data_FVF # _chem_comp.id FVF _chem_comp.name "O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL)AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 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 582.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVF _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 7CPA _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 FVF C1 1C C 0 1 N N N 50.452 14.017 38.832 0.551 -0.647 -3.632 C1 FVF 1 FVF O1 1O O 0 1 N N N 50.566 13.015 39.511 1.671 -0.984 -3.964 O1 FVF 2 FVF OA1 OA1 O 0 1 N N N 51.120 15.108 39.136 -0.412 -0.508 -4.562 OA1 FVF 3 FVF CB1 1CB C 0 1 N N N 52.453 15.061 39.590 -0.114 -0.759 -5.960 CB1 FVF 4 FVF CG1 1CG C 0 1 Y N N 53.297 16.226 39.489 -1.354 -0.534 -6.787 CG1 FVF 5 FVF CDB 1CD1 C 0 1 Y N N 54.290 16.270 38.573 -1.619 0.717 -7.308 CDB FVF 6 FVF CDC 1CD2 C 0 1 Y N N 53.123 17.278 40.317 -2.223 -1.582 -7.028 CDC FVF 7 FVF CEB 1CE1 C 0 1 Y N N 55.097 17.348 38.474 -2.756 0.924 -8.066 CEB FVF 8 FVF CEC 1CE2 C 0 1 Y N N 53.957 18.343 40.251 -3.362 -1.374 -7.783 CEC FVF 9 FVF CZ1 1CZ C 0 1 Y N N 54.938 18.381 39.324 -3.628 -0.121 -8.303 CZ1 FVF 10 FVF N2 2N N 0 1 N N N 49.699 14.061 37.693 0.275 -0.414 -2.334 N2 FVF 11 FVF C2 2C C 0 1 N N N 48.485 16.204 37.584 0.703 -0.980 -0.013 C2 FVF 12 FVF O2 2O O 0 1 N N N 47.561 15.927 38.277 -0.497 -1.134 0.066 O2 FVF 13 FVF CA2 2CA C 0 1 N N S 49.387 15.235 36.942 1.324 -0.566 -1.323 CA2 FVF 14 FVF CB2 2CB C 0 1 N N N 48.955 14.566 35.597 2.054 0.765 -1.142 CB2 FVF 15 FVF CG2 2CG C 0 1 Y N N 50.013 13.852 34.914 2.675 1.180 -2.451 CG2 FVF 16 FVF CDL 2CD1 C 0 1 Y N N 50.095 12.502 34.980 1.958 1.958 -3.340 CDL FVF 17 FVF CDM 2CD2 C 0 1 Y N N 50.949 14.540 34.224 3.963 0.786 -2.760 CDM FVF 18 FVF CEL 2CE1 C 0 1 Y N N 51.100 11.849 34.354 2.527 2.338 -4.541 CEL FVF 19 FVF CEM 2CE2 C 0 1 Y N N 51.964 13.889 33.611 4.531 1.162 -3.963 CEM FVF 20 FVF CZ2 2CZ C 0 1 Y N N 52.035 12.541 33.668 3.814 1.940 -4.853 CZ2 FVF 21 FVF N3 3N N 0 1 N N N 48.820 17.515 37.401 1.482 -1.180 1.067 N3 FVF 22 FVF CA3 3CA C 0 1 N N R 48.164 18.517 38.186 0.878 -1.583 2.340 CA3 FVF 23 FVF CB3 3CB C 0 1 N N N 49.295 19.145 39.179 1.875 -2.433 3.131 CB3 FVF 24 FVF CGD 3CG1 C 0 1 N N N 50.483 19.633 38.373 3.140 -1.615 3.402 CGD FVF 25 FVF CGN 3CG2 C 0 1 N N N 49.724 17.969 40.092 1.245 -2.853 4.460 CGN FVF 26 FVF P3 3P P 0 1 N N R 47.397 19.545 37.012 0.446 -0.098 3.305 P3 FVF 27 FVF OPV 1OP3 O 0 1 N N N 46.334 18.623 36.245 1.669 0.692 3.567 OPV FVF 28 FVF OPW 2OP3 O 0 1 N N N 46.851 20.744 37.792 -0.602 0.795 2.472 OPW FVF 29 FVF OPX 3OP3 O 0 1 N N N 48.574 20.160 35.990 -0.216 -0.540 4.703 OPX FVF 30 FVF CA4 4CA C 0 1 N N S 48.068 20.697 34.751 -0.531 0.660 5.410 CA4 FVF 31 FVF C4 4C C 0 1 N N N 47.710 19.654 33.785 0.213 0.683 6.720 C4 FVF 32 FVF O4 4O O 0 1 N N N 48.517 18.779 33.818 0.938 -0.235 7.018 O4 FVF 33 FVF O11 4OXT O 0 1 N N N 46.655 19.570 33.014 0.070 1.723 7.555 O11 FVF 34 FVF CB4 4CB C 0 1 N N N 49.022 21.640 34.023 -2.036 0.715 5.678 CB4 FVF 35 FVF CG4 4CG C 0 1 Y N N 48.583 22.332 32.851 -2.781 0.692 4.368 CG4 FVF 36 FVF CD5 4CD1 C 0 1 Y N N 47.868 23.472 32.958 -3.158 -0.513 3.808 CD5 FVF 37 FVF CD6 4CD2 C 0 1 Y N N 48.868 21.826 31.632 -3.091 1.878 3.729 CD6 FVF 38 FVF CE5 4CE1 C 0 1 Y N N 47.456 24.115 31.844 -3.841 -0.533 2.606 CE5 FVF 39 FVF CE6 4CE2 C 0 1 Y N N 48.440 22.459 30.520 -3.770 1.858 2.525 CE6 FVF 40 FVF CZ4 4CZ C 0 1 Y N N 47.733 23.604 30.625 -4.147 0.652 1.965 CZ4 FVF 41 FVF HB11 1HB1 H 0 0 N N N 52.450 14.720 40.651 0.671 -0.081 -6.292 HB11 FVF 42 FVF HB21 1HB2 H 0 0 N N N 52.966 14.210 39.083 0.220 -1.790 -6.081 HB21 FVF 43 FVF HD11 1HD1 H 0 0 N N N 54.444 15.413 37.895 -0.938 1.535 -7.122 HD11 FVF 44 FVF HD21 1HD2 H 0 0 N N N 52.297 17.267 41.048 -2.015 -2.560 -6.622 HD21 FVF 45 FVF HE11 1HE1 H 0 0 N N N 55.883 17.384 37.701 -2.964 1.903 -8.472 HE11 FVF 46 FVF HE21 1HE2 H 0 0 N N N 53.836 19.183 40.955 -4.044 -2.191 -7.968 HE21 FVF 47 FVF HZ1 1HZ H 0 1 N N N 55.608 19.254 39.261 -4.517 0.039 -8.894 HZ1 FVF 48 FVF HN2 2HN H 0 1 N N N 49.345 13.156 37.382 -0.618 -0.145 -2.069 HN2 FVF 49 FVF HA2 2HA H 0 1 N N N 50.218 15.967 36.816 2.032 -1.328 -1.646 HA2 FVF 50 FVF HB12 2HB1 H 0 0 N N N 48.078 13.897 35.760 1.345 1.528 -0.818 HB12 FVF 51 FVF HB22 2HB2 H 0 0 N N N 48.495 15.321 34.917 2.835 0.652 -0.389 HB22 FVF 52 FVF HD12 2HD1 H 0 0 N N N 49.339 11.931 35.546 0.953 2.269 -3.097 HD12 FVF 53 FVF HD22 2HD2 H 0 0 N N N 50.884 15.639 34.160 4.524 0.178 -2.065 HD22 FVF 54 FVF HE12 2HE1 H 0 0 N N N 51.157 10.748 34.403 1.967 2.946 -5.236 HE12 FVF 55 FVF HE22 2HE2 H 0 0 N N N 52.734 14.458 33.064 5.536 0.851 -4.207 HE22 FVF 56 FVF HZ2 2HZ H 0 1 N N N 52.853 12.007 33.156 4.258 2.236 -5.791 HZ2 FVF 57 FVF HN3 3HN H 0 1 N N N 49.532 17.737 36.705 2.442 -1.058 1.003 HN3 FVF 58 FVF HA3 3HA H 0 1 N N N 47.355 18.202 38.885 -0.022 -2.166 2.147 HA3 FVF 59 FVF HB3 3HB H 0 1 N N N 48.907 20.013 39.761 2.133 -3.321 2.554 HB3 FVF 60 FVF H113 3H11 H 0 0 N N N 51.256 20.062 39.051 3.850 -2.220 3.965 H113 FVF 61 FVF H123 3H12 H 0 0 N N N 50.900 18.832 37.718 3.589 -1.315 2.455 H123 FVF 62 FVF H133 3H13 H 0 0 N N N 50.180 20.353 37.577 2.881 -0.727 3.979 H133 FVF 63 FVF H213 3H21 H 0 0 N N N 50.497 18.398 40.770 0.987 -1.965 5.037 H213 FVF 64 FVF H223 3H22 H 0 0 N N N 48.876 17.478 40.625 0.344 -3.436 4.267 H223 FVF 65 FVF H233 3H23 H 0 0 N N N 50.063 17.065 39.534 1.955 -3.459 5.023 H233 FVF 66 FVF HOP2 2HOP H 0 0 N N N 46.431 21.305 37.150 -1.382 0.244 2.323 HOP2 FVF 67 FVF HA4 4HA H 0 1 N N N 47.172 21.267 35.089 -0.237 1.522 4.810 HA4 FVF 68 FVF HXT4 4HXT H 0 0 N N N 46.423 18.894 32.388 0.547 1.738 8.396 HXT4 FVF 69 FVF HB14 4HB1 H 0 0 N N N 49.403 22.390 34.754 -2.330 -0.146 6.277 HB14 FVF 70 FVF HB24 4HB2 H 0 0 N N N 49.952 21.078 33.774 -2.276 1.631 6.217 HB24 FVF 71 FVF HD14 4HD1 H 0 0 N N N 47.620 23.877 33.953 -2.920 -1.439 4.309 HD14 FVF 72 FVF HD24 4HD2 H 0 0 N N N 49.451 20.894 31.544 -2.797 2.821 4.167 HD24 FVF 73 FVF HE14 4HE1 H 0 0 N N N 46.892 25.059 31.929 -4.136 -1.476 2.168 HE14 FVF 74 FVF HE24 4HE2 H 0 0 N N N 48.668 22.040 29.525 -4.009 2.784 2.024 HE24 FVF 75 FVF HZ4 4HZ H 0 1 N N N 47.382 24.121 29.716 -4.680 0.635 1.025 HZ4 FVF 76 # 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 FVF C1 O1 DOUB N N 1 FVF C1 OA1 SING N N 2 FVF C1 N2 SING N N 3 FVF OA1 CB1 SING N N 4 FVF CB1 CG1 SING N N 5 FVF CB1 HB11 SING N N 6 FVF CB1 HB21 SING N N 7 FVF CG1 CDB DOUB Y N 8 FVF CG1 CDC SING Y N 9 FVF CDB CEB SING Y N 10 FVF CDB HD11 SING N N 11 FVF CDC CEC DOUB Y N 12 FVF CDC HD21 SING N N 13 FVF CEB CZ1 DOUB Y N 14 FVF CEB HE11 SING N N 15 FVF CEC CZ1 SING Y N 16 FVF CEC HE21 SING N N 17 FVF CZ1 HZ1 SING N N 18 FVF N2 CA2 SING N N 19 FVF N2 HN2 SING N N 20 FVF C2 O2 DOUB N N 21 FVF C2 CA2 SING N N 22 FVF C2 N3 SING N N 23 FVF CA2 CB2 SING N N 24 FVF CA2 HA2 SING N N 25 FVF CB2 CG2 SING N N 26 FVF CB2 HB12 SING N N 27 FVF CB2 HB22 SING N N 28 FVF CG2 CDL DOUB Y N 29 FVF CG2 CDM SING Y N 30 FVF CDL CEL SING Y N 31 FVF CDL HD12 SING N N 32 FVF CDM CEM DOUB Y N 33 FVF CDM HD22 SING N N 34 FVF CEL CZ2 DOUB Y N 35 FVF CEL HE12 SING N N 36 FVF CEM CZ2 SING Y N 37 FVF CEM HE22 SING N N 38 FVF CZ2 HZ2 SING N N 39 FVF N3 CA3 SING N N 40 FVF N3 HN3 SING N N 41 FVF CA3 CB3 SING N N 42 FVF CA3 P3 SING N N 43 FVF CA3 HA3 SING N N 44 FVF CB3 CGD SING N N 45 FVF CB3 CGN SING N N 46 FVF CB3 HB3 SING N N 47 FVF CGD H113 SING N N 48 FVF CGD H123 SING N N 49 FVF CGD H133 SING N N 50 FVF CGN H213 SING N N 51 FVF CGN H223 SING N N 52 FVF CGN H233 SING N N 53 FVF P3 OPV DOUB N N 54 FVF P3 OPW SING N N 55 FVF P3 OPX SING N N 56 FVF OPW HOP2 SING N N 57 FVF OPX CA4 SING N N 58 FVF CA4 C4 SING N N 59 FVF CA4 CB4 SING N N 60 FVF CA4 HA4 SING N N 61 FVF C4 O4 DOUB N N 62 FVF C4 O11 SING N N 63 FVF O11 HXT4 SING N N 64 FVF CB4 CG4 SING N N 65 FVF CB4 HB14 SING N N 66 FVF CB4 HB24 SING N N 67 FVF CG4 CD5 DOUB Y N 68 FVF CG4 CD6 SING Y N 69 FVF CD5 CE5 SING Y N 70 FVF CD5 HD14 SING N N 71 FVF CD6 CE6 DOUB Y N 72 FVF CD6 HD24 SING N N 73 FVF CE5 CZ4 DOUB Y N 74 FVF CE5 HE14 SING N N 75 FVF CE6 CZ4 SING Y N 76 FVF CE6 HE24 SING N N 77 FVF CZ4 HZ4 SING N N 78 # 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 FVF SMILES ACDLabs 10.04 "O=C(O)C(OP(=O)(O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C(C)C)Cc3ccccc3" FVF SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@](O)(=O)O[C@@H](Cc3ccccc3)C(O)=O" FVF SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)O[CH](Cc3ccccc3)C(O)=O" FVF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)(O)O[C@@H](Cc3ccccc3)C(=O)O" FVF SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)P(=O)(O)OC(Cc3ccccc3)C(=O)O" FVF InChI InChI 1.03 "InChI=1S/C30H35N2O8P/c1-21(2)28(41(37,38)40-26(29(34)35)19-23-14-8-4-9-15-23)32-27(33)25(18-22-12-6-3-7-13-22)31-30(36)39-20-24-16-10-5-11-17-24/h3-17,21,25-26,28H,18-20H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/t25-,26-,28+/m0/s1" FVF InChIKey InChI 1.03 NXIYKBRAJXXOLO-UNCTUWKVSA-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 FVF "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid" FVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propanoyl]amino]propyl]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 FVF "Create component" 1999-07-08 RCSB FVF "Modify descriptor" 2011-06-04 RCSB #