data_CCL # _chem_comp.id CCL _chem_comp.name "N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H22 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 258.314 _chem_comp.one_letter_code K _chem_comp.three_letter_code CCL _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 ? _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 CCL CAK CAK C 0 1 N N N 8.603 50.543 31.352 5.783 0.154 -1.255 CAK CCL 1 CCL CAG CAG C 0 1 N N N 8.695 51.876 32.108 6.929 -0.717 -0.699 CAG CCL 2 CCL CAH CAH C 0 1 N N N 7.287 52.192 32.602 6.848 -0.518 0.835 CAH CCL 3 CCL CAL CAL C 0 1 N N N 6.363 51.536 31.586 5.321 -0.465 1.092 CAL CCL 4 CCL CAR CAR C 0 1 N N N 7.113 50.269 31.124 4.761 0.314 -0.116 CAR CCL 5 CCL OAN OAN O 0 1 N N N 6.779 49.116 31.935 3.480 -0.242 -0.516 OAN CCL 6 CCL CAP CAP C 0 1 N N N 6.782 47.958 31.185 2.378 0.317 0.018 CAP CCL 7 CCL OAC OAC O 0 1 N N N 7.251 47.961 30.041 2.483 1.245 0.796 OAC CCL 8 CCL NAM NAM N 0 1 N N N 6.259 46.878 31.751 1.158 -0.151 -0.311 NAM CCL 9 CCL CAI CAI C 0 1 N N N 6.189 45.565 31.099 -0.041 0.458 0.270 CAI CCL 10 CCL CAE CAE C 0 1 N N N 7.497 44.833 31.414 -1.285 -0.255 -0.265 CAE CCL 11 CCL CAF CAF C 0 1 N N N 7.472 44.209 32.807 -2.538 0.380 0.342 CAF CCL 12 CCL CB CB C 0 1 N N N 8.873 43.743 33.257 -3.781 -0.333 -0.193 CB CCL 13 CCL CA CA C 0 1 N N R 9.096 43.913 34.782 -5.034 0.303 0.414 CA CCL 14 CCL C C C 0 1 N N N 7.991 43.240 35.625 -6.251 -0.476 -0.015 C CCL 15 CCL OXT OXT O 0 1 N Y N 7.314 42.323 35.100 -6.570 -1.620 0.609 OXT CCL 16 CCL O O O 0 1 N N N 7.849 43.664 36.797 -6.939 -0.070 -0.922 O CCL 17 CCL N N N 0 1 N N N 9.161 45.345 35.138 -5.152 1.692 -0.051 N CCL 18 CCL HAK1 HAK1 H 0 0 N N N 9.056 49.734 31.944 6.166 1.130 -1.553 HAK1 CCL 19 CCL HAK2 HAK2 H 0 0 N N N 9.146 50.593 30.397 5.318 -0.341 -2.108 HAK2 CCL 20 CCL HAG1 HAG1 H 0 0 N N N 9.390 51.790 32.956 6.772 -1.764 -0.957 HAG1 CCL 21 CCL HAG2 HAG2 H 0 0 N N N 9.075 52.676 31.456 7.890 -0.370 -1.079 HAG2 CCL 22 CCL HAH1 HAH1 H 0 0 N N N 7.120 51.783 33.610 7.299 -1.361 1.358 HAH1 CCL 23 CCL HAH2 HAH2 H 0 0 N N N 7.110 53.275 32.683 7.322 0.419 1.128 HAH2 CCL 24 CCL HAL1 HAL1 H 0 0 N N N 5.396 51.277 32.042 4.905 -1.472 1.123 HAL1 CCL 25 CCL HAL2 HAL2 H 0 0 N N N 6.133 52.207 30.745 5.109 0.066 2.020 HAL2 CCL 26 CCL HAR HAR H 0 1 N N N 6.847 50.057 30.078 4.648 1.367 0.139 HAR CCL 27 CCL HNAM HNAM H 0 0 N N N 5.891 46.964 32.677 1.074 -0.891 -0.932 HNAM CCL 28 CCL HAI1 HAI1 H 0 0 N N N 5.331 44.994 31.484 -0.007 0.364 1.355 HAI1 CCL 29 CCL HAI2 HAI2 H 0 0 N N N 6.057 45.676 30.013 -0.082 1.512 -0.003 HAI2 CCL 30 CCL HAE1 HAE1 H 0 0 N N N 7.643 44.035 30.672 -1.319 -0.162 -1.350 HAE1 CCL 31 CCL HAE2 HAE2 H 0 0 N N N 8.318 45.564 31.379 -1.245 -1.310 0.008 HAE2 CCL 32 CCL HAF1 HAF1 H 0 0 N N N 7.105 44.960 33.522 -2.503 0.287 1.427 HAF1 CCL 33 CCL HAF2 HAF2 H 0 0 N N N 6.814 43.328 32.775 -2.578 1.435 0.069 HAF2 CCL 34 CCL HB1 HB1 H 0 1 N N N 8.983 42.678 33.006 -3.816 -0.239 -1.278 HB1 CCL 35 CCL HB2 HB2 H 0 1 N N N 9.616 44.366 32.738 -3.741 -1.387 0.080 HB2 CCL 36 CCL HA HA H 0 1 N N N 10.050 43.417 35.012 -4.958 0.289 1.501 HA CCL 37 CCL HXT HXT H 0 1 N Y N 6.678 42.000 35.727 -7.359 -2.084 0.299 HXT CCL 38 CCL HN1 HN1 H 0 1 N N N 9.176 45.441 36.133 -4.380 2.250 0.279 HN1 CCL 39 CCL HN2 HN2 H 0 1 N N N 9.991 45.747 34.752 -5.224 1.731 -1.057 HN2 CCL 40 # 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 CCL CAK CAR SING N N 1 CCL CAK CAG SING N N 2 CCL CAK HAK1 SING N N 3 CCL CAK HAK2 SING N N 4 CCL CAG CAH SING N N 5 CCL CAG HAG1 SING N N 6 CCL CAG HAG2 SING N N 7 CCL CAH CAL SING N N 8 CCL CAH HAH1 SING N N 9 CCL CAH HAH2 SING N N 10 CCL CAL CAR SING N N 11 CCL CAL HAL1 SING N N 12 CCL CAL HAL2 SING N N 13 CCL CAR OAN SING N N 14 CCL CAR HAR SING N N 15 CCL OAN CAP SING N N 16 CCL CAP OAC DOUB N N 17 CCL CAP NAM SING N N 18 CCL NAM CAI SING N N 19 CCL NAM HNAM SING N N 20 CCL CAI CAE SING N N 21 CCL CAI HAI1 SING N N 22 CCL CAI HAI2 SING N N 23 CCL CAE CAF SING N N 24 CCL CAE HAE1 SING N N 25 CCL CAE HAE2 SING N N 26 CCL CAF CB SING N N 27 CCL CAF HAF1 SING N N 28 CCL CAF HAF2 SING N N 29 CCL CB CA SING N N 30 CCL CB HB1 SING N N 31 CCL CB HB2 SING N N 32 CCL CA N SING N N 33 CCL CA C SING N N 34 CCL CA HA SING N N 35 CCL C OXT SING N N 36 CCL C O DOUB N N 37 CCL OXT HXT SING N N 38 CCL N HN1 SING N N 39 CCL N HN2 SING N N 40 # 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 CCL SMILES ACDLabs 10.04 "O=C(OC1CCCC1)NCCCCC(C(=O)O)N" CCL SMILES_CANONICAL CACTVS 3.341 "N[C@H](CCCCNC(=O)OC1CCCC1)C(O)=O" CCL SMILES CACTVS 3.341 "N[CH](CCCCNC(=O)OC1CCCC1)C(O)=O" CCL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)OC(=O)NCCCC[C@H](C(=O)O)N" CCL SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(C1)OC(=O)NCCCCC(C(=O)O)N" CCL InChI InChI 1.03 "InChI=1S/C12H22N2O4/c13-10(11(15)16)7-3-4-8-14-12(17)18-9-5-1-2-6-9/h9-10H,1-8,13H2,(H,14,17)(H,15,16)/t10-/m1/s1" CCL InChIKey InChI 1.03 ZHGGYCNHXLZKHG-SNVBAGLBSA-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 CCL "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-[(cyclopentyloxy)carbonyl]-D-lysine" CCL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-6-(cyclopentyloxycarbonylamino)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 CCL "Create component" 2007-06-08 RCSB CCL "Modify descriptor" 2011-06-04 RCSB #