data_33L # _chem_comp.id 33L _chem_comp.name "N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 311.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33L _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 4QH6 _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 33L CD1 CD1 C 0 1 Y N N 4.692 29.307 26.621 1.273 -1.901 1.184 CD1 33L 1 33L CE1 CE1 C 0 1 Y N N 3.784 28.428 26.040 2.340 -2.748 0.946 CE1 33L 2 33L CZ CZ C 0 1 Y N N 3.209 27.410 26.784 2.199 -3.808 0.069 CZ 33L 3 33L CE2 CE2 C 0 1 Y N N 3.567 27.286 28.116 0.991 -4.021 -0.569 CE2 33L 4 33L CD2 CD2 C 0 1 Y N N 4.480 28.164 28.692 -0.075 -3.175 -0.330 CD2 33L 5 33L CG CG C 0 1 Y N N 5.061 29.189 27.954 0.066 -2.114 0.545 CG 33L 6 33L CB CB C 0 1 N N N 5.960 30.045 28.625 -1.099 -1.195 0.809 CB 33L 7 33L CA CA C 0 1 N N S 6.070 31.489 28.093 -1.069 -0.034 -0.187 CA 33L 8 33L C C C 0 1 N N N 6.743 31.542 26.722 -2.298 0.817 -0.004 C 33L 9 33L O O O 0 1 N N N 6.091 31.695 25.694 -2.187 1.988 0.292 O 33L 10 33L NAK NAK N 0 1 N N N 8.069 31.409 26.757 -3.522 0.278 -0.169 NAK 33L 11 33L CAL CAL C 0 1 N N N 8.864 31.428 25.536 -4.718 1.105 0.009 CAL 33L 12 33L CAM CAM C 0 1 N N N 9.887 30.301 25.620 -5.967 0.256 -0.235 CAM 33L 13 33L NAN NAN N 0 1 N N N 11.165 30.693 25.730 -7.166 1.086 -0.056 NAN 33L 14 33L N N N 0 1 N N N 4.713 32.039 28.106 0.127 0.779 0.046 N 33L 15 33L CAP CAP C 0 1 N N N 4.005 32.214 29.233 1.300 0.431 -0.521 CAP 33L 16 33L OAQ OAQ O 0 1 N N N 4.458 32.135 30.381 1.364 -0.557 -1.226 OAQ 33L 17 33L CAR CAR C 0 1 Y N N 2.753 32.749 28.993 2.507 1.251 -0.286 CAR 33L 18 33L CAS CAS C 0 1 Y N N 2.581 33.606 27.912 2.437 2.383 0.528 CAS 33L 19 33L CAT CAT C 0 1 Y N N 1.328 34.158 27.662 3.568 3.144 0.744 CAT 33L 20 33L CAU CAU C 0 1 Y N N 0.260 33.852 28.499 4.768 2.788 0.156 CAU 33L 21 33L CAV CAV C 0 1 Y N N 0.439 33.000 29.584 4.844 1.667 -0.652 CAV 33L 22 33L CAW CAW C 0 1 Y N N 1.695 32.463 29.847 3.722 0.894 -0.871 CAW 33L 23 33L H1 H1 H 0 1 N N N 5.119 30.098 26.022 1.382 -1.076 1.872 H1 33L 24 33L H2 H2 H 0 1 N N N 3.524 28.540 24.998 3.283 -2.581 1.444 H2 33L 25 33L H3 H3 H 0 1 N N N 2.499 26.730 26.336 3.032 -4.469 -0.117 H3 33L 26 33L H4 H4 H 0 1 N N N 3.133 26.499 28.715 0.881 -4.849 -1.254 H4 33L 27 33L H5 H5 H 0 1 N N N 4.743 28.047 29.733 -1.019 -3.342 -0.828 H5 33L 28 33L H6 H6 H 0 1 N N N 5.645 30.101 29.677 -2.031 -1.748 0.695 H6 33L 29 33L H7 H7 H 0 1 N N N 6.960 29.591 28.565 -1.030 -0.804 1.825 H7 33L 30 33L H8 H8 H 0 1 N N N 6.691 32.061 28.798 -1.048 -0.429 -1.203 H8 33L 31 33L H9 H9 H 0 1 N N N 8.527 31.294 27.638 -3.612 -0.659 -0.406 H9 33L 32 33L H10 H10 H 0 1 N N N 9.381 32.395 25.442 -4.739 1.500 1.025 H10 33L 33 33L H11 H11 H 0 1 N N N 8.212 31.275 24.664 -4.696 1.932 -0.701 H11 33L 34 33L H12 H12 H 0 1 N N N 9.643 29.686 26.499 -5.946 -0.138 -1.251 H12 33L 35 33L H13 H13 H 0 1 N N N 9.796 29.691 24.709 -5.989 -0.570 0.475 H13 33L 36 33L H14 H14 H 0 1 N N N 11.758 29.889 25.778 -7.139 1.895 -0.658 H14 33L 37 33L H15 H15 H 0 1 N N N 11.414 31.244 24.933 -8.005 0.548 -0.211 H15 33L 38 33L H17 H17 H 0 1 N N N 4.294 32.296 27.235 0.076 1.567 0.609 H17 33L 39 33L H18 H18 H 0 1 N N N 3.416 33.842 27.269 1.501 2.663 0.987 H18 33L 40 33L H19 H19 H 0 1 N N N 1.186 34.821 26.822 3.515 4.020 1.373 H19 33L 41 33L H20 H20 H 0 1 N N N -0.713 34.278 28.306 5.650 3.387 0.327 H20 33L 42 33L H21 H21 H 0 1 N N N -0.397 32.755 30.222 5.784 1.395 -1.109 H21 33L 43 33L H22 H22 H 0 1 N N N 1.847 31.829 30.708 3.784 0.017 -1.498 H22 33L 44 # # 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 33L CAL CAM SING N N 1 33L CAL NAK SING N N 2 33L CAM NAN SING N N 3 33L O C DOUB N N 4 33L CE1 CD1 DOUB Y N 5 33L CE1 CZ SING Y N 6 33L CD1 CG SING Y N 7 33L C NAK SING N N 8 33L C CA SING N N 9 33L CZ CE2 DOUB Y N 10 33L CAT CAS DOUB Y N 11 33L CAT CAU SING Y N 12 33L CAS CAR SING Y N 13 33L CG CB SING N N 14 33L CG CD2 DOUB Y N 15 33L CA N SING N N 16 33L CA CB SING N N 17 33L N CAP SING N N 18 33L CE2 CD2 SING Y N 19 33L CAU CAV DOUB Y N 20 33L CAR CAP SING N N 21 33L CAR CAW DOUB Y N 22 33L CAP OAQ DOUB N N 23 33L CAV CAW SING Y N 24 33L CD1 H1 SING N N 25 33L CE1 H2 SING N N 26 33L CZ H3 SING N N 27 33L CE2 H4 SING N N 28 33L CD2 H5 SING N N 29 33L CB H6 SING N N 30 33L CB H7 SING N N 31 33L CA H8 SING N N 32 33L NAK H9 SING N N 33 33L CAL H10 SING N N 34 33L CAL H11 SING N N 35 33L CAM H12 SING N N 36 33L CAM H13 SING N N 37 33L NAN H14 SING N N 38 33L NAN H15 SING N N 39 33L N H17 SING N N 40 33L CAS H18 SING N N 41 33L CAT H19 SING N N 42 33L CAU H20 SING N N 43 33L CAV H21 SING N N 44 33L CAW H22 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 33L SMILES ACDLabs 12.01 "O=C(NCCN)C(NC(=O)c1ccccc1)Cc2ccccc2" 33L InChI InChI 1.03 "InChI=1S/C18H21N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1" 33L InChIKey InChI 1.03 WNPRWIUDHVJPCD-INIZCTEOSA-N 33L SMILES_CANONICAL CACTVS 3.385 "NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2" 33L SMILES CACTVS 3.385 "NCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccccc2" 33L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H](C(=O)NCCN)NC(=O)c2ccccc2" 33L SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)NCCN)NC(=O)c2ccccc2" # # 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 33L "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide" 33L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-(2-azanylethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 33L "Create component" 2014-06-10 RCSB 33L "Initial release" 2015-08-05 RCSB 33L "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 33L _pdbx_chem_comp_synonyms.name "Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##