data_AYI # _chem_comp.id AYI _chem_comp.name ;(1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H32 N5 O9 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 541.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYI _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 3IMJ _chem_comp.pdbx_subcomponent_list "AY0 ILE 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 AYI CAB CAB C 0 1 N N N 5.955 -19.410 13.421 -2.791 -3.276 -2.229 CAB AY0 1 AYI OAH OAH O 0 1 N N N 3.642 -18.092 13.918 -3.565 -2.359 0.185 OAH AY0 2 AYI OAJ OAJ O 0 1 N N N -0.350 -20.706 12.625 0.903 -0.137 2.361 OAJ AY0 3 AYI OAK OAK O 0 1 N N N 6.600 -14.261 10.518 -7.958 -0.016 0.264 OAK AY0 4 AYI OAL OAL O 0 1 N N N 5.770 -11.840 10.648 -7.090 0.396 -2.071 OAL AY0 5 AYI OAM OAM O 0 1 N N N 5.271 -13.466 12.568 -9.035 1.845 -1.058 OAM AY0 6 AYI CAN CAN C 0 1 Y N N 2.318 -14.918 11.347 -5.333 1.025 1.613 CAN AY0 7 AYI CAO CAO C 0 1 Y N N 4.164 -16.101 10.364 -4.383 1.328 -0.571 CAO AY0 8 AYI CAP CAP C 0 1 Y N N 1.699 -16.129 11.636 -4.164 0.421 2.035 CAP AY0 9 AYI CAQ CAQ C 0 1 Y N N 3.544 -17.312 10.653 -3.212 0.734 -0.142 CAQ AY0 10 AYI NAT NAT N 0 1 N N N 4.660 -19.811 12.854 -1.886 -2.719 -1.220 NAT AY0 11 AYI OAW OAW O 0 1 N N N 4.071 -13.712 10.290 -6.594 2.075 -0.110 OAW AY0 12 AYI CAZ CAZ C 0 1 N N N 3.598 -19.081 13.188 -2.375 -2.287 -0.041 CAZ AY0 13 AYI CBB CBB C 0 1 N N N -0.235 -19.615 13.180 0.729 -0.305 1.172 CBB AY0 14 AYI CBC CBC C 0 1 Y N N 3.551 -14.900 10.705 -5.445 1.481 0.308 CBC AY0 15 AYI CBD CBD C 0 1 Y N N 2.307 -17.330 11.288 -3.105 0.275 1.158 CBD AY0 16 AYI CBH CBH C 0 1 N N R 2.272 -19.572 12.607 -1.444 -1.714 0.996 CBH AY0 17 AYI CBI CBI C 0 1 N N R 1.032 -18.772 13.005 -0.669 -0.448 0.627 CBI AY0 18 AYI CBJ CBJ C 0 1 N N S 1.594 -18.653 11.586 -1.827 -0.372 1.624 CBJ AY0 19 AYI PBK PBK P 0 1 N N N 5.493 -13.391 10.976 -7.675 1.051 -0.722 PBK AY0 20 AYI CAA CAA C 0 1 N N N -2.119 -19.695 17.244 4.263 -3.901 0.654 CD1 ILE 21 AYI OAI OAI O 0 1 N N N -3.808 -21.224 12.970 3.618 0.505 -1.326 O ILE 22 AYI CAR CAR C 0 1 N N N -2.544 -18.466 16.439 3.649 -2.577 0.194 CG1 ILE 23 AYI CAC CAC C 0 1 N N N -4.602 -19.587 15.525 2.716 -2.100 2.462 CG2 ILE 24 AYI NAV NAV N 0 1 N N N -1.169 -19.072 13.956 1.787 -0.364 0.338 N ILE 25 AYI CBA CBA C 0 1 N N N -3.223 -20.142 13.023 4.059 0.282 -0.219 C ILE 26 AYI CBE CBE C 0 1 N N S -3.297 -18.870 15.169 3.643 -1.586 1.359 CB ILE 27 AYI CBG CBG C 0 1 N N S -2.431 -19.756 14.273 3.146 -0.225 0.868 CA ILE 28 AYI C C C 0 1 N N N -3.059 -20.043 9.725 6.747 -0.181 -1.839 C ASN 29 AYI N N N 0 1 N N N -3.255 -19.243 12.043 5.365 0.487 0.041 N ASN 30 AYI O O O 0 1 N N N -3.396 -20.048 8.542 6.397 -1.310 -1.567 O ASN 31 AYI CA CA C 0 1 N N S -4.003 -19.519 10.808 6.253 0.980 -1.015 CA ASN 32 AYI CB CB C 0 1 N N N -4.723 -18.261 10.316 7.445 1.702 -0.384 CB ASN 33 AYI CG CG C 0 1 N N N -3.746 -17.157 9.909 6.962 2.933 0.337 CG ASN 34 AYI NAE NAE N 0 1 N N N -1.888 -20.486 10.172 7.583 0.034 -2.874 ND2 ASN 35 AYI OD1 OD1 O 0 1 N N N -2.672 -17.013 10.490 5.781 3.207 0.346 OD1 ASN 36 AYI ND2 ND2 N 0 1 N N N -4.160 -16.386 8.906 7.843 3.731 0.973 N NH2 37 AYI HAB HAB H 0 1 N N N 6.739 -20.094 13.065 -2.218 -3.569 -3.109 HAB AY0 38 AYI HABA HABA H 0 0 N N N 6.192 -18.384 13.104 -3.299 -4.149 -1.819 HABA AY0 39 AYI HOAL HOAL H 0 0 N N N 6.609 -11.753 10.211 -6.882 1.038 -2.763 HOAL AY0 40 AYI HOAM HOAM H 0 0 N N N 5.901 -14.067 12.948 -9.733 1.290 -1.431 HOAM AY0 41 AYI HAN HAN H 0 1 N N N 1.840 -13.989 11.622 -6.160 1.138 2.298 HAN AY0 42 AYI HAO HAO H 0 1 N N N 5.126 -16.093 9.873 -4.466 1.686 -1.587 HAO AY0 43 AYI HAP HAP H 0 1 N N N 0.740 -16.137 12.134 -4.078 0.062 3.050 HAP AY0 44 AYI HAQ HAQ H 0 1 N N N 4.025 -18.241 10.384 -2.385 0.615 -0.826 HAQ AY0 45 AYI HBH HBH H 0 1 N N N 2.556 -20.634 12.626 -0.944 -2.444 1.633 HBH AY0 46 AYI HBI HBI H 0 1 N N N 0.775 -18.044 13.789 -0.831 -0.030 -0.366 HBI AY0 47 AYI HBJ HBJ H 0 1 N N N 1.200 -18.788 10.568 -1.578 -0.219 2.674 HBJ AY0 48 AYI H31 H31 H 0 1 N N N 5.903 -19.452 14.519 -3.529 -2.524 -2.510 H12 AY0 49 AYI H32 H32 H 0 1 N N N 4.580 -20.599 12.243 -0.935 -2.661 -1.401 H13 AY0 50 AYI HAC HAC H 0 1 N N N -5.129 -19.870 14.602 1.705 -2.204 2.068 HG21 ILE 51 AYI HAA HAA H 0 1 N N N -1.582 -19.374 18.148 4.267 -4.608 -0.177 HD11 ILE 52 AYI HAAA HAAA H 0 0 N N N -3.011 -20.270 17.533 5.286 -3.730 0.990 HD12 ILE 53 AYI HAAB HAAB H 0 0 N N N -1.459 -20.325 16.630 3.674 -4.309 1.475 HD13 ILE 54 AYI HACA HACA H 0 0 N N N -4.376 -20.491 16.109 3.071 -3.070 2.812 HG22 ILE 55 AYI HACB HACB H 0 0 N N N -5.239 -18.915 16.120 2.712 -1.394 3.292 HG23 ILE 56 AYI HAR HAR H 0 1 N N N -3.203 -17.843 17.061 4.238 -2.169 -0.628 HG12 ILE 57 AYI HARA HARA H 0 0 N N N -1.646 -17.898 16.155 2.626 -2.748 -0.143 HG13 ILE 58 AYI HNAV HNAV H 0 0 N N N -1.006 -18.163 14.339 1.648 -0.498 -0.612 H ILE 59 AYI HBE HBE H 0 1 N N N -3.538 -17.953 14.612 4.654 -1.482 1.753 HB ILE 60 AYI HBG HBG H 0 1 N N N -2.166 -20.686 14.798 3.141 0.482 1.698 HA ILE 61 AYI HN HN H 0 1 N N N -2.768 -18.376 12.147 5.718 0.309 0.927 HN ASN 62 AYI HA HA H 0 1 N N N -4.759 -20.288 11.026 5.707 1.673 -1.656 HA ASN 63 AYI HB HB H 0 1 N N N -5.335 -18.527 9.441 7.939 1.036 0.324 HB2 ASN 64 AYI HBA HBA H 0 1 N N N -5.361 -17.882 11.128 8.150 1.990 -1.164 HB3 ASN 65 AYI HNAE HNAE H 0 0 N N N -1.215 -20.854 9.531 7.866 0.936 -3.089 HD21 ASN 66 AYI HNAA HNAA H 0 0 N N N -1.681 -20.452 11.150 7.901 -0.714 -3.404 HD22 ASN 67 AYI HND2 HND2 H 0 0 N N N -3.585 -15.635 8.582 8.788 3.512 0.966 HN1 NH2 68 AYI HNDA HNDA H 0 0 N N N -5.046 -16.558 8.476 7.532 4.524 1.438 HN2 NH2 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 AYI C NAE SING N N 1 AYI C CA SING N N 2 AYI N CBA SING N N 3 AYI N HN SING N N 4 AYI O C DOUB N N 5 AYI CA N SING N N 6 AYI CA HA SING N N 7 AYI CB CA SING N N 8 AYI CB HB SING N N 9 AYI CB HBA SING N N 10 AYI CG CB SING N N 11 AYI CG OD1 DOUB N N 12 AYI CAA HAA SING N N 13 AYI CAA HAAA SING N N 14 AYI CAA HAAB SING N N 15 AYI CAB HAB SING N N 16 AYI CAB HABA SING N N 17 AYI CAC HAC SING N N 18 AYI CAC HACA SING N N 19 AYI CAC HACB SING N N 20 AYI NAE HNAE SING N N 21 AYI NAE HNAA SING N N 22 AYI OAI CBA DOUB N N 23 AYI OAJ CBB DOUB N N 24 AYI OAK PBK DOUB N N 25 AYI OAL PBK SING N N 26 AYI OAL HOAL SING N N 27 AYI OAM HOAM SING N N 28 AYI CAN CAP SING Y N 29 AYI CAN HAN SING N N 30 AYI CAO CAQ DOUB Y N 31 AYI CAO CBC SING Y N 32 AYI CAO HAO SING N N 33 AYI CAP HAP SING N N 34 AYI CAQ CBD SING Y N 35 AYI CAQ HAQ SING N N 36 AYI CAR CAA SING N N 37 AYI CAR HAR SING N N 38 AYI CAR HARA SING N N 39 AYI NAT CAB SING N N 40 AYI NAT CAZ SING N N 41 AYI NAV CBG SING N N 42 AYI NAV HNAV SING N N 43 AYI OAW CBC SING N N 44 AYI OAW PBK SING N N 45 AYI CAZ OAH DOUB N N 46 AYI CBA CBG SING N N 47 AYI CBB NAV SING N N 48 AYI CBC CAN DOUB Y N 49 AYI CBD CAP DOUB Y N 50 AYI CBD CBJ SING N N 51 AYI CBE CAC SING N N 52 AYI CBE CAR SING N N 53 AYI CBE HBE SING N N 54 AYI CBG CBE SING N N 55 AYI CBG HBG SING N N 56 AYI CBH CAZ SING N N 57 AYI CBH CBI SING N N 58 AYI CBH HBH SING N N 59 AYI CBI CBB SING N N 60 AYI CBI HBI SING N N 61 AYI CBJ CBH SING N N 62 AYI CBJ CBI SING N N 63 AYI CBJ HBJ SING N N 64 AYI PBK OAM SING N N 65 AYI ND2 CG SING N N 66 AYI ND2 HND2 SING N N 67 AYI ND2 HNDA SING N N 68 AYI CAB H31 SING N N 69 AYI NAT H32 SING N N 70 # 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 AYI SMILES ACDLabs 12.01 "O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)C(C)CC" AYI SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C@@H](CC(N)=O)C(N)=O" AYI SMILES CACTVS 3.370 "CC[CH](C)[CH](NC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[CH](CC(N)=O)C(N)=O" AYI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O" AYI SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O" AYI InChI InChI 1.03 "InChI=1S/C22H32N5O9P/c1-4-10(2)18(22(32)26-13(19(24)29)9-14(23)28)27-21(31)17-15(16(17)20(30)25-3)11-5-7-12(8-6-11)36-37(33,34)35/h5-8,10,13,15-18H,4,9H2,1-3H3,(H2,23,28)(H2,24,29)(H,25,30)(H,26,32)(H,27,31)(H2,33,34,35)/t10-,13-,15-,16+,17+,18-/m0/s1" AYI InChIKey InChI 1.03 TXAWBRUKEBJWOA-LWVFFRLXSA-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 AYI "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-isoleucyl-L-aspartamide" AYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-[(1S,2R,3R)-2-[[(2S,3S)-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]carbamoyl]-3-(methylcarbamoyl)cyclopropyl]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 AYI "Create component" 2009-09-28 RCSB AYI "Other modification" 2010-10-09 RCSB AYI "Modify aromatic_flag" 2011-06-04 RCSB AYI "Modify descriptor" 2011-06-04 RCSB #