data_AGF # _chem_comp.id AGF _chem_comp.name "O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 464.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AGF _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 8CPA _chem_comp.pdbx_subcomponent_list ? _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 AGF C1 C1 C 0 1 N N N 46.710 17.113 40.529 1.231 0.204 3.961 C1 AGF 1 AGF O1 O1 O 0 1 N N N 46.761 16.153 41.235 2.024 1.115 3.830 O1 AGF 2 AGF O1A O1A O 0 1 N N N 47.209 18.274 40.852 0.506 0.098 5.090 O1A AGF 3 AGF CB1 CB1 C 0 1 N N N 47.900 18.449 42.059 0.672 1.073 6.153 CB1 AGF 4 AGF CG1 CG1 C 0 1 Y N N 48.550 19.719 42.095 -0.246 0.731 7.297 CG1 AGF 5 AGF CDB 1CD1 C 0 1 Y N N 48.070 20.714 42.868 0.189 -0.102 8.309 CDB AGF 6 AGF CDL 2CD1 C 0 1 Y N N 49.635 19.925 41.326 -1.524 1.257 7.337 CDL AGF 7 AGF CEB 1CE1 C 0 1 Y N N 48.681 21.917 42.877 -0.653 -0.416 9.358 CEB AGF 8 AGF CEL 2CE1 C 0 1 Y N N 50.243 21.127 41.334 -2.369 0.939 8.385 CEL AGF 9 AGF CZ1 CZ1 C 0 1 Y N N 49.767 22.127 42.103 -1.933 0.104 9.396 CZ1 AGF 10 AGF C2 C2 C 0 1 N N N 44.957 19.140 38.936 1.081 -1.154 0.590 C2 AGF 11 AGF O2 O2 O 0 1 N N N 43.856 18.948 39.344 -0.027 -1.610 0.776 O2 AGF 12 AGF CA2 CA2 C 0 1 N N S 45.860 18.114 38.459 1.865 -0.586 1.745 CA2 AGF 13 AGF CB2 CB2 C 0 1 N N N 45.315 17.640 37.106 3.173 -1.363 1.904 CB2 AGF 14 AGF N2 N2 N 0 1 N N N 46.119 17.023 39.340 1.076 -0.701 2.974 N2 AGF 15 AGF CA3 CA3 C 0 1 N N N 44.669 21.538 39.205 0.849 -1.708 -1.771 CA3 AGF 16 AGF N3 N3 N 0 1 N N N 45.403 20.433 38.803 1.611 -1.156 -0.648 N3 AGF 17 AGF P3 P3 P 0 1 N N R 44.030 22.520 38.000 -0.153 -0.390 -2.532 P3 AGF 18 AGF O1P O1P O 0 1 N N N 42.804 21.851 37.332 -1.087 0.162 -1.526 O1P AGF 19 AGF O2P O2P O 0 1 N N N 43.818 23.844 38.785 0.815 0.780 -3.065 O2P AGF 20 AGF O3P O3P O 0 1 N N N 45.218 22.916 36.932 -0.991 -0.997 -3.765 O3P AGF 21 AGF CA4 CA4 C 0 1 N N S 44.832 23.522 35.668 -1.752 0.078 -4.317 CA4 AGF 22 AGF C4 C4 C 0 1 N N N 44.607 22.351 34.864 -3.220 -0.250 -4.235 C4 AGF 23 AGF O41 O41 O 0 1 N N N 45.263 21.364 34.984 -3.578 -1.299 -3.754 O41 AGF 24 AGF O42 O42 O 0 1 N N N 43.636 22.411 33.986 -4.130 0.621 -4.697 O42 AGF 25 AGF CB4 CB4 C 0 1 N N N 45.991 24.160 34.906 -1.356 0.285 -5.781 CB4 AGF 26 AGF CG4 CG4 C 0 1 Y N N 45.709 24.821 33.660 0.111 0.614 -5.863 CG4 AGF 27 AGF CDE 1CD4 C 0 1 Y N N 45.119 26.036 33.643 1.041 -0.400 -5.996 CDE AGF 28 AGF CDO 2CD4 C 0 1 Y N N 46.003 24.209 32.494 0.528 1.931 -5.811 CDO AGF 29 AGF CEE 1CE4 C 0 1 Y N N 44.853 26.656 32.472 2.387 -0.098 -6.071 CEE AGF 30 AGF CEO 2CE4 C 0 1 Y N N 45.729 24.819 31.324 1.875 2.233 -5.882 CEO AGF 31 AGF CZ4 CZ4 C 0 1 Y N N 45.150 26.040 31.302 2.805 1.218 -6.014 CZ4 AGF 32 AGF HB11 1HB1 H 0 0 N N N 47.232 18.302 42.940 1.705 1.059 6.501 HB11 AGF 33 AGF HB12 2HB1 H 0 0 N N N 48.615 17.614 42.248 0.429 2.067 5.776 HB12 AGF 34 AGF HD11 1HD1 H 0 0 N N N 47.177 20.543 43.493 1.189 -0.510 8.280 HD11 AGF 35 AGF HD12 2HD1 H 0 0 N N N 50.024 19.111 40.691 -1.865 1.909 6.547 HD12 AGF 36 AGF HE11 1HE1 H 0 0 N N N 48.293 22.727 43.516 -0.312 -1.069 10.149 HE11 AGF 37 AGF HE12 2HE1 H 0 0 N N N 51.135 21.293 40.707 -3.369 1.346 8.414 HE12 AGF 38 AGF HZ1 HZ1 H 0 1 N N N 50.263 23.111 42.098 -2.592 -0.141 10.215 HZ1 AGF 39 AGF HA2 HA2 H 0 1 N N N 46.870 18.577 38.376 2.086 0.463 1.552 HA2 AGF 40 AGF HB21 1HB2 H 0 0 N N N 46.010 16.849 36.738 2.952 -2.412 2.097 HB21 AGF 41 AGF HB22 2HB2 H 0 0 N N N 44.252 17.303 37.153 3.760 -1.277 0.989 HB22 AGF 42 AGF HB23 3HB2 H 0 0 N N N 45.167 18.469 36.376 3.740 -0.951 2.739 HB23 AGF 43 AGF HN2 HN2 H 0 1 N N N 45.851 16.070 39.091 0.443 -1.428 3.078 HN2 AGF 44 AGF HA31 1HA3 H 0 0 N N N 43.850 21.209 39.887 1.537 -2.115 -2.512 HA31 AGF 45 AGF HA32 2HA3 H 0 0 N N N 45.283 22.157 39.899 0.193 -2.501 -1.410 HA32 AGF 46 AGF HN3 HN3 H 0 1 N N N 46.322 20.579 38.386 2.497 -0.791 -0.797 HN3 AGF 47 AGF HOP2 2HOP H 0 0 N N N 43.456 24.399 38.103 1.406 0.378 -3.717 HOP2 AGF 48 AGF HA4 HA4 H 0 1 N N N 44.028 24.274 35.842 -1.552 0.991 -3.755 HA4 AGF 49 AGF HO4 HO4 H 0 1 N N N 43.487 21.637 33.454 -5.072 0.409 -4.645 HO4 AGF 50 AGF HB41 1HB4 H 0 0 N N N 46.522 24.870 35.581 -1.556 -0.627 -6.343 HB41 AGF 51 AGF HB42 2HB4 H 0 0 N N N 46.781 23.391 34.738 -1.937 1.106 -6.202 HB42 AGF 52 AGF HD41 1HD4 H 0 0 N N N 44.851 26.526 34.594 0.715 -1.428 -6.040 HD41 AGF 53 AGF HD42 2HD4 H 0 0 N N N 46.467 23.208 32.497 -0.197 2.724 -5.708 HD42 AGF 54 AGF HE41 1HE4 H 0 0 N N N 44.395 27.659 32.471 3.114 -0.890 -6.174 HE41 AGF 55 AGF HE42 2HE4 H 0 0 N N N 45.980 24.314 30.376 2.201 3.261 -5.837 HE42 AGF 56 AGF HZ4 HZ4 H 0 1 N N N 44.922 26.528 30.339 3.857 1.454 -6.072 HZ4 AGF 57 # 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 AGF C1 O1 DOUB N N 1 AGF C1 O1A SING N N 2 AGF C1 N2 SING N N 3 AGF O1A CB1 SING N N 4 AGF CB1 CG1 SING N N 5 AGF CB1 HB11 SING N N 6 AGF CB1 HB12 SING N N 7 AGF CG1 CDB DOUB Y N 8 AGF CG1 CDL SING Y N 9 AGF CDB CEB SING Y N 10 AGF CDB HD11 SING N N 11 AGF CDL CEL DOUB Y N 12 AGF CDL HD12 SING N N 13 AGF CEB CZ1 DOUB Y N 14 AGF CEB HE11 SING N N 15 AGF CEL CZ1 SING Y N 16 AGF CEL HE12 SING N N 17 AGF CZ1 HZ1 SING N N 18 AGF C2 O2 DOUB N N 19 AGF C2 CA2 SING N N 20 AGF C2 N3 SING N N 21 AGF CA2 CB2 SING N N 22 AGF CA2 N2 SING N N 23 AGF CA2 HA2 SING N N 24 AGF CB2 HB21 SING N N 25 AGF CB2 HB22 SING N N 26 AGF CB2 HB23 SING N N 27 AGF N2 HN2 SING N N 28 AGF CA3 N3 SING N N 29 AGF CA3 P3 SING N N 30 AGF CA3 HA31 SING N N 31 AGF CA3 HA32 SING N N 32 AGF N3 HN3 SING N N 33 AGF P3 O1P DOUB N N 34 AGF P3 O2P SING N N 35 AGF P3 O3P SING N N 36 AGF O2P HOP2 SING N N 37 AGF O3P CA4 SING N N 38 AGF CA4 C4 SING N N 39 AGF CA4 CB4 SING N N 40 AGF CA4 HA4 SING N N 41 AGF C4 O41 DOUB N N 42 AGF C4 O42 SING N N 43 AGF O42 HO4 SING N N 44 AGF CB4 CG4 SING N N 45 AGF CB4 HB41 SING N N 46 AGF CB4 HB42 SING N N 47 AGF CG4 CDE DOUB Y N 48 AGF CG4 CDO SING Y N 49 AGF CDE CEE SING Y N 50 AGF CDE HD41 SING N N 51 AGF CDO CEO DOUB Y N 52 AGF CDO HD42 SING N N 53 AGF CEE CZ4 DOUB Y N 54 AGF CEE HE41 SING N N 55 AGF CEO CZ4 SING Y N 56 AGF CEO HE42 SING N N 57 AGF CZ4 HZ4 SING N N 58 # 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 AGF SMILES ACDLabs 10.04 "O=C(O)C(OP(=O)(O)CNC(=O)C(NC(=O)OCc1ccccc1)C)Cc2ccccc2" AGF SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(=O)OCc1ccccc1)C(=O)NC[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O" AGF SMILES CACTVS 3.341 "C[CH](NC(=O)OCc1ccccc1)C(=O)NC[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O" AGF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)NC[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2" AGF SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NCP(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2" AGF InChI InChI 1.03 "InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1" AGF InChIKey InChI 1.03 ICACWKLCNCPHAM-YJBOKZPZSA-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 AGF "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[(R)-[({N-[(benzyloxy)carbonyl]-L-alanyl}amino)methyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid" AGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[hydroxy-[[[(2S)-2-phenylmethoxycarbonylaminopropanoyl]amino]methyl]phosphoryl]oxy-3-phenyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AGF "Create component" 1999-07-08 RCSB AGF "Modify descriptor" 2011-06-04 RCSB #