data_2CE # _chem_comp.id 2CE _chem_comp.name "N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 Cl N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-04 _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 551.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2CE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BVS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 2CE C1 C1 C 0 1 Y N N 16.621 -9.790 12.174 -7.904 -2.167 0.962 C1 2CE 1 2CE C2 C2 C 0 1 Y N N 15.703 -9.778 13.241 -8.077 -0.980 0.271 C2 2CE 2 2CE C3 C3 C 0 1 Y N N 15.726 -10.794 14.219 -6.987 -0.330 -0.272 C3 2CE 3 2CE C4 C4 C 0 1 Y N N 16.674 -11.833 14.133 -5.714 -0.869 -0.125 C4 2CE 4 2CE C5 C5 C 0 1 Y N N 17.593 -11.841 13.055 -5.544 -2.063 0.565 C5 2CE 5 2CE C6 C6 C 0 1 Y N N 17.568 -10.825 12.079 -6.638 -2.705 1.111 C6 2CE 6 2CE CL7 CL7 CL 0 0 N N N 16.584 -8.542 10.994 -9.277 -2.981 1.644 CL7 2CE 7 2CE S8 S8 S 0 1 N N N 16.671 -13.082 15.371 -4.321 -0.043 -0.817 S8 2CE 8 2CE C9 C9 C 0 1 N N N 17.008 -14.747 14.741 -2.999 -1.180 -0.315 C9 2CE 9 2CE C10 C10 C 0 1 N N N 15.719 -15.488 14.420 -1.674 -0.661 -0.812 C10 2CE 10 2CE O11 O11 O 0 1 N N N 15.813 -16.629 14.022 -1.626 0.374 -1.443 O11 2CE 11 2CE N12 N12 N 0 1 N N N 14.445 -14.932 14.550 -0.543 -1.347 -0.556 N12 2CE 12 2CE C13 C13 C 0 1 N N S 13.203 -15.669 14.203 0.745 -0.843 -1.039 C13 2CE 13 2CE C14 C14 C 0 1 N N N 12.459 -16.077 15.500 1.305 0.168 -0.037 C14 2CE 14 2CE C15 C15 C 0 1 Y N N 13.166 -17.048 16.453 0.401 1.373 0.020 C15 2CE 15 2CE C16 C16 C 0 1 Y N N 13.574 -16.597 17.732 -0.646 1.407 0.922 C16 2CE 16 2CE C17 C17 C 0 1 Y N N 14.231 -17.481 18.631 -1.477 2.510 0.976 C17 2CE 17 2CE C18 C18 C 0 1 Y N N 14.493 -18.837 18.258 -1.258 3.585 0.124 C18 2CE 18 2CE C19 C19 C 0 1 Y N N 14.080 -19.274 16.975 -0.208 3.544 -0.784 C19 2CE 19 2CE C20 C20 C 0 1 Y N N 13.423 -18.390 16.079 0.621 2.441 -0.830 C20 2CE 20 2CE N21 N21 N 0 1 N N N 15.156 -19.796 19.122 -2.097 4.702 0.176 N21 2CE 21 2CE C22 C22 C 0 1 N N N 15.657 -19.619 20.430 -1.566 5.968 0.069 C22 2CE 22 2CE N23 N23 N 0 1 N N N 15.571 -18.481 21.056 -2.355 7.003 0.004 N23 2CE 23 2CE N24 N24 N 0 1 N N N 16.261 -20.696 21.066 -0.202 6.139 0.029 N24 2CE 24 2CE C25 C25 C 0 1 N N N 12.340 -14.743 13.366 1.710 -1.991 -1.187 C25 2CE 25 2CE O26 O26 O 0 1 N N N 12.694 -13.586 13.213 1.357 -3.119 -0.916 O26 2CE 26 2CE N27 N27 N 0 1 N N N 11.203 -15.199 12.733 2.965 -1.764 -1.621 N27 2CE 27 2CE C28 C28 C 0 1 N N N 10.385 -14.380 11.843 3.904 -2.879 -1.766 C28 2CE 28 2CE C29 C29 C 0 1 N N N 8.915 -14.809 11.803 5.249 -2.353 -2.270 C29 2CE 29 2CE O30 O30 O 0 1 N N N 8.444 -15.266 13.071 5.827 -1.498 -1.282 O30 2CE 30 2CE C31 C31 C 0 1 N N N 8.655 -14.317 14.115 7.074 -1.041 -1.809 C31 2CE 31 2CE C32 C32 C 0 1 N N N 8.229 -14.857 15.490 7.748 -0.116 -0.795 C32 2CE 32 2CE O33 O33 O 0 1 N N N 7.088 -14.160 15.979 8.084 -0.860 0.378 O33 2CE 33 2CE C34 C34 C 0 1 N N N 7.412 -13.322 17.084 8.707 0.054 1.283 C34 2CE 34 2CE C35 C35 C 0 1 N N N 8.796 -12.725 16.915 9.088 -0.671 2.548 C35 2CE 35 2CE O36 O36 O 0 1 N N N 9.330 -12.746 15.824 8.849 -1.855 2.663 O36 2CE 36 2CE N37 N37 N 0 1 N N N 9.469 -12.176 17.995 9.694 -0.005 3.550 N37 2CE 37 2CE H2 H2 H 0 1 N N N 14.975 -8.984 13.311 -9.067 -0.562 0.157 H2 2CE 38 2CE H3 H3 H 0 1 N N N 15.017 -10.776 15.034 -7.123 0.596 -0.811 H3 2CE 39 2CE H5 H5 H 0 1 N N N 18.321 -12.635 12.980 -4.556 -2.484 0.681 H5 2CE 40 2CE H6 H6 H 0 1 N N N 18.273 -10.841 11.261 -6.506 -3.631 1.651 H6 2CE 41 2CE H9C1 1H9C H 0 0 N N N 17.549 -15.310 15.516 -3.187 -2.165 -0.741 H9C1 2CE 42 2CE H9C2 2H9C H 0 0 N N N 17.609 -14.665 13.823 -2.976 -1.252 0.772 H9C2 2CE 43 2CE H12 H12 H 0 1 N N N 14.365 -13.996 14.892 -0.582 -2.175 -0.051 H12 2CE 44 2CE H13 H13 H 0 1 N N N 13.434 -16.585 13.639 0.606 -0.358 -2.005 H13 2CE 45 2CE H141 1H14 H 0 0 N N N 11.566 -16.619 15.155 2.302 0.477 -0.351 H141 2CE 46 2CE H142 2H14 H 0 0 N N N 12.277 -15.152 16.066 1.361 -0.291 0.950 H142 2CE 47 2CE H16 H16 H 0 1 N N N 13.385 -15.575 18.026 -0.815 0.572 1.585 H16 2CE 48 2CE H17 H17 H 0 1 N N N 14.535 -17.126 19.604 -2.294 2.536 1.681 H17 2CE 49 2CE H19 H19 H 0 1 N N N 14.268 -20.294 16.674 -0.036 4.378 -1.449 H19 2CE 50 2CE H20 H20 H 0 1 N N N 13.117 -18.743 15.105 1.440 2.411 -1.534 H20 2CE 51 2CE H21 H21 H 0 1 N N N 15.275 -20.711 18.737 -3.054 4.586 0.289 H21 2CE 52 2CE H23 H23 H 0 1 N N N 15.980 -18.553 21.966 -3.316 6.878 -0.049 H23 2CE 53 2CE H241 1H24 H 0 0 N N N 16.646 -20.672 21.989 0.172 7.031 -0.047 H241 2CE 54 2CE H242 2H24 H 0 0 N N N 16.256 -21.499 20.470 0.385 5.369 0.081 H242 2CE 55 2CE H27 H27 H 0 1 N N N 10.922 -16.145 12.893 3.248 -0.861 -1.838 H27 2CE 56 2CE H281 1H28 H 0 0 N N N 10.788 -14.498 10.826 4.043 -3.364 -0.799 H281 2CE 57 2CE H282 2H28 H 0 0 N N N 10.430 -13.339 12.196 3.505 -3.600 -2.480 H282 2CE 58 2CE H291 1H29 H 0 0 N N N 8.828 -15.644 11.092 5.918 -3.191 -2.462 H291 2CE 59 2CE H292 2H29 H 0 0 N N N 8.308 -13.944 11.497 5.096 -1.791 -3.192 H292 2CE 60 2CE H311 1H31 H 0 0 N N N 8.041 -13.431 13.895 7.720 -1.896 -2.007 H311 2CE 61 2CE H312 2H31 H 0 0 N N N 9.727 -14.071 14.153 6.898 -0.496 -2.737 H312 2CE 62 2CE H321 1H32 H 0 0 N N N 9.059 -14.713 16.197 8.655 0.303 -1.231 H321 2CE 63 2CE H322 2H32 H 0 0 N N N 7.982 -15.925 15.394 7.066 0.692 -0.530 H322 2CE 64 2CE H341 1H34 H 0 0 N N N 7.396 -13.925 18.004 9.602 0.471 0.820 H341 2CE 65 2CE H342 2H34 H 0 0 N N N 6.675 -12.508 17.146 8.013 0.860 1.521 H342 2CE 66 2CE H371 1H37 H 0 0 N N N 10.384 -11.774 17.958 9.885 0.942 3.458 H371 2CE 67 2CE H372 2H37 H 0 0 N N N 8.903 -12.242 18.817 9.939 -0.472 4.365 H372 2CE 68 # 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 2CE C1 C2 DOUB Y N 1 2CE C1 C6 SING Y N 2 2CE C1 CL7 SING N N 3 2CE C2 C3 SING Y N 4 2CE C2 H2 SING N N 5 2CE C3 C4 DOUB Y N 6 2CE C3 H3 SING N N 7 2CE C4 C5 SING Y N 8 2CE C4 S8 SING N N 9 2CE C5 C6 DOUB Y N 10 2CE C5 H5 SING N N 11 2CE C6 H6 SING N N 12 2CE S8 C9 SING N N 13 2CE C9 C10 SING N N 14 2CE C9 H9C1 SING N N 15 2CE C9 H9C2 SING N N 16 2CE C10 O11 DOUB N N 17 2CE C10 N12 SING N N 18 2CE N12 C13 SING N N 19 2CE N12 H12 SING N N 20 2CE C13 C14 SING N N 21 2CE C13 C25 SING N N 22 2CE C13 H13 SING N N 23 2CE C14 C15 SING N N 24 2CE C14 H141 SING N N 25 2CE C14 H142 SING N N 26 2CE C15 C16 DOUB Y N 27 2CE C15 C20 SING Y N 28 2CE C16 C17 SING Y N 29 2CE C16 H16 SING N N 30 2CE C17 C18 DOUB Y N 31 2CE C17 H17 SING N N 32 2CE C18 C19 SING Y N 33 2CE C18 N21 SING N N 34 2CE C19 C20 DOUB Y N 35 2CE C19 H19 SING N N 36 2CE C20 H20 SING N N 37 2CE N21 C22 SING N N 38 2CE N21 H21 SING N N 39 2CE C22 N23 DOUB N N 40 2CE C22 N24 SING N N 41 2CE N23 H23 SING N N 42 2CE N24 H241 SING N N 43 2CE N24 H242 SING N N 44 2CE C25 O26 DOUB N N 45 2CE C25 N27 SING N N 46 2CE N27 C28 SING N N 47 2CE N27 H27 SING N N 48 2CE C28 C29 SING N N 49 2CE C28 H281 SING N N 50 2CE C28 H282 SING N N 51 2CE C29 O30 SING N N 52 2CE C29 H291 SING N N 53 2CE C29 H292 SING N N 54 2CE O30 C31 SING N N 55 2CE C31 C32 SING N N 56 2CE C31 H311 SING N N 57 2CE C31 H312 SING N N 58 2CE C32 O33 SING N N 59 2CE C32 H321 SING N N 60 2CE C32 H322 SING N N 61 2CE O33 C34 SING N N 62 2CE C34 C35 SING N N 63 2CE C34 H341 SING N N 64 2CE C34 H342 SING N N 65 2CE C35 O36 DOUB N N 66 2CE C35 N37 SING N N 67 2CE N37 H371 SING N N 68 2CE N37 H372 SING N N 69 # 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 2CE SMILES ACDLabs 10.04 "Clc2ccc(SCC(=O)NC(C(=O)NCCOCCOCC(=O)N)Cc1ccc(NC(=[N@H])N)cc1)cc2" 2CE SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1" 2CE SMILES CACTVS 3.341 "NC(=N)Nc1ccc(C[CH](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1" 2CE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/Nc1ccc(cc1)C[C@@H](C(=O)NCCOCCOCC(=O)N)NC(=O)CSc2ccc(cc2)Cl" 2CE SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)Nc1ccc(cc1)CC(C(=O)NCCOCCOCC(=O)N)NC(=O)CSc2ccc(cc2)Cl" 2CE InChI InChI 1.03 "InChI=1S/C24H31ClN6O5S/c25-17-3-7-19(8-4-17)37-15-22(33)31-20(13-16-1-5-18(6-2-16)30-24(27)28)23(34)29-9-10-35-11-12-36-14-21(26)32/h1-8,20H,9-15H2,(H2,26,32)(H,29,34)(H,31,33)(H4,27,28,30)/t20-/m0/s1" 2CE InChIKey InChI 1.03 SUVIJSGBAJVXMV-FQEVSTJZSA-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 2CE "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[2-(2-amino-2-oxoethoxy)ethoxy]ethyl}-4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide" 2CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[2-[2-(2-amino-2-oxo-ethoxy)ethoxy]ethyl]-3-(4-carbamimidamidophenyl)-2-[2-(4-chlorophenyl)sulfanylethanoylamino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2CE "Create component" 2005-07-04 EBI 2CE "Modify descriptor" 2011-06-04 RCSB #