data_9UC # _chem_comp.id 9UC _chem_comp.name "N6-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H19 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2019-04-12 _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 325.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UC _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 6AAZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9UC C15 C1 C 0 1 Y N N 196.440 30.886 76.014 3.909 -0.868 0.128 C15 9UC 1 9UC C17 C2 C 0 1 Y N N 196.250 33.281 76.274 5.694 0.353 1.155 C17 9UC 2 9UC C22 C3 C 0 1 Y N N 196.412 32.310 74.070 5.683 0.017 -1.215 C22 9UC 3 9UC C C4 C 0 1 N N N 188.914 33.029 81.380 -8.078 1.100 0.051 C 9UC 4 9UC CA C5 C 0 1 N N S 190.306 32.723 81.987 -7.055 -0.006 0.074 CA 9UC 5 9UC CB C6 C 0 1 N N N 190.819 31.331 81.571 -5.651 0.595 -0.018 CB 9UC 6 9UC CG C7 C 0 1 N N N 190.908 31.220 80.042 -4.610 -0.516 0.131 CG 9UC 7 9UC CD C8 C 0 1 N N N 191.973 30.236 79.561 -3.206 0.086 0.038 CD 9UC 8 9UC CE C9 C 0 1 N N N 192.279 30.443 78.070 -2.164 -1.026 0.187 CE 9UC 9 9UC C11 C10 C 0 1 N N N 194.613 29.468 78.076 0.262 -1.246 0.203 C11 9UC 10 9UC C14 C11 C 0 1 N N N 196.511 29.518 76.620 2.617 -1.634 0.243 C14 9UC 11 9UC C16 C12 C 0 1 Y N N 196.323 32.008 76.837 4.509 -0.350 1.261 C16 9UC 12 9UC C18 C13 C 0 1 Y N N 196.299 33.428 74.890 6.280 0.539 -0.083 C18 9UC 13 9UC C23 C14 C 0 1 Y N N 196.482 31.039 74.630 4.497 -0.686 -1.110 C23 9UC 14 9UC N N1 N 0 1 N N N 190.298 32.813 83.458 -7.279 -0.904 -1.066 N 9UC 15 9UC NZ N2 N 0 1 N N N 193.730 30.625 77.901 -0.820 -0.450 0.098 NZ 9UC 16 9UC N19 N3 N 1 1 N N N 196.221 34.765 74.300 7.549 1.292 -0.196 N19 9UC 17 9UC O O1 O 0 1 N N N 188.537 32.546 80.158 -8.663 1.361 -0.973 O 9UC 18 9UC OXT O2 O 0 1 N N N 188.015 33.803 82.041 -8.339 1.797 1.169 OXT 9UC 19 9UC O12 O3 O 0 1 N N N 194.139 28.357 78.298 0.123 -2.441 0.370 O12 9UC 20 9UC O13 O4 O 0 1 N N N 196.033 29.634 77.967 1.497 -0.717 0.121 O13 9UC 21 9UC O20 O5 O -1 1 N N N 196.136 35.745 75.027 8.068 1.451 -1.286 O20 9UC 22 9UC O21 O6 O 0 1 N N N 196.227 34.888 73.085 8.075 1.752 0.802 O21 9UC 23 9UC H17 H1 H 0 1 N N N 196.156 34.150 76.909 6.163 0.757 2.040 H17 9UC 24 9UC H22 H2 H 0 1 N N N 196.445 32.429 72.997 6.143 0.158 -2.182 H22 9UC 25 9UC HA H3 H 0 1 N N N 191.011 33.470 81.595 -7.149 -0.568 1.003 HA 9UC 26 9UC HB2 H4 H 0 1 N N N 190.128 30.564 81.949 -5.528 1.082 -0.985 HB2 9UC 27 9UC HB3 H5 H 0 1 N N N 191.818 31.170 82.003 -5.517 1.328 0.777 HB3 9UC 28 9UC HG2 H6 H 0 1 N N N 191.144 32.214 79.634 -4.734 -1.003 1.098 HG2 9UC 29 9UC HG3 H7 H 0 1 N N N 189.931 30.889 79.660 -4.744 -1.249 -0.665 HG3 9UC 30 9UC HD2 H8 H 0 1 N N N 191.610 29.209 79.715 -3.082 0.572 -0.929 HD2 9UC 31 9UC HD3 H9 H 0 1 N N N 192.894 30.390 80.142 -3.071 0.818 0.834 HD3 9UC 32 9UC HE2 H10 H 0 1 N N N 191.750 31.336 77.705 -2.288 -1.512 1.154 HE2 9UC 33 9UC HE3 H11 H 0 1 N N N 191.949 29.562 77.500 -2.299 -1.758 -0.609 HE3 9UC 34 9UC H14 H12 H 0 1 N N N 195.878 28.820 76.053 2.564 -2.379 -0.552 H14 9UC 35 9UC H15 H13 H 0 1 N N N 197.550 29.156 76.617 2.575 -2.133 1.211 H15 9UC 36 9UC H16 H14 H 0 1 N N N 196.289 31.889 77.910 4.051 -0.496 2.228 H16 9UC 37 9UC H23 H15 H 0 1 N N N 196.569 30.171 73.993 4.031 -1.094 -1.995 H23 9UC 38 9UC H H16 H 0 1 N N N 191.212 32.609 83.810 -7.198 -0.406 -1.940 H 9UC 39 9UC H2 H17 H 0 1 N Y N 190.033 33.737 83.734 -6.647 -1.690 -1.037 H2 9UC 40 9UC HZ H19 H 0 1 N N N 194.107 31.522 77.671 -0.709 0.504 -0.036 HZ 9UC 41 9UC HXT H20 H 0 1 N Y N 187.226 33.889 81.519 -9.003 2.497 1.105 HXT 9UC 42 # # 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 9UC O21 N19 DOUB N N 1 9UC C22 C23 DOUB Y N 2 9UC C22 C18 SING Y N 3 9UC N19 C18 SING N N 4 9UC N19 O20 SING N N 5 9UC C23 C15 SING Y N 6 9UC C18 C17 DOUB Y N 7 9UC C15 C14 SING N N 8 9UC C15 C16 DOUB Y N 9 9UC C17 C16 SING Y N 10 9UC C14 O13 SING N N 11 9UC NZ CE SING N N 12 9UC NZ C11 SING N N 13 9UC O13 C11 SING N N 14 9UC CE CD SING N N 15 9UC C11 O12 DOUB N N 16 9UC CD CG SING N N 17 9UC CG CB SING N N 18 9UC O C DOUB N N 19 9UC C CA SING N N 20 9UC C OXT SING N N 21 9UC CB CA SING N N 22 9UC CA N SING N N 23 9UC C17 H17 SING N N 24 9UC C22 H22 SING N N 25 9UC CA HA SING N N 26 9UC CB HB2 SING N N 27 9UC CB HB3 SING N N 28 9UC CG HG2 SING N N 29 9UC CG HG3 SING N N 30 9UC CD HD2 SING N N 31 9UC CD HD3 SING N N 32 9UC CE HE2 SING N N 33 9UC CE HE3 SING N N 34 9UC C14 H14 SING N N 35 9UC C14 H15 SING N N 36 9UC C16 H16 SING N N 37 9UC C23 H23 SING N N 38 9UC N H SING N N 39 9UC N H2 SING N N 40 9UC NZ HZ SING N N 41 9UC OXT HXT SING N N 42 # # 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 9UC SMILES ACDLabs 12.01 "c1(COC(=O)NCCCCC(C(O)=O)N)ccc(cc1)[N+]([O-])=O" 9UC InChI InChI 1.03 "InChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)/t12-/m0/s1" 9UC InChIKey InChI 1.03 XMTCOKGMBIHVBJ-LBPRGKRZSA-N 9UC SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O" 9UC SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O" 9UC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COC(=O)NCCCC[C@@H](C(=O)O)N)[N+](=O)[O-]" 9UC SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)[N+](=O)[O-]" # # 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 9UC "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine" 9UC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]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 9UC "Create component" 2018-08-01 PDBJ 9UC "Initial release" 2019-04-17 RCSB ##