data_ZX0
# 
_chem_comp.id                                    ZX0 
_chem_comp.name                                  "(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-03 
_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                        350.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZX0 
_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        2WZX 
_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 
ZX0 S1   S1   S 0 1 N N N 1.544  10.333 18.391 -4.774 -0.424 0.233  S1   ZX0 1  
ZX0 O2   O2   O 0 1 N N N 1.439  10.663 16.981 -5.009 -1.837 -0.282 O2   ZX0 2  
ZX0 O3   O3   O 0 1 N N N 0.817  11.223 19.277 -5.267 0.456  -0.768 O3   ZX0 3  
ZX0 O4   O4   O 0 1 N N N 1.290  8.924  18.631 -5.232 -0.406 1.578  O4   ZX0 4  
ZX0 N5   N5   N 0 1 N N N 3.201  10.534 18.775 -3.135 -0.191 0.293  N5   ZX0 5  
ZX0 C6   C6   C 0 1 N N R 3.688  11.902 19.051 -2.349 -0.189 -0.943 C6   ZX0 6  
ZX0 C7   C7   C 0 1 N N N 3.584  12.821 17.847 -1.721 -1.585 -1.196 C7   ZX0 7  
ZX0 C8   C8   C 0 1 N N N 4.833  13.688 17.903 -0.452 -1.520 -0.311 C8   ZX0 8  
ZX0 N9   N9   N 0 1 N N N 5.750  12.935 18.723 0.023  -0.129 -0.433 N9   ZX0 9  
ZX0 C10  C10  C 0 1 N N S 5.164  11.760 19.281 -1.115 0.726  -0.804 C10  ZX0 10 
ZX0 C11  C11  C 0 1 N N N 5.588  10.609 18.422 -1.356 1.753  0.273  C11  ZX0 11 
ZX0 O12  O12  O 0 1 N N N 5.717  10.537 17.202 -0.891 1.592  1.376  O12  ZX0 12 
ZX0 C13  C13  C 0 1 N N N 7.105  13.133 18.843 1.288  0.289  -0.236 C13  ZX0 13 
ZX0 O14  O14  O 0 1 N N N 7.841  12.252 19.266 1.567  1.465  -0.364 O14  ZX0 14 
ZX0 N15  N15  N 0 1 N N N 7.518  14.382 18.466 2.246  -0.597 0.103  N15  ZX0 15 
ZX0 C16  C16  C 0 1 N N S 8.924  14.667 18.342 3.622  -0.143 0.317  C16  ZX0 16 
ZX0 C17  C17  C 0 1 N N N 9.190  14.982 16.887 4.297  -1.080 1.208  C17  ZX0 17 
ZX0 C18  C18  C 0 1 N N N 10.654 15.269 16.646 5.745  -0.647 1.521  C18  ZX0 18 
ZX0 C19  C19  C 0 1 N N N 10.932 16.759 16.738 6.615  -1.007 0.348  C19  ZX0 19 
ZX0 N20  N20  N 0 1 N N N 10.809 17.262 18.137 6.773  0.107  -0.613 N20  ZX0 20 
ZX0 C21  C21  C 0 1 N N N 10.711 16.230 19.205 5.532  0.864  -0.890 C21  ZX0 21 
ZX0 C22  C22  C 0 1 N N N 9.259  15.810 19.285 4.329  -0.025 -1.049 C22  ZX0 22 
ZX0 OX0  OX0  O 0 1 N Y N 5.963  9.324  19.289 -2.088 2.846  0.005  OX0  ZX0 23 
ZX0 H2   H2   H 0 1 N N N 1.416  11.607 16.877 -5.942 -2.078 -0.357 H2   ZX0 24 
ZX0 H5   H5   H 0 1 N N N 3.373  9.995  19.600 -2.696 -0.056 1.148  H5   ZX0 25 
ZX0 H6   H6   H 0 1 N N N 3.099  12.319 19.882 -2.965 0.116  -1.789 H6   ZX0 26 
ZX0 H71C H71C H 0 0 N N N 3.548  12.243 16.912 -2.389 -2.380 -0.864 H71C ZX0 27 
ZX0 H72C H72C H 0 0 N N N 2.664  13.424 17.869 -1.459 -1.710 -2.247 H72C ZX0 28 
ZX0 H10  H10  H 0 1 N N N 5.438  11.619 20.337 -0.911 1.222  -1.753 H10  ZX0 29 
ZX0 H81C H81C H 0 0 N N N 5.245  13.859 16.898 -0.701 -1.747 0.726  H81C ZX0 30 
ZX0 H82C H82C H 0 0 N N N 4.630  14.689 18.312 0.304  -2.212 -0.681 H82C ZX0 31 
ZX0 HX0  HX0  H 0 1 N N N 6.255  8.627  18.713 -2.215 3.476  0.728  HX0  ZX0 32 
ZX0 H15  H15  H 0 1 N N N 6.844  15.096 18.277 2.024  -1.536 0.205  H15  ZX0 33 
ZX0 H16  H16  H 0 1 N N N 9.567  13.821 18.625 3.600  0.840  0.788  H16  ZX0 34 
ZX0 H171 H171 H 0 0 N N N 8.892  14.118 16.276 3.738  -1.146 2.141  H171 ZX0 35 
ZX0 H172 H172 H 0 0 N N N 8.610  15.876 16.613 4.316  -2.063 0.739  H172 ZX0 36 
ZX0 H221 H221 H 0 0 N N N 8.633  16.674 19.019 4.646  -1.013 -1.383 H221 ZX0 37 
ZX0 H222 H222 H 0 0 N N N 9.069  15.462 20.311 3.646  0.409  -1.779 H222 ZX0 38 
ZX0 H181 H181 H 0 0 N N N 11.252 14.745 17.405 5.777  0.430  1.684  H181 ZX0 39 
ZX0 H182 H182 H 0 0 N N N 10.922 14.921 15.638 6.098  -1.166 2.412  H182 ZX0 40 
ZX0 H191 H191 H 0 0 N N N 11.956 16.949 16.384 7.599  -1.296 0.716  H191 ZX0 41 
ZX0 H192 H192 H 0 0 N N N 10.190 17.285 16.119 6.172  -1.858 -0.170 H192 ZX0 42 
ZX0 H20  H20  H 0 1 N N N 11.624 17.809 18.328 7.518  0.726  -0.330 H20  ZX0 43 
ZX0 H211 H211 H 0 0 N N N 11.345 15.365 18.959 5.351  1.556  -0.067 H211 ZX0 44 
ZX0 H212 H212 H 0 0 N N N 11.055 16.632 20.169 5.668  1.439  -1.806 H212 ZX0 45 
# 
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 
ZX0 S1  O2   SING N N 1  
ZX0 S1  O3   DOUB N N 2  
ZX0 S1  O4   DOUB N N 3  
ZX0 S1  N5   SING N N 4  
ZX0 N5  C6   SING N N 5  
ZX0 C6  C7   SING N N 6  
ZX0 C6  C10  SING N N 7  
ZX0 C7  C8   SING N N 8  
ZX0 C8  N9   SING N N 9  
ZX0 N9  C10  SING N N 10 
ZX0 N9  C13  SING N N 11 
ZX0 C10 C11  SING N N 12 
ZX0 C11 O12  DOUB N N 13 
ZX0 C11 OX0  SING N N 14 
ZX0 C13 O14  DOUB N N 15 
ZX0 C13 N15  SING N N 16 
ZX0 N15 C16  SING N N 17 
ZX0 C16 C17  SING N N 18 
ZX0 C16 C22  SING N N 19 
ZX0 C17 C18  SING N N 20 
ZX0 C18 C19  SING N N 21 
ZX0 C19 N20  SING N N 22 
ZX0 N20 C21  SING N N 23 
ZX0 C21 C22  SING N N 24 
ZX0 O2  H2   SING N N 25 
ZX0 N5  H5   SING N N 26 
ZX0 C6  H6   SING N N 27 
ZX0 C7  H71C SING N N 28 
ZX0 C7  H72C SING N N 29 
ZX0 C10 H10  SING N N 30 
ZX0 C8  H81C SING N N 31 
ZX0 C8  H82C SING N N 32 
ZX0 OX0 HX0  SING N N 33 
ZX0 N15 H15  SING N N 34 
ZX0 C16 H16  SING N N 35 
ZX0 C17 H171 SING N N 36 
ZX0 C17 H172 SING N N 37 
ZX0 C22 H221 SING N N 38 
ZX0 C22 H222 SING N N 39 
ZX0 C18 H181 SING N N 40 
ZX0 C18 H182 SING N N 41 
ZX0 C19 H191 SING N N 42 
ZX0 C19 H192 SING N N 43 
ZX0 N20 H20  SING N N 44 
ZX0 C21 H211 SING N N 45 
ZX0 C21 H212 SING N N 46 
# 
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 
ZX0 SMILES           ACDLabs              10.04 "O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2"                                                                                                               
ZX0 SMILES_CANONICAL CACTVS               3.352 "OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@H]2CCCNCC2)N[S](O)(=O)=O"                                                                                                 
ZX0 SMILES           CACTVS               3.352 "OC(=O)[CH]1[CH](CCN1C(=O)N[CH]2CCCNCC2)N[S](O)(=O)=O"                                                                                                      
ZX0 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1C[C@@H](CCNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS(=O)(=O)O"                                                                                                  
ZX0 SMILES           "OpenEye OEToolkits" 1.6.1 "C1CC(CCNC1)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=O)O"                                                                                                               
ZX0 InChI            InChI                1.03  "InChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1" 
ZX0 InChIKey         InChI                1.03  WWLDRJMXWRULQB-AEJSXWLSSA-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 
ZX0 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline"                         
ZX0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R)-1-[[(4S)-azepan-4-yl]carbamoyl]-3-(sulfoamino)pyrrolidine-2-carboxylic 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 
ZX0 "Create component"  2009-12-03 EBI  
ZX0 "Modify descriptor" 2011-06-04 RCSB 
# 
