data_IVF # _chem_comp.id IVF _chem_comp.name "N-(iodoacetyl)-L-valyl-L-phenylalaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 I N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms iodoacetyl-valyl-phenylalanyl-amide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 431.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IVF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QA7 _chem_comp.pdbx_subcomponent_list "04E VAL PHE 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 IVF C1 C1 C 0 1 N N N 0.611 -3.233 22.249 2.004 0.369 -0.131 C1 04E 1 IVF O1 O1 O 0 1 N N N 0.312 -2.156 22.745 2.133 -0.197 0.934 O1 04E 2 IVF CH3 CH3 C 0 1 N N N 1.967 -3.397 21.593 3.164 0.446 -1.089 CH3 04E 3 IVF I1 I1 I 0 1 N Y N ? ? ? 4.877 -0.556 -0.229 I1 04E 4 IVF N2 N2 N 0 1 N N N -0.227 -4.281 22.244 0.821 0.924 -0.460 N VAL 5 IVF CA2 CA2 C 0 1 N N S -1.643 -4.233 22.664 -0.309 0.845 0.469 CA VAL 6 IVF C2 C2 C 0 1 N N N -1.912 -4.677 24.103 -1.600 0.955 -0.300 C VAL 7 IVF O2 O2 O 0 1 N N N -1.717 -5.860 24.383 -1.584 1.266 -1.472 O VAL 8 IVF CB2 CB2 C 0 1 N N N -2.516 -5.131 21.741 -0.220 1.989 1.481 CB VAL 9 IVF CG1 CG1 C 0 1 N N N -4.000 -4.860 22.007 1.014 1.793 2.364 CG1 VAL 10 IVF CG2 CG2 C 0 1 N N N -2.151 -4.950 20.245 -0.107 3.321 0.736 CG2 VAL 11 IVF N N N 0 1 N N N -2.451 -3.777 24.955 -2.774 0.706 0.314 N PHE 12 IVF CA CA C 0 1 N N S -2.705 -4.024 26.402 -4.020 0.712 -0.456 CA PHE 13 IVF C C C 0 1 N N N -3.104 -5.446 26.745 -4.539 2.123 -0.562 C PHE 14 IVF O O O 0 1 N N N -4.032 -5.959 26.100 -3.928 3.034 -0.044 O PHE 15 IVF CB CB C 0 1 N N N -3.769 -3.080 26.993 -5.059 -0.163 0.248 CB PHE 16 IVF CG CG C 0 1 Y N N -3.380 -1.617 27.002 -4.595 -1.596 0.245 CG PHE 17 IVF CD1 CD1 C 0 1 Y N N -2.144 -1.204 27.468 -3.824 -2.076 1.288 CD1 PHE 18 IVF CD2 CD2 C 0 1 Y N N -4.301 -0.642 26.618 -4.944 -2.434 -0.798 CD2 PHE 19 IVF CE1 CE1 C 0 1 Y N N -1.797 0.139 27.460 -3.398 -3.390 1.284 CE1 PHE 20 IVF CE2 CE2 C 0 1 Y N N -3.969 0.702 26.649 -4.518 -3.749 -0.801 CE2 PHE 21 IVF CZ CZ C 0 1 Y N N -2.723 1.091 27.083 -3.742 -4.226 0.238 CZ PHE 22 IVF NXT NXT N 0 1 N N N -2.329 -6.181 27.718 -5.682 2.372 -1.231 N NH2 23 IVF H1 H1 H 0 1 N N N 2.672 -2.667 22.018 2.894 -0.039 -2.027 H1 04E 24 IVF H2 H2 H 0 1 N N N 2.342 -4.416 21.773 3.412 1.490 -1.278 H2 04E 25 IVF H4 H4 H 0 1 N N N 0.134 -5.160 21.933 0.717 1.377 -1.311 H VAL 26 IVF H5 H5 H 0 1 N N N -2.003 -3.199 22.557 -0.280 -0.109 0.996 HA VAL 27 IVF H6 H6 H 0 1 N N N -2.312 -6.178 22.009 -1.115 1.995 2.103 HB VAL 28 IVF H7 H7 H 0 1 N N N -4.213 -5.000 23.077 1.907 1.759 1.740 HG11 VAL 29 IVF H8 H8 H 0 1 N N N -4.242 -3.827 21.717 1.094 2.623 3.067 HG12 VAL 30 IVF H9 H9 H 0 1 N N N -4.612 -5.559 21.417 0.921 0.858 2.916 HG13 VAL 31 IVF H10 H10 H 0 1 N N N -1.080 -5.154 20.101 0.788 3.315 0.114 HG21 VAL 32 IVF H11 H11 H 0 1 N N N -2.742 -5.650 19.636 -0.986 3.460 0.106 HG22 VAL 33 IVF H12 H12 H 0 1 N N N -2.372 -3.918 19.936 -0.043 4.136 1.457 HG23 VAL 34 IVF H13 H13 H 0 1 N N N -2.697 -2.880 24.587 -2.794 0.524 1.267 H PHE 35 IVF H14 H14 H 0 1 N N N -1.767 -3.816 26.938 -3.831 0.318 -1.455 HA PHE 36 IVF H15 H15 H 0 1 N N N -4.689 -3.186 26.400 -5.183 0.177 1.277 HB2 PHE 37 IVF H16 H16 H 0 1 N N N -3.964 -3.389 28.030 -6.012 -0.088 -0.276 HB3 PHE 38 IVF H17 H17 H 0 1 N N N -1.442 -1.935 27.842 -3.555 -1.423 2.105 HD1 PHE 39 IVF H18 H18 H 0 1 N N N -5.287 -0.940 26.292 -5.550 -2.060 -1.610 HD2 PHE 40 IVF H19 H19 H 0 1 N N N -0.801 0.440 27.749 -2.795 -3.765 2.099 HE1 PHE 41 IVF H20 H20 H 0 1 N N N -4.687 1.444 26.333 -4.792 -4.403 -1.615 HE2 PHE 42 IVF H21 H21 H 0 1 N N N -2.469 2.140 27.129 -3.409 -5.253 0.236 HZ PHE 43 IVF H22 H22 H 0 1 N N N -2.532 -7.144 27.895 -6.170 1.643 -1.645 HN1 NH2 44 IVF H23 H23 H 0 1 N N N -1.590 -5.727 28.215 -6.016 3.280 -1.299 HN2 NH2 45 # # 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 IVF CG2 CB2 SING N N 1 IVF CH3 C1 SING N N 2 IVF CB2 CG1 SING N N 3 IVF CB2 CA2 SING N N 4 IVF N2 C1 SING N N 5 IVF N2 CA2 SING N N 6 IVF C1 O1 DOUB N N 7 IVF CA2 C2 SING N N 8 IVF C2 O2 DOUB N N 9 IVF C2 N SING N N 10 IVF N CA SING N N 11 IVF O C DOUB N N 12 IVF CA C SING N N 13 IVF CA CB SING N N 14 IVF CD2 CE2 DOUB Y N 15 IVF CD2 CG SING Y N 16 IVF CE2 CZ SING Y N 17 IVF C NXT SING N N 18 IVF CB CG SING N N 19 IVF CG CD1 DOUB Y N 20 IVF CZ CE1 DOUB Y N 21 IVF CE1 CD1 SING Y N 22 IVF CH3 H1 SING N N 23 IVF CH3 H2 SING N N 24 IVF N2 H4 SING N N 25 IVF CA2 H5 SING N N 26 IVF CB2 H6 SING N N 27 IVF CG1 H7 SING N N 28 IVF CG1 H8 SING N N 29 IVF CG1 H9 SING N N 30 IVF CG2 H10 SING N N 31 IVF CG2 H11 SING N N 32 IVF CG2 H12 SING N N 33 IVF N H13 SING N N 34 IVF CA H14 SING N N 35 IVF CB H15 SING N N 36 IVF CB H16 SING N N 37 IVF CD1 H17 SING N N 38 IVF CD2 H18 SING N N 39 IVF CE1 H19 SING N N 40 IVF CE2 H20 SING N N 41 IVF CZ H21 SING N N 42 IVF NXT H22 SING N N 43 IVF NXT H23 SING N N 44 IVF CH3 I1 SING N N 45 # # 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 IVF SMILES ACDLabs 12.01 "ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C" IVF InChI InChI 1.03 "InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1" IVF InChIKey InChI 1.03 IBXSBHDYMGMZJA-JSGCOSHPSA-N IVF SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=O" IVF SMILES CACTVS 3.370 "CC(C)[CH](NC(=O)CI)C(=O)N[CH](Cc1ccccc1)C(N)=O" IVF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)CI" IVF SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)CI" # # 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 IVF "SYSTEMATIC NAME" ACDLabs 12.01 "N-(iodoacetyl)-L-valyl-L-phenylalaninamide" IVF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-2-(2-iodanylethanoylamino)-3-methyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IVF "Create component" 2012-05-07 RCSB IVF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IVF _pdbx_chem_comp_synonyms.name iodoacetyl-valyl-phenylalanyl-amide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##