data_2LQ # _chem_comp.id 2LQ _chem_comp.name "4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 316.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2LQ _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 4PBT _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 2LQ O01 O1 O 0 1 N N N 74.785 44.226 -6.376 1.736 -1.372 0.342 O01 2LQ 1 2LQ C02 C1 C 0 1 N N N 73.685 44.336 -5.845 2.116 -0.246 0.101 C02 2LQ 2 2LQ C03 C2 C 0 1 N N R 72.945 45.685 -5.808 3.589 0.072 0.119 C03 2LQ 3 2LQ C04 C3 C 0 1 N N N 73.444 46.574 -7.048 4.372 -1.207 0.413 C04 2LQ 4 2LQ C05 C4 C 0 1 N N N 72.590 47.766 -7.770 5.193 -1.669 -0.811 C05 2LQ 5 2LQ C06 C5 C 0 1 N N N 71.714 48.802 -6.916 6.611 -1.044 -0.760 C06 2LQ 6 2LQ C07 C6 C 0 1 N N N 71.495 48.038 -5.740 6.237 0.408 -0.616 C07 2LQ 7 2LQ C08 C7 C 0 1 N N N 72.422 48.115 -4.811 6.083 0.952 0.513 C08 2LQ 8 2LQ C09 C8 C 0 1 N N N 72.267 47.252 -3.686 5.063 2.036 0.747 C09 2LQ 9 2LQ C10 C9 C 0 1 N N N 73.046 46.035 -4.250 3.857 1.161 1.180 C10 2LQ 10 2LQ N11 N1 N 0 1 N N N 72.956 43.274 -5.327 1.222 0.720 -0.189 N11 2LQ 11 2LQ C12 C10 C 0 1 Y N N 73.406 41.992 -5.016 -0.136 0.404 -0.307 C12 2LQ 12 2LQ C13 C11 C 0 1 Y N N 74.649 41.780 -4.421 -0.697 -0.570 0.509 C13 2LQ 13 2LQ C14 C12 C 0 1 Y N N 74.912 40.587 -3.756 -2.037 -0.880 0.391 C14 2LQ 14 2LQ C15 C13 C 0 1 Y N N 72.426 40.992 -4.902 -0.927 1.067 -1.236 C15 2LQ 15 2LQ C16 C14 C 0 1 Y N N 72.705 39.816 -4.235 -2.267 0.752 -1.349 C16 2LQ 16 2LQ C17 C15 C 0 1 Y N N 73.950 39.591 -3.651 -2.821 -0.222 -0.539 C17 2LQ 17 2LQ C18 C16 C 0 1 N N N 74.182 38.301 -2.953 -4.283 -0.563 -0.666 C18 2LQ 18 2LQ C19 C17 C 0 1 N N S 75.551 37.635 -3.154 -5.098 0.329 0.273 C19 2LQ 19 2LQ C20 C18 C 0 1 N N N 75.776 36.532 -2.023 -6.568 0.074 0.057 C20 2LQ 20 2LQ O21 O2 O 0 1 N N N 75.471 36.886 -0.857 -7.203 0.643 -0.979 O21 2LQ 21 2LQ O22 O3 O 0 1 N N N 76.236 35.426 -2.350 -7.175 -0.642 0.818 O22 2LQ 22 2LQ N23 N2 N 0 1 N N N 75.685 37.052 -4.482 -4.747 0.022 1.666 N23 2LQ 23 2LQ H031 H1 H 0 0 N N N 71.884 45.467 -6.001 3.883 0.450 -0.860 H031 2LQ 24 2LQ H042 H2 H 0 0 N N N 73.671 45.854 -7.848 5.049 -1.026 1.247 H042 2LQ 25 2LQ H041 H3 H 0 0 N N N 74.376 47.050 -6.708 3.672 -1.996 0.688 H041 2LQ 26 2LQ H051 H4 H 0 0 N N N 73.315 48.367 -8.339 5.275 -2.756 -0.802 H051 2LQ 27 2LQ H052 H5 H 0 0 N N N 71.896 47.273 -8.467 4.690 -1.352 -1.724 H052 2LQ 28 2LQ H062 H6 H 0 0 N N N 72.270 49.727 -6.703 7.172 -1.398 0.105 H062 2LQ 29 2LQ H061 H7 H 0 0 N N N 70.769 49.050 -7.422 7.159 -1.224 -1.686 H061 2LQ 30 2LQ H071 H8 H 0 0 N N N 70.614 47.426 -5.615 6.096 1.003 -1.507 H071 2LQ 31 2LQ H081 H9 H 0 0 N N N 73.256 48.795 -4.895 6.701 0.629 1.338 H081 2LQ 32 2LQ H092 H10 H 0 0 N N N 72.732 47.662 -2.777 5.374 2.710 1.545 H092 2LQ 33 2LQ H091 H11 H 0 0 N N N 71.212 47.015 -3.483 4.849 2.585 -0.170 H091 2LQ 34 2LQ H102 H12 H 0 0 N N N 72.696 45.149 -3.700 2.972 1.790 1.284 H102 2LQ 35 2LQ H101 H13 H 0 0 N N N 74.110 46.207 -4.029 4.078 0.688 2.137 H101 2LQ 36 2LQ H111 H14 H 0 0 N N N 71.987 43.451 -5.156 1.520 1.635 -0.316 H111 2LQ 37 2LQ H131 H15 H 0 0 N N N 75.410 42.544 -4.477 -0.085 -1.084 1.236 H131 2LQ 38 2LQ H141 H16 H 0 0 N N N 75.884 40.432 -3.312 -2.474 -1.637 1.025 H141 2LQ 39 2LQ H151 H17 H 0 0 N N N 71.450 41.144 -5.338 -0.495 1.828 -1.869 H151 2LQ 40 2LQ H161 H18 H 0 0 N N N 71.942 39.054 -4.164 -2.882 1.268 -2.072 H161 2LQ 41 2LQ H181 H19 H 0 0 N N N 74.055 38.480 -1.875 -4.607 -0.399 -1.694 H181 2LQ 42 2LQ H182 H20 H 0 0 N N N 73.415 37.593 -3.300 -4.437 -1.608 -0.399 H182 2LQ 43 2LQ H191 H21 H 0 0 N N N 76.326 38.404 -3.020 -4.876 1.375 0.064 H191 2LQ 44 2LQ H1 H22 H 0 1 N N N 75.646 36.174 -0.253 -8.145 0.450 -1.077 H1 2LQ 45 2LQ H232 H23 H 0 0 N N N 76.587 36.630 -4.572 -4.944 -0.943 1.884 H232 2LQ 46 2LQ H231 H24 H 0 0 N N N 74.978 36.358 -4.614 -3.781 0.246 1.853 H231 2LQ 47 # 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 2LQ C05 C04 SING N N 1 2LQ C05 C06 SING N N 2 2LQ C04 C03 SING N N 3 2LQ C06 C07 SING N N 4 2LQ O01 C02 DOUB N N 5 2LQ C02 C03 SING N N 6 2LQ C02 N11 SING N N 7 2LQ C03 C10 SING N N 8 2LQ C07 C08 DOUB N E 9 2LQ N11 C12 SING N N 10 2LQ C12 C15 DOUB Y N 11 2LQ C12 C13 SING Y N 12 2LQ C15 C16 SING Y N 13 2LQ C08 C09 SING N N 14 2LQ N23 C19 SING N N 15 2LQ C13 C14 DOUB Y N 16 2LQ C10 C09 SING N N 17 2LQ C16 C17 DOUB Y N 18 2LQ C14 C17 SING Y N 19 2LQ C17 C18 SING N N 20 2LQ C19 C18 SING N N 21 2LQ C19 C20 SING N N 22 2LQ O22 C20 DOUB N N 23 2LQ C20 O21 SING N N 24 2LQ C03 H031 SING N N 25 2LQ C04 H042 SING N N 26 2LQ C04 H041 SING N N 27 2LQ C05 H051 SING N N 28 2LQ C05 H052 SING N N 29 2LQ C06 H062 SING N N 30 2LQ C06 H061 SING N N 31 2LQ C07 H071 SING N N 32 2LQ C08 H081 SING N N 33 2LQ C09 H092 SING N N 34 2LQ C09 H091 SING N N 35 2LQ C10 H102 SING N N 36 2LQ C10 H101 SING N N 37 2LQ N11 H111 SING N N 38 2LQ C13 H131 SING N N 39 2LQ C14 H141 SING N N 40 2LQ C15 H151 SING N N 41 2LQ C16 H161 SING N N 42 2LQ C18 H181 SING N N 43 2LQ C18 H182 SING N N 44 2LQ C19 H191 SING N N 45 2LQ O21 H1 SING N N 46 2LQ N23 H232 SING N N 47 2LQ N23 H231 SING N N 48 # 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 2LQ SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2" 2LQ InChI InChI 1.03 "InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1" 2LQ InChIKey InChI 1.03 NTVNNTNXRKFWIK-BJEUKDNBSA-N 2LQ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)C(O)=O" 2LQ SMILES CACTVS 3.385 "N[CH](Cc1ccc(NC(=O)[CH]2CCCC=CCC2)cc1)C(O)=O" 2LQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C[C@@H](C(=O)O)N)NC(=O)[C@@H]2CCC/C=C/CC2" 2LQ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(C(=O)O)N)NC(=O)C2CCCC=CCC2" # 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 2LQ "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine" 2LQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-azanyl-3-[4-[[(1R,4E)-cyclooct-4-en-1-yl]carbonylamino]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 2LQ "Create component" 2014-04-15 RCSB 2LQ "Initial release" 2014-07-23 RCSB 2LQ "Modify descriptor" 2014-09-05 RCSB #