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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h27,29-31H,26,28H2/b27-24+ 
2CE InChIKey         InChI                1.02b SUVIJSGBAJVXMV-YJIVXGMEDY 
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 
# 
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 
# 
