data_FYQ # _chem_comp.id FYQ _chem_comp.name "N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-glutaminyl-L-aspartamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H31 N6 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-28 _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 558.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYQ _chem_comp.pdbx_model_coordinates_details "not provided" _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 3IMD _chem_comp.pdbx_subcomponent_list "FY0 GLN ASN NH2" _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 FYQ CAN CAN C 0 1 Y N N -0.639 -12.596 -16.075 -4.078 -0.620 -0.072 C1 FY0 1 FYQ CAP CAP C 0 1 Y N N -0.955 -12.066 -17.319 -5.321 -0.314 -0.592 C2 FY0 2 FYQ CBH CBH C 0 1 Y N N -0.588 -10.767 -17.652 -5.776 0.997 -0.573 C3 FY0 3 FYQ CAQ CAQ C 0 1 Y N N 0.091 -9.995 -16.715 -4.981 1.997 -0.031 C4 FY0 4 FYQ CAO CAO C 0 1 Y N N 0.410 -10.523 -15.468 -3.739 1.685 0.488 C5 FY0 5 FYQ CBG CBG C 0 1 Y N N 0.054 -11.828 -15.146 -3.288 0.379 0.468 C6 FY0 6 FYQ OAZ OAZ O 0 1 N N N -0.870 -10.332 -18.910 -6.998 1.300 -1.084 O1 FY0 7 FYQ PBL PBL P 0 1 N N N -0.457 -8.811 -19.242 -8.196 1.215 -0.012 P1 FY0 8 FYQ OAK OAK O 0 1 N N N -1.340 -7.799 -18.623 -8.370 -0.308 0.478 O2 FY0 9 FYQ OAM OAM O 0 1 N N N -0.499 -8.717 -20.847 -7.879 2.075 1.151 O3 FY0 10 FYQ OAL OAL O 0 1 N N N 1.086 -8.615 -18.839 -9.564 1.720 -0.695 O4 FY0 11 FYQ CAV CAV C 0 1 N N N 0.506 -12.479 -13.836 -1.933 0.042 1.035 C7 FY0 12 FYQ CBI CBI C 0 1 N N R 1.963 -12.934 -13.957 -0.859 0.295 -0.025 C8 FY0 13 FYQ CBE CBE C 0 1 N N N 2.402 -13.740 -12.731 0.504 0.074 0.578 C9 FY0 14 FYQ OAI OAI O 0 1 N N N 2.142 -14.938 -12.629 0.607 -0.254 1.741 O5 FY0 15 FYQ CAU CAU C 0 1 N N N 2.121 -13.800 -15.209 -1.061 -0.669 -1.196 C10 FY0 16 FYQ CBD CBD C 0 1 N N N 3.598 -13.928 -15.587 -1.007 -2.089 -0.693 C11 FY0 17 FYQ NAW NAW N 0 1 N N N 4.057 -15.177 -15.652 -1.277 -3.111 -1.530 N1 FY0 18 FYQ CAA CAA C 0 1 N N N 5.458 -15.352 -16.061 -1.224 -4.490 -1.041 C12 FY0 19 FYQ OAH OAH O 0 1 N N N 4.276 -12.930 -15.815 -0.721 -2.311 0.464 O7 FY0 20 FYQ NAX NAX N 0 1 N N N 3.075 -13.057 -11.809 1.609 0.240 -0.176 N GLN 21 FYQ CBK CBK C 0 1 N N S 3.589 -13.699 -10.589 2.934 0.025 0.411 CA GLN 22 FYQ CBF CBF C 0 1 N N N 2.472 -14.273 -9.713 3.958 0.822 -0.356 C GLN 23 FYQ OAJ OAJ O 0 1 N N N 2.669 -15.285 -9.041 3.615 1.503 -1.299 O GLN 24 FYQ CAS CAS C 0 1 N N N 4.414 -12.697 -9.779 3.288 -1.462 0.340 CB GLN 25 FYQ CAR CAR C 0 1 N N N 5.603 -12.173 -10.587 2.323 -2.258 1.220 CG GLN 26 FYQ CBA CBA C 0 1 N N N 6.556 -13.302 -10.985 2.671 -3.723 1.150 CD GLN 27 FYQ OAE OAE O 0 1 N N N 6.928 -13.432 -12.151 3.601 -4.093 0.464 OE1 GLN 28 FYQ NAB NAB N 0 1 N N N 6.940 -14.096 -9.989 1.950 -4.621 1.850 NE2 GLN 29 FYQ N N N 0 1 N N N 1.314 -13.620 -9.728 5.256 0.779 0.006 N ASN 30 FYQ CA CA C 0 1 N N S 0.180 -14.080 -8.910 6.251 1.554 -0.739 CA ASN 31 FYQ C C C 0 1 N N N -0.829 -14.868 -9.748 6.709 0.763 -1.937 C ASN 32 FYQ O O O 0 1 N N N -1.987 -15.022 -9.363 6.249 -0.340 -2.148 O ASN 33 FYQ CB CB C 0 1 N N N -0.500 -12.890 -8.228 7.449 1.849 0.166 CB ASN 34 FYQ CG CG C 0 1 N N N -1.003 -11.859 -9.241 7.015 2.743 1.299 CG ASN 35 FYQ OD1 OD1 O 0 1 N N N -0.476 -11.743 -10.345 5.861 3.107 1.375 OD1 ASN 36 FYQ ND2 ND2 N 0 1 N N N -2.024 -11.115 -8.823 7.909 3.136 2.227 ND2 ASN 37 FYQ NAD NAD N 0 1 N N N -0.352 -15.379 -10.880 7.629 1.280 -2.775 N NH2 38 FYQ HAN HAN H 0 1 N N N -0.932 -13.606 -15.829 -3.725 -1.640 -0.083 H1 FY0 39 FYQ HAP HAP H 0 1 N N N -1.492 -12.670 -18.036 -5.937 -1.094 -1.013 H2 FY0 40 FYQ HAQ HAQ H 0 1 N N N 0.372 -8.981 -16.957 -5.333 3.017 -0.015 H3 FY0 41 FYQ HAO HAO H 0 1 N N N 0.937 -9.916 -14.746 -3.121 2.464 0.910 H4 FY0 42 FYQ HOAK HOAK H 0 0 N N N -1.762 -7.288 -19.303 -8.580 -0.929 -0.233 H5 FY0 43 FYQ HOAL HOAL H 0 0 N N N 1.606 -8.492 -19.625 -10.330 1.696 -0.105 H6 FY0 44 FYQ HAV HAV H 0 1 N N N 0.419 -11.749 -13.017 -1.738 0.668 1.906 H7 FY0 45 FYQ HAVA HAVA H 0 0 N N N -0.131 -13.350 -13.623 -1.913 -1.007 1.329 H8 FY0 46 FYQ HBI HBI H 0 1 N N N 2.596 -12.037 -14.026 -0.936 1.322 -0.383 H9 FY0 47 FYQ HAU HAU H 0 1 N N N 1.712 -14.801 -15.009 -2.032 -0.483 -1.656 H11 FY0 48 FYQ HAUA HAUA H 0 0 N N N 1.574 -13.333 -16.042 -0.274 -0.515 -1.934 H12 FY0 49 FYQ HAA HAA H 0 1 N N N 5.706 -16.424 -16.073 -1.942 -4.617 -0.231 H14 FY0 50 FYQ HAAA HAAA H 0 0 N N N 5.601 -14.931 -17.067 -1.470 -5.174 -1.854 H15 FY0 51 FYQ HNAX HNAX H 0 0 N N N 3.236 -12.080 -11.949 1.527 0.502 -1.106 H GLN 52 FYQ HBK HBK H 0 1 N N N 4.222 -14.540 -10.909 2.928 0.348 1.452 HA GLN 53 FYQ HAS HAS H 0 1 N N N 3.771 -11.849 -9.502 3.208 -1.805 -0.691 HB2 GLN 54 FYQ HASA HASA H 0 0 N N N 4.791 -13.196 -8.874 4.308 -1.609 0.694 HB3 GLN 55 FYQ HAR HAR H 0 1 N N N 5.225 -11.691 -11.500 2.403 -1.914 2.251 HG2 GLN 56 FYQ HARA HARA H 0 0 N N N 6.154 -11.445 -9.974 1.302 -2.110 0.865 HG3 GLN 57 FYQ HNAB HNAB H 0 0 N N N 7.569 -14.853 -10.167 1.207 -4.325 2.398 HE21 GLN 58 FYQ HNAA HNAA H 0 0 N N N 6.600 -13.936 -9.062 2.174 -5.563 1.805 HE22 GLN 59 FYQ HN HN H 0 1 N N N 1.212 -12.807 -10.301 5.530 0.235 0.761 H ASN 60 FYQ HA HA H 0 1 N N N 0.572 -14.756 -8.136 5.806 2.492 -1.071 HA ASN 61 FYQ HB HB H 0 1 N N N -1.358 -13.261 -7.648 7.839 0.914 0.569 HB2 ASN 62 FYQ HBA HBA H 0 1 N N N 0.228 -12.403 -7.563 8.227 2.347 -0.413 HB3 ASN 63 FYQ HND2 HND2 H 0 0 N N N -2.407 -10.411 -9.421 8.832 2.844 2.166 HD21 ASN 64 FYQ HNDA HNDA H 0 0 N N N -2.408 -11.260 -7.911 7.630 3.711 2.956 HD22 ASN 65 FYQ HNAD HNAD H 0 0 N N N -0.946 -15.924 -11.472 7.997 2.162 -2.606 HN1 NH2 66 FYQ HNAC HNAC H 0 0 N N N 0.600 -15.218 -11.139 7.924 0.771 -3.546 HN2 NH2 67 FYQ H30 H30 H 0 1 N N N 3.475 -15.960 -15.433 -1.506 -2.932 -2.455 H30 H30 68 FYQ H31 H31 H 0 1 N N N 6.115 -14.832 -15.349 -0.221 -4.708 -0.674 H31 H31 69 # 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 FYQ CAN CAP SING Y N 1 FYQ CAN CBG DOUB Y N 2 FYQ CAN HAN SING N N 3 FYQ CAP CBH DOUB Y N 4 FYQ CAP HAP SING N N 5 FYQ CBH CAQ SING Y N 6 FYQ CBH OAZ SING N N 7 FYQ CAQ CAO DOUB Y N 8 FYQ CAQ HAQ SING N N 9 FYQ CAO CBG SING Y N 10 FYQ CAO HAO SING N N 11 FYQ CBG CAV SING N N 12 FYQ OAZ PBL SING N N 13 FYQ PBL OAK SING N N 14 FYQ PBL OAM DOUB N N 15 FYQ PBL OAL SING N N 16 FYQ OAK HOAK SING N N 17 FYQ OAL HOAL SING N N 18 FYQ CAV CBI SING N N 19 FYQ CAV HAV SING N N 20 FYQ CAV HAVA SING N N 21 FYQ CBI CBE SING N N 22 FYQ CBI CAU SING N N 23 FYQ CBI HBI SING N N 24 FYQ CBE OAI DOUB N N 25 FYQ CBE NAX SING N N 26 FYQ CAU CBD SING N N 27 FYQ CAU HAU SING N N 28 FYQ CAU HAUA SING N N 29 FYQ CBD NAW SING N N 30 FYQ CBD OAH DOUB N N 31 FYQ NAW CAA SING N N 32 FYQ CAA HAA SING N N 33 FYQ CAA HAAA SING N N 34 FYQ NAX CBK SING N N 35 FYQ NAX HNAX SING N N 36 FYQ CBK CBF SING N N 37 FYQ CBK CAS SING N N 38 FYQ CBK HBK SING N N 39 FYQ CBF OAJ DOUB N N 40 FYQ CBF N SING N N 41 FYQ CAS CAR SING N N 42 FYQ CAS HAS SING N N 43 FYQ CAS HASA SING N N 44 FYQ CAR CBA SING N N 45 FYQ CAR HAR SING N N 46 FYQ CAR HARA SING N N 47 FYQ CBA OAE DOUB N N 48 FYQ CBA NAB SING N N 49 FYQ NAB HNAB SING N N 50 FYQ NAB HNAA SING N N 51 FYQ N CA SING N N 52 FYQ N HN SING N N 53 FYQ CA C SING N N 54 FYQ CA CB SING N N 55 FYQ CA HA SING N N 56 FYQ C O DOUB N N 57 FYQ C NAD SING N N 58 FYQ CB CG SING N N 59 FYQ CB HB SING N N 60 FYQ CB HBA SING N N 61 FYQ CG OD1 DOUB N N 62 FYQ CG ND2 SING N N 63 FYQ ND2 HND2 SING N N 64 FYQ ND2 HNDA SING N N 65 FYQ NAD HNAD SING N N 66 FYQ NAD HNAC SING N N 67 FYQ NAW H30 SING N N 68 FYQ CAA H31 SING N N 69 # 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 FYQ SMILES_CANONICAL CACTVS 3.352 "CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O" FYQ SMILES CACTVS 3.352 "CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O" FYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)C[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N" FYQ SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N" FYQ InChI InChI 1.03 "InChI=1S/C21H31N6O10P/c1-25-18(30)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)26-14(6-7-16(22)28)21(33)27-15(19(24)31)10-17(23)29/h2-5,12,14-15H,6-10H2,1H3,(H2,22,28)(H2,23,29)(H2,24,31)(H,25,30)(H,26,32)(H,27,33)(H2,34,35,36)/t12-,14+,15+/m1/s1" FYQ InChIKey InChI 1.03 KWOJJSIJYPOAJI-SNPRPXQTSA-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 FYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-[(2R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] 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 FYQ "Create component" 2009-09-28 RCSB FYQ "Modify descriptor" 2011-06-04 RCSB #