data_7NV
# 
_chem_comp.id                                    7NV 
_chem_comp.name                                  "5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-11-14 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        441.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7NV 
_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        4CFC 
_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 
7NV C15  C15  C 0 1 Y N N 36.347 -35.618 -11.042 -1.971  -3.767 -0.161 C15  7NV 1  
7NV C16  C16  C 0 1 Y N N 36.362 -35.664 -12.417 -2.345  -3.147 -1.338 C16  7NV 2  
7NV C17  C17  C 0 1 Y N N 36.539 -34.507 -13.143 -2.471  -1.771 -1.385 C17  7NV 3  
7NV C23  C23  C 0 1 Y N N 32.543 -31.511 -10.568 2.414   -0.347 0.800  C23  7NV 4  
7NV C6   C6   C 0 1 N N N 36.846 -33.375 -18.962 -8.600  0.599  0.107  C6   7NV 5  
7NV C24  C24  C 0 1 Y N N 32.326 -32.371 -9.515  3.118   -1.523 1.003  C24  7NV 6  
7NV C7   C7   C 0 1 N N N 36.358 -34.708 -19.472 -9.733  -0.043 -0.697 C7   7NV 7  
7NV C9   C9   C 0 1 N N N 33.548 -28.619 -12.077 0.671   2.369  1.951  C9   7NV 8  
7NV C13  C13  C 0 1 N N S 36.871 -32.013 -13.243 -2.359  0.485  -0.306 C13  7NV 9  
7NV C30  C30  C 0 1 Y N N 32.672 -33.289 -12.193 4.369   0.661  -0.170 C30  7NV 10 
7NV C5   C5   C 0 1 N N N 36.806 -33.325 -17.459 -7.253  0.189  -0.493 C5   7NV 11 
7NV C18  C18  C 0 1 Y N N 36.697 -33.296 -12.499 -2.222  -1.015 -0.255 C18  7NV 12 
7NV C22  C22  C 0 1 Y N N 32.716 -31.928 -11.882 3.028   0.740  0.218  C22  7NV 13 
7NV C25  C25  C 0 1 Y N N 32.282 -33.699 -9.837  4.446   -1.618 0.624  C25  7NV 14 
7NV C29  C29  C 0 1 Y N N 32.450 -34.143 -11.121 5.081   -0.527 0.035  C29  7NV 15 
7NV C2   C2   C 0 1 N N N 37.548 -32.172 -14.574 -3.685  0.889  0.285  C2   7NV 16 
7NV C31  C31  C 0 1 N N N 32.845 -33.856 -13.577 5.030   1.822  -0.793 C31  7NV 17 
7NV C27  C27  C 0 1 N N N 31.823 -35.772 -9.879  6.406   -2.308 -0.194 C27  7NV 18 
7NV C12  C12  C 0 1 N N N 35.334 -30.188 -12.775 -0.077  1.318  -0.116 C12  7NV 19 
7NV C4   C4   C 0 1 N N N 37.271 -31.961 -17.008 -6.121  0.832  0.311  C4   7NV 20 
7NV C19  C19  C 0 1 Y N N 36.682 -33.257 -11.127 -1.849  -1.636 0.923  C19  7NV 21 
7NV C21  C21  C 0 1 N N N 32.944 -30.860 -12.927 2.255   2.016  0.001  C21  7NV 22 
7NV N3   N3   N 0 1 N N N 36.831 -31.698 -15.657 -4.831  0.439  -0.263 N3   7NV 23 
7NV O33  O33  O 0 1 N N N 33.767 -33.372 -14.283 5.520   2.688  -0.096 O33  7NV 24 
7NV O1   O1   O 0 1 N N N 38.650 -32.694 -14.625 -3.721  1.619  1.252  O1   7NV 25 
7NV O32  O32  O 0 1 N N N 32.068 -34.793 -13.944 5.092   1.922  -2.135 O32  7NV 26 
7NV O26  O26  O 0 1 N N N 32.077 -34.708 -8.954  5.341   -2.646 0.715  O26  7NV 27 
7NV O28  O28  O 0 1 N N N 32.362 -35.514 -11.183 6.370   -0.869 -0.242 O28  7NV 28 
7NV O11  O11  O 0 1 N N N 36.247 -29.462 -12.398 0.103   1.005  -1.277 O11  7NV 29 
7NV C3   C3   C 0 1 Y N N 36.512 -34.410 -10.401 -1.721  -3.011 0.969  C3   7NV 30 
7NV N25  N25  N 0 1 N N N 35.591 -31.369 -13.453 -1.274  1.100  0.463  N25  7NV 31 
7NV N26  N26  N 0 1 N N N 33.983 -29.916 -12.563 0.921   1.885  0.591  N26  7NV 32 
7NV H15  H15  H 0 1 N N N 36.207 -36.523 -10.469 -1.877  -4.842 -0.123 H15  7NV 33 
7NV H16  H16  H 0 1 N N N 36.235 -36.607 -12.927 -2.540  -3.737 -2.222 H16  7NV 34 
7NV H3   H3   H 0 1 N N N 36.508 -34.370 -9.322  -1.429  -3.496 1.889  H3   7NV 35 
7NV H17  H17  H 0 1 N N N 36.554 -34.547 -14.222 -2.763  -1.286 -2.305 H17  7NV 36 
7NV H23  H23  H 0 1 N N N 32.581 -30.452 -10.361 1.377   -0.284 1.094  H23  7NV 37 
7NV H24  H24  H 0 1 N N N 32.199 -32.020 -8.502  2.628   -2.370 1.460  H24  7NV 38 
7NV H61C H61C H 0 0 N N N 37.881 -33.218 -19.300 -8.699  1.684  0.070  H61C 7NV 39 
7NV H62C H62C H 0 0 N N N 36.204 -32.578 -19.366 -8.654  0.265  1.143  H62C 7NV 40 
7NV H71C H71C H 0 0 N N N 36.398 -34.717 -20.571 -10.692 0.249  -0.270 H71C 7NV 41 
7NV H72C H72C H 0 0 N N N 36.999 -35.509 -19.075 -9.679  0.291  -1.732 H72C 7NV 42 
7NV H73C H73C H 0 0 N N N 35.321 -34.870 -19.141 -9.634  -1.128 -0.660 H73C 7NV 43 
7NV H51C H51C H 0 0 N N N 35.778 -33.500 -17.110 -7.155  -0.896 -0.456 H51C 7NV 44 
7NV H52C H52C H 0 0 N N N 37.470 -34.098 -17.045 -7.200  0.524  -1.528 H52C 7NV 45 
7NV H91C H91C H 0 0 N N N 32.452 -28.612 -11.979 0.866   1.568  2.664  H91C 7NV 46 
7NV H92C H92C H 0 0 N N N 34.005 -28.423 -11.096 1.329   3.212  2.163  H92C 7NV 47 
7NV H93C H93C H 0 0 N N N 33.857 -27.839 -12.788 -0.368  2.688  2.038  H93C 7NV 48 
7NV H13  H13  H 0 1 N N N 37.496 -31.349 -12.627 -2.305  0.819  -1.342 H13  7NV 49 
7NV H25  H25  H 0 1 N N N 34.911 -31.766 -14.070 -1.418  1.350  1.390  H25  7NV 50 
7NV H41C H41C H 0 0 N N N 38.370 -31.923 -17.045 -6.219  1.917  0.274  H41C 7NV 51 
7NV H42C H42C H 0 0 N N N 36.855 -31.196 -17.680 -6.175  0.497  1.347  H42C 7NV 52 
7NV H19  H19  H 0 1 N N N 36.805 -32.314 -10.615 -1.655  -1.046 1.806  H19  7NV 53 
7NV H211 H211 H 0 0 N N N 33.231 -31.349 -13.870 2.782   2.845  0.473  H211 7NV 54 
7NV H212 H212 H 0 0 N N N 32.004 -30.307 -13.072 2.162   2.206  -1.069 H212 7NV 55 
7NV HA   HA   H 0 1 N N N 35.998 -31.167 -15.503 -4.803  -0.145 -1.037 HA   7NV 56 
7NV H32  H32  H 0 1 N N N 32.293 -35.065 -14.826 5.599   2.661  -2.497 H32  7NV 57 
7NV H271 H271 H 0 0 N N N 32.277 -36.694 -9.487  7.364   -2.654 0.193  H271 7NV 58 
7NV H272 H272 H 0 0 N N N 30.735 -35.908 -9.969  6.216   -2.729 -1.181 H272 7NV 59 
# 
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 
7NV C15 C16  SING Y N 1  
7NV C15 C3   DOUB Y N 2  
7NV C16 C17  DOUB Y N 3  
7NV C17 C18  SING Y N 4  
7NV C23 C24  SING Y N 5  
7NV C23 C22  DOUB Y N 6  
7NV C6  C7   SING N N 7  
7NV C6  C5   SING N N 8  
7NV C24 C25  DOUB Y N 9  
7NV C9  N26  SING N N 10 
7NV C13 C18  SING N N 11 
7NV C13 C2   SING N N 12 
7NV C13 N25  SING N N 13 
7NV C30 C22  SING Y N 14 
7NV C30 C29  DOUB Y N 15 
7NV C30 C31  SING N N 16 
7NV C5  C4   SING N N 17 
7NV C18 C19  DOUB Y N 18 
7NV C22 C21  SING N N 19 
7NV C25 C29  SING Y N 20 
7NV C25 O26  SING N N 21 
7NV C29 O28  SING N N 22 
7NV C2  N3   SING N N 23 
7NV C2  O1   DOUB N N 24 
7NV C31 O33  DOUB N N 25 
7NV C31 O32  SING N N 26 
7NV C27 O26  SING N N 27 
7NV C27 O28  SING N N 28 
7NV C12 O11  DOUB N N 29 
7NV C12 N25  SING N N 30 
7NV C12 N26  SING N N 31 
7NV C4  N3   SING N N 32 
7NV C19 C3   SING Y N 33 
7NV C21 N26  SING N N 34 
7NV C15 H15  SING N N 35 
7NV C16 H16  SING N N 36 
7NV C3  H3   SING N N 37 
7NV C17 H17  SING N N 38 
7NV C23 H23  SING N N 39 
7NV C24 H24  SING N N 40 
7NV C6  H61C SING N N 41 
7NV C6  H62C SING N N 42 
7NV C7  H71C SING N N 43 
7NV C7  H72C SING N N 44 
7NV C7  H73C SING N N 45 
7NV C5  H51C SING N N 46 
7NV C5  H52C SING N N 47 
7NV C9  H91C SING N N 48 
7NV C9  H92C SING N N 49 
7NV C9  H93C SING N N 50 
7NV C13 H13  SING N N 51 
7NV N25 H25  SING N N 52 
7NV C4  H41C SING N N 53 
7NV C4  H42C SING N N 54 
7NV C19 H19  SING N N 55 
7NV C21 H211 SING N N 56 
7NV C21 H212 SING N N 57 
7NV N3  HA   SING N N 58 
7NV O32 H32  SING N N 59 
7NV C27 H271 SING N N 60 
7NV C27 H272 SING N N 61 
# 
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 
7NV SMILES           ACDLabs              12.01 "O=C(NCCCC)C(c1ccccc1)NC(=O)N(C)Cc2ccc3OCOc3c2C(=O)O"                                                                                                                                     
7NV InChI            InChI                1.03  "InChI=1S/C23H27N3O6/c1-3-4-12-24-21(27)19(15-8-6-5-7-9-15)25-23(30)26(2)13-16-10-11-17-20(32-14-31-17)18(16)22(28)29/h5-11,19H,3-4,12-14H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t19-/m0/s1" 
7NV InChIKey         InChI                1.03  LNHFUNPGWROCBL-IBGZPJMESA-N                                                                                                                                                               
7NV SMILES_CANONICAL CACTVS               3.385 "CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3"                                                                                                                                
7NV SMILES           CACTVS               3.385 "CCCCNC(=O)[CH](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3"                                                                                                                                  
7NV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCNC(=O)[C@H](c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3"                                                                                                                               
7NV SMILES           "OpenEye OEToolkits" 1.9.2 "CCCCNC(=O)C(c1ccccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3"                                                                                                                                   
# 
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 
7NV "SYSTEMATIC NAME" ACDLabs              12.01 "5-{[{[(1S)-2-(butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid"          
7NV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-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 
7NV "Create component"  2013-11-14 EBI  
7NV "Initial release"   2013-11-27 RCSB 
7NV "Modify descriptor" 2014-09-05 RCSB 
# 
