data_3ZL # _chem_comp.id 3ZL _chem_comp.name "N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-15 _chem_comp.pdbx_modified_date 2015-01-09 _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 241.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZL _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 4WY0 _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 3ZL C1 C1 C 0 1 N N N -43.499 -48.074 -55.182 -2.813 1.690 0.250 C1 3ZL 1 3ZL C2 C2 C 0 1 N N N -43.285 -48.507 -53.927 -4.056 1.160 0.245 C2 3ZL 2 3ZL C3 C3 C 0 1 N N N -42.081 -49.155 -53.355 -4.234 -0.221 0.004 C3 3ZL 3 3ZL C4 C4 C 0 1 N N N -42.043 -49.565 -51.946 -5.596 -0.778 -0.131 C4 3ZL 4 3ZL C5 C5 C 0 1 N N N -42.889 -49.125 -51.028 -6.659 0.024 -0.024 C5 3ZL 5 3ZL N14 N1 N 0 1 N N N -41.053 -50.497 -51.547 -5.772 -2.144 -0.370 N14 3ZL 6 3ZL N N2 N 0 1 N N N -41.121 -50.198 -61.823 4.754 1.313 -0.945 N 3ZL 7 3ZL CA C6 C 0 1 N N S -41.829 -48.930 -61.696 4.507 0.370 0.154 CA 3ZL 8 3ZL CB C7 C 0 1 N N N -41.203 -48.123 -60.544 3.098 -0.212 0.020 CB 3ZL 9 3ZL CG C8 C 0 1 N N N -41.538 -48.740 -59.178 2.066 0.902 0.203 CG 3ZL 10 3ZL CD C9 C 0 1 N N N -40.947 -47.995 -57.978 0.658 0.320 0.069 CD 3ZL 11 3ZL CE C10 C 0 1 N N N -41.407 -48.553 -56.615 -0.375 1.435 0.252 CE 3ZL 12 3ZL NZ N3 N 0 1 N N N -42.758 -48.082 -56.313 -1.723 0.877 0.123 NZ 3ZL 13 3ZL C C11 C 0 1 N N N -41.853 -48.135 -62.983 5.519 -0.745 0.097 C 3ZL 14 3ZL O O1 O 0 1 N N N -40.880 -48.155 -63.746 6.114 -0.969 -0.931 O 3ZL 15 3ZL O13 O2 O 0 1 N N N -41.098 -49.387 -54.026 -3.265 -0.952 -0.093 O13 3ZL 16 3ZL O1 O3 O 0 1 N Y N -42.979 -47.458 -63.247 5.759 -1.490 1.187 O1 3ZL 17 3ZL H1 H1 H 0 1 N N N -44.471 -47.623 -55.315 -2.682 2.758 0.350 H1 3ZL 18 3ZL H2 H2 H 0 1 N N N -44.105 -48.362 -53.240 -4.914 1.791 0.426 H2 3ZL 19 3ZL H4 H4 H 0 1 N N N -42.812 -49.477 -50.010 -7.654 -0.383 -0.123 H4 3ZL 20 3ZL H5 H5 H 0 1 N N N -43.656 -48.414 -51.297 -6.523 1.079 0.160 H5 3ZL 21 3ZL H6 H6 H 0 1 N N N -41.145 -50.683 -50.569 -5.000 -2.726 -0.447 H6 3ZL 22 3ZL H7 H7 H 0 1 N N N -41.170 -51.347 -52.060 -6.666 -2.509 -0.458 H7 3ZL 23 3ZL H8 H8 H 0 1 N N N -41.137 -50.678 -60.946 4.678 0.853 -1.840 H8 3ZL 24 3ZL H9 H9 H 0 1 N N N -41.567 -50.760 -62.519 4.129 2.103 -0.891 H9 3ZL 25 3ZL H11 H11 H 0 1 N N N -42.872 -49.143 -61.417 4.595 0.892 1.107 H11 3ZL 26 3ZL H12 H12 H 0 1 N N N -40.110 -48.107 -60.671 2.981 -0.657 -0.968 H12 3ZL 27 3ZL H13 H13 H 0 1 N N N -41.591 -47.094 -60.576 2.947 -0.976 0.782 H13 3ZL 28 3ZL H14 H14 H 0 1 N N N -42.632 -48.754 -59.067 2.183 1.347 1.191 H14 3ZL 29 3ZL H15 H15 H 0 1 N N N -41.155 -49.771 -59.164 2.218 1.667 -0.559 H15 3ZL 30 3ZL H16 H16 H 0 1 N N N -39.851 -48.066 -58.030 0.541 -0.124 -0.920 H16 3ZL 31 3ZL H17 H17 H 0 1 N N N -41.249 -46.939 -58.041 0.506 -0.444 0.831 H17 3ZL 32 3ZL H18 H18 H 0 1 N N N -41.404 -49.652 -56.652 -0.258 1.879 1.240 H18 3ZL 33 3ZL H19 H19 H 0 1 N N N -40.717 -48.210 -55.829 -0.223 2.199 -0.511 H19 3ZL 34 3ZL H20 H20 H 0 1 N N N -42.731 -47.118 -56.578 -1.842 -0.069 -0.052 H20 3ZL 35 3ZL H21 H21 H 0 1 N Y N -42.896 -47.019 -64.085 6.417 -2.194 1.102 H21 3ZL 36 # 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 3ZL O C DOUB N N 1 3ZL C CA SING N N 2 3ZL N CA SING N N 3 3ZL CA CB SING N N 4 3ZL CB CG SING N N 5 3ZL CG CD SING N N 6 3ZL CD CE SING N N 7 3ZL CE NZ SING N N 8 3ZL NZ C1 SING N N 9 3ZL C1 C2 DOUB N Z 10 3ZL O13 C3 DOUB N N 11 3ZL C2 C3 SING N N 12 3ZL C3 C4 SING N N 13 3ZL C4 N14 SING N N 14 3ZL C4 C5 DOUB N N 15 3ZL C O1 SING N N 16 3ZL C1 H1 SING N N 17 3ZL C2 H2 SING N N 18 3ZL C5 H4 SING N N 19 3ZL C5 H5 SING N N 20 3ZL N14 H6 SING N N 21 3ZL N14 H7 SING N N 22 3ZL N H8 SING N N 23 3ZL N H9 SING N N 24 3ZL CA H11 SING N N 25 3ZL CB H12 SING N N 26 3ZL CB H13 SING N N 27 3ZL CG H14 SING N N 28 3ZL CG H15 SING N N 29 3ZL CD H16 SING N N 30 3ZL CD H17 SING N N 31 3ZL CE H18 SING N N 32 3ZL CE H19 SING N N 33 3ZL NZ H20 SING N N 34 3ZL O1 H21 SING N N 35 # 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 3ZL SMILES ACDLabs 12.01 "O=C(O)C(N)CCCCN/C=C\C(=O)C(=C)/N" 3ZL InChI InChI 1.03 "InChI=1S/C11H19N3O3/c1-8(12)10(15)5-7-14-6-3-2-4-9(13)11(16)17/h5,7,9,14H,1-4,6,12-13H2,(H,16,17)/b7-5-/t9-/m0/s1" 3ZL InChIKey InChI 1.03 HDSUFAZLYUUHFR-PGBBXKAQSA-N 3ZL SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCN\C=C/C(=O)C(N)=C)C(O)=O" 3ZL SMILES CACTVS 3.385 "N[CH](CCCCNC=CC(=O)C(N)=C)C(O)=O" 3ZL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=C(C(=O)/C=C\NCCCC[C@@H](C(=O)O)N)N" 3ZL SMILES "OpenEye OEToolkits" 1.9.2 "C=C(C(=O)C=CNCCCCC(C(=O)O)N)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 3ZL "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine" 3ZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-6-[[(1Z)-4-azanyl-3-oxidanylidene-penta-1,4-dienyl]amino]hexanoic 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 3ZL "Create component" 2014-12-15 RCSB 3ZL "Initial release" 2015-01-14 RCSB #