data_IAM # _chem_comp.id IAM _chem_comp.name "4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-19 _chem_comp.pdbx_modified_date 2023-11-03 _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 236.310 _chem_comp.one_letter_code A _chem_comp.three_letter_code IAM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XXZ _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 IAM N N N 0 1 N N N Y Y N 3.256 5.043 1.497 -0.144 -1.789 0.316 N IAM 1 IAM CA CA C 0 1 N N S Y N N 2.363 5.819 0.653 1.036 -2.137 1.066 CA IAM 2 IAM CB CB C 0 1 N N N N N N 2.353 5.149 -0.722 1.484 -0.975 1.962 CB IAM 3 IAM CG CG C 0 1 Y N N N N N 1.230 5.633 -1.641 2.940 -1.060 2.353 CG IAM 4 IAM CD1 CD1 C 0 1 Y N N N N N 0.812 4.851 -2.673 3.295 -1.737 3.508 CD1 IAM 5 IAM CE1 CE1 C 0 1 Y N N N N N -0.231 5.300 -3.527 4.640 -1.816 3.869 CE1 IAM 6 IAM CZ CZ C 0 1 Y N N N N N -0.810 6.511 -3.313 5.612 -1.215 3.070 CZ IAM 7 IAM CE2 CE2 C 0 1 Y N N N N N -0.394 7.293 -2.280 5.240 -0.536 1.909 CE2 IAM 8 IAM CD2 CD2 C 0 1 Y N N N N N 0.650 6.843 -1.426 3.895 -0.458 1.549 CD2 IAM 9 IAM CT CT C 0 1 N N N N N N -1.941 6.997 -4.237 7.051 -1.300 3.455 CT IAM 10 IAM NH NH N 0 1 N N N N N N -1.357 7.655 -5.425 7.700 -2.459 2.897 NH IAM 11 IAM CI CI C 0 1 N N N N N N -1.751 9.037 -5.774 9.105 -2.531 3.294 CI IAM 12 IAM CK1 CK1 C 0 1 N N N N N N -0.707 9.642 -6.732 9.835 -1.302 2.772 CK1 IAM 13 IAM CK2 CK2 C 0 1 N N N N N N -1.829 9.887 -4.495 9.706 -3.818 2.748 CK2 IAM 14 IAM C C C 0 1 N N N Y N Y 0.941 5.823 1.216 0.803 -3.383 1.908 C IAM 15 IAM O O O 0 1 N N N Y N Y 0.522 6.790 1.849 -0.276 -3.645 2.428 O IAM 16 IAM OXT OXT O 0 1 N Y N Y N Y ? ? ? 1.882 -4.192 2.036 OXT IAM 17 IAM H2 HN2 H 0 1 N Y N Y Y N 2.727 4.719 2.281 -0.247 -2.138 -0.622 HN2 IAM 18 IAM H H H 0 1 N N N Y Y N 4.046 5.544 1.850 -0.738 -1.051 0.655 H IAM 19 IAM HA HA H 0 1 N N N Y N N 2.745 6.839 0.632 1.804 -2.390 0.327 HA IAM 20 IAM HB HB H 0 1 N N N N N N 2.261 4.072 -0.590 1.324 -0.015 1.454 HB IAM 21 IAM HB1 HB1 H 0 1 N N N N N N 3.310 5.330 -1.210 0.860 -0.931 2.865 HB1 IAM 22 IAM HD1 HD1 H 0 1 N N N N N N 1.278 3.881 -2.845 2.544 -2.209 4.137 HD1 IAM 23 IAM HE1 HE1 H 0 1 N N N N N N -0.567 4.674 -4.354 4.921 -2.346 4.775 HE1 IAM 24 IAM HE2 HE2 H 0 1 N N N N N N -0.860 8.262 -2.107 5.991 -0.066 1.281 HE2 IAM 25 IAM HD2 HD2 H 0 1 N N N N N N 0.985 7.469 -0.600 3.614 0.073 0.643 HD2 IAM 26 IAM HT1 HT1 H 0 1 N N N N N N -2.560 7.694 -3.708 7.605 -0.414 3.114 HT1 IAM 27 IAM HT2 HT2 H 0 1 N N N N N N -2.534 6.160 -4.548 7.173 -1.349 4.546 HT2 IAM 28 IAM HH HH H 0 1 N N N N N N -0.673 7.150 -6.008 7.653 -2.429 1.873 HH IAM 29 IAM HI HI H 0 1 N N N N N N -2.708 9.024 -6.254 9.147 -2.545 4.389 HI IAM 30 IAM HK11 HK11 H 0 0 N N N N N N 0.250 9.655 -6.253 10.889 -1.319 3.069 HK11 IAM 31 IAM HK12 HK12 H 0 0 N N N N N N -0.653 9.050 -7.621 9.789 -1.244 1.679 HK12 IAM 32 IAM HK13 HK13 H 0 0 N N N N N N -0.993 10.642 -6.986 9.385 -0.385 3.169 HK13 IAM 33 IAM HK21 HK21 H 0 0 N N N N N N -2.554 9.467 -3.831 9.164 -4.691 3.127 HK21 IAM 34 IAM HK22 HK22 H 0 0 N N N N N N -0.874 9.901 -4.015 10.756 -3.915 3.045 HK22 IAM 35 IAM HK23 HK23 H 0 0 N N N N N N -2.115 10.888 -4.747 9.657 -3.849 1.654 HK23 IAM 36 IAM HXT HXT H 0 1 N Y N Y N Y -0.883 0.003 0.350 1.731 -4.998 2.574 HXT IAM 37 # 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 IAM N CA SING N N 1 IAM N H2 SING N N 2 IAM N H SING N N 3 IAM CA CB SING N N 4 IAM CA C SING N N 5 IAM CA HA SING N N 6 IAM CB CG SING N N 7 IAM CB HB SING N N 8 IAM CB HB1 SING N N 9 IAM CG CD1 DOUB Y N 10 IAM CG CD2 SING Y N 11 IAM CD1 CE1 SING Y N 12 IAM CD1 HD1 SING N N 13 IAM CE1 CZ DOUB Y N 14 IAM CE1 HE1 SING N N 15 IAM CZ CE2 SING Y N 16 IAM CZ CT SING N N 17 IAM CE2 CD2 DOUB Y N 18 IAM CE2 HE2 SING N N 19 IAM CD2 HD2 SING N N 20 IAM CT NH SING N N 21 IAM CT HT1 SING N N 22 IAM CT HT2 SING N N 23 IAM NH CI SING N N 24 IAM NH HH SING N N 25 IAM CI CK1 SING N N 26 IAM CI CK2 SING N N 27 IAM CI HI SING N N 28 IAM CK1 HK11 SING N N 29 IAM CK1 HK12 SING N N 30 IAM CK1 HK13 SING N N 31 IAM CK2 HK21 SING N N 32 IAM CK2 HK22 SING N N 33 IAM CK2 HK23 SING N N 34 IAM C O DOUB N N 35 IAM C OXT SING N N 36 IAM OXT HXT SING N N 37 # 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 IAM SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccc(cc1)CNC(C)C" IAM SMILES_CANONICAL CACTVS 3.341 "CC(C)NCc1ccc(C[C@H](N)C(O)=O)cc1" IAM SMILES CACTVS 3.341 "CC(C)NCc1ccc(C[CH](N)C(O)=O)cc1" IAM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)NCc1ccc(cc1)C[C@@H](C(=O)O)N" IAM SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)NCc1ccc(cc1)CC(C(=O)O)N" IAM InChI InChI 1.03 "InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1" IAM InChIKey InChI 1.03 RXWNCPQKMXQDHN-LBPRGKRZSA-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 IAM "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[(1-methylethyl)amino]methyl}-L-phenylalanine" IAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]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 IAM "Create component" 2004-11-19 RCSB IAM "Modify descriptor" 2011-06-04 RCSB IAM "Modify backbone" 2023-11-03 PDBE #