 6.692 -1.119 -13.333 -3.662 3.304 -0.866 H14 YPE 43 YPE H15 H15 H 0 1 N N N 6.714 1.114 -11.786 -3.428 0.829 0.906 H15 YPE 44 YPE H16 H16 H 0 1 N N N 8.220 0.418 -12.475 -3.436 0.835 -0.874 H16 YPE 45 YPE H17 H17 H 0 1 N N N -1.456 6.730 -22.496 -1.560 -6.363 0.026 H17 YPE 46 YPE H18 H18 H 0 1 N N N 9.026 3.406 -10.933 -6.103 -0.311 -2.145 H18 YPE 47 YPE OP3 OP3 O 0 1 N Y N 7.856 4.624 -13.721 -7.659 0.351 0.165 OP3 YPE 48 YPE H19 H19 H 0 1 N N N 8.610 4.897 -14.230 -8.245 -0.418 0.172 H19 YPE 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 YPE CAB CAA DOUB Y N 1 YPE CAB CAE SING Y N 2 YPE CAA CAC SING Y N 3 YPE CAG CAE DOUB Y N 4 YPE CAG CAH SING Y N 5 YPE CAE CAF SING Y N 6 YPE OAZ CAT SING N N 7 YPE CAT CAS SING N N 8 YPE CAH CAJ DOUB Y N 9 YPE CAC CAQ SING N N 10 YPE CAC CAD DOUB Y N 11 YPE CAQ CAR TRIP N N 12 YPE CAR CAS SING N N 13 YPE CAF CAD SING Y N 14 YPE CAF CAI DOUB Y N 15 YPE CAD CAK SING Y N 16 YPE CAJ CAI SING Y N 17 YPE CAJ CAO SING Y N 18 YPE CAI CAM SING Y N 19 YPE CAO CAP DOUB Y N 20 YPE CAK CAL DOUB Y N 21 YPE CAM CAL SING Y N 22 YPE CAM CAN DOUB Y N 23 YPE CAP CAN SING Y N 24 YPE CAN CAU SING N N 25 YPE CAU CAV TRIP N N 26 YPE CAV CAW SING N N 27 YPE CAW CAX SING N N 28 YPE OAY PBA SING N N 29 YPE OAY CAX SING N N 30 YPE OBD PBA DOUB N N 31 YPE PBA OBB SING N N 32 YPE CAT H1 SING N N 33 YPE CAT H2 SING N N 34 YPE CAS H3 SING N N 35 YPE CAS H4 SING N N 36 YPE CAP H5 SING N N 37 YPE CAO H6 SING N N 38 YPE CAL H7 SING N N 39 YPE CAK H8 SING N N 40 YPE CAH H9 SING N N 41 YPE CAG H10 SING N N 42 YPE CAB H11 SING N N 43 YPE CAA H12 SING N N 44 YPE CAW H13 SING N N 45 YPE CAW H14 SING N N 46 YPE CAX H15 SING N N 47 YPE CAX H16 SING N N 48 YPE OAZ H17 SING N N 49 YPE OBB H18 SING N N 50 YPE PBA OP3 SING N N 51 YPE OP3 H19 SING N N 52 # 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 YPE SMILES ACDLabs 12.01 "O(P(O)(O)=O)CCC#Cc1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO" YPE InChI InChI 1.03 "InChI=1S/C24H19O5P/c25-15-3-1-5-17-7-9-19-11-12-20-10-8-18(6-2-4-16-29-30(26,27)28)22-14-13-21(17)23(19)24(20)22/h7-14,25H,3-4,15-16H2,(H2,26,27,28)" YPE InChIKey InChI 1.03 QWSXKIZRUZWABW-UHFFFAOYSA-N YPE SMILES_CANONICAL CACTVS 3.385 "OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34" YPE SMILES CACTVS 3.385 "OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34" YPE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=O)(O)O" YPE SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=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 YPE "SYSTEMATIC NAME" ACDLabs 12.01 "4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate" YPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[8-(4-oxidanylbut-1-ynyl)pyren-1-yl]but-3-ynyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YPE "Create component" 2016-01-18 EBI YPE "Initial release" 2016-08-17 RCSB #