data_BAN
# 
_chem_comp.id                                    BAN 
_chem_comp.name                                  HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        457.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
BAN OH1 OH1 O 0  1 N N N -6.041 52.308 20.209 6.705  -0.873 -1.940 OH1 BAN 1  
BAN N1  N1  N 0  1 N N N -4.866 52.092 19.379 5.403  -1.391 -1.908 N1  BAN 2  
BAN C1  C1  C 0  1 N N N -4.889 53.121 18.531 5.049  -2.044 -0.753 C1  BAN 3  
BAN O1  O1  O 0  1 N N N -5.934 54.027 18.603 5.782  -2.197 0.221  O1  BAN 4  
BAN CA2 CA2 C 0  1 N N N -3.759 53.257 17.580 3.602  -2.540 -0.786 CA2 BAN 5  
BAN CB2 CB2 C 0  1 N N N -2.605 52.725 17.998 3.524  -4.071 -0.626 CB2 BAN 6  
BAN CG2 CG2 C 0  1 Y N N -1.270 53.452 18.117 2.225  -4.650 -1.133 CG2 BAN 7  
BAN CD1 CD1 C 0  1 Y N N -0.207 52.709 17.714 1.152  -4.770 -0.265 CD1 BAN 8  
BAN CD2 CD2 C 0  1 Y N N -1.132 54.702 18.632 2.131  -5.049 -2.456 CD2 BAN 9  
BAN CE1 CE1 C 0  1 Y N N 1.005  53.259 17.795 -0.048 -5.305 -0.733 CE1 BAN 10 
BAN CE2 CE2 C 0  1 Y N N 0.074  55.246 18.708 0.931  -5.584 -2.924 CE2 BAN 11 
BAN CZ2 CZ2 C 0  1 Y N N 1.145  54.532 18.277 -0.159 -5.712 -2.063 CZ2 BAN 12 
BAN C2  C2  C 0  1 N N N -3.671 53.783 16.276 2.766  -1.886 0.313  C2  BAN 13 
BAN O2  O2  O 0  1 N N N -3.612 55.036 16.158 3.019  -2.032 1.508  O2  BAN 14 
BAN N3  N3  N 0  1 N N N -3.667 52.762 15.306 1.714  -1.138 -0.194 N3  BAN 15 
BAN CA3 CA3 C 0  1 N N S -3.587 53.262 13.794 0.773  -0.429 0.642  CA3 BAN 16 
BAN CB3 CB3 C 0  1 N N N -2.482 52.903 13.113 0.787  1.063  0.349  CB3 BAN 17 
BAN C3  C3  C 0  1 N N N -4.991 53.041 13.254 -0.610 -1.018 0.399  C3  BAN 18 
BAN O3  O3  O 0  1 N N N -5.609 52.252 14.066 -0.975 -1.444 -0.696 O3  BAN 19 
BAN N4  N4  N 0  1 N N N -5.496 53.642 12.112 -1.404 -0.974 1.536  N4  BAN 20 
BAN CA4 CA4 C 0  1 N N N -6.870 53.361 11.809 -2.773 -1.435 1.550  CA4 BAN 21 
BAN C4  C4  C 0  1 N N N -6.788 53.904 10.223 -2.819 -2.906 1.915  C4  BAN 22 
BAN O4  O4  O 0  1 N N N -5.798 53.024 9.959  -1.804 -3.553 2.152  O4  BAN 23 
BAN C10 C10 C 0  1 Y N N ?      ?      ?      -4.589 -4.674 2.209  C10 BAN 24 
BAN C5  C5  C 0  1 Y N N ?      ?      ?      -5.946 -4.944 2.162  C5  BAN 25 
BAN C6  C6  C 0  1 Y N N ?      ?      ?      -6.395 -6.234 2.448  C6  BAN 26 
BAN C7  C7  C 0  1 Y N N ?      ?      ?      -5.481 -7.234 2.776  C7  BAN 27 
BAN C8  C8  C 0  1 Y N N ?      ?      ?      -4.117 -6.945 2.818  C8  BAN 28 
BAN C9  C9  C 0  1 Y N N ?      ?      ?      -3.668 -5.656 2.533  C9  BAN 29 
BAN N5  N5  N 1  1 N N N ?      ?      ?      -5.938 -8.547 3.066  N5  BAN 30 
BAN O5  O5  O -1 1 N N N ?      ?      ?      -7.169 -8.786 3.022  O5  BAN 31 
BAN O6  O6  O 0  1 N N N ?      ?      ?      -5.098 -9.432 3.358  O6  BAN 32 
BAN N2  N2  N 0  1 N N N ?      ?      ?      -4.133 -3.366 1.920  N2  BAN 33 
BAN H1  H1  H 0  1 N N N -5.780 52.355 21.121 6.553  -0.049 -2.433 H1  BAN 34 
BAN H2  H2  H 0  1 N N N -4.199 51.348 19.432 4.763  -1.289 -2.688 H2  BAN 35 
BAN H5  H5  H 0  1 N N N -4.647 53.888 17.427 3.166  -2.251 -1.752 H5  BAN 36 
BAN H6  6H  H 0  1 N N N -2.819 52.383 19.021 3.630  -4.355 0.430  H6  BAN 37 
BAN H7  7H  H 0  1 N N N -2.386 52.046 17.161 4.370  -4.552 -1.135 H7  BAN 38 
BAN H9  H9  H 0  1 N N N -0.339 51.705 17.340 1.229  -4.456 0.773  H9  BAN 39 
BAN H11 H11 H 0  1 N N N -1.998 55.248 18.977 2.974  -4.953 -3.134 H11 BAN 40 
BAN H13 H13 H 0  1 N N N 1.875  52.701 17.481 -0.897 -5.405 -0.063 H13 BAN 41 
BAN H15 H15 H 0  1 N N N 0.203  56.242 19.106 0.844  -5.900 -3.960 H15 BAN 42 
BAN H17 H17 H 0  1 N N N 2.128  54.978 18.315 -1.094 -6.128 -2.427 H17 BAN 43 
BAN H21 H21 H 0  1 N N N -3.711 51.793 15.548 1.599  -1.087 -1.202 H21 BAN 44 
BAN H22 H22 H 0  1 N N N -3.361 54.331 13.665 1.071  -0.613 1.680  H22 BAN 45 
BAN H23 3H2 H 0  1 N N N -2.725 52.805 12.045 0.482  1.267  -0.684 H23 BAN 46 
BAN H24 4H2 H 0  1 N N N -1.705 53.671 13.244 0.102  1.604  1.009  H24 BAN 47 
BAN H25 5H2 H 0  1 N N N -2.113 51.939 13.495 1.792  1.478  0.486  H25 BAN 48 
BAN H28 H28 H 0  1 N N N -4.936 54.236 11.534 -1.007 -0.643 2.410  H28 BAN 49 
BAN H29 9H2 H 0  1 N N N -7.155 52.304 11.916 -3.346 -0.855 2.280  H29 BAN 50 
BAN H39 9H3 H 0  1 N N N -7.634 53.812 12.459 -3.220 -1.299 0.561  H39 BAN 51 
BAN H33 H33 H 0  1 N N N ?      ?      ?      -6.668 -4.172 1.908  H33 BAN 52 
BAN H34 H34 H 0  1 N N N ?      ?      ?      -7.461 -6.445 2.411  H34 BAN 53 
BAN H36 H36 H 0  1 N N N ?      ?      ?      -3.393 -7.716 3.072  H36 BAN 54 
BAN H37 H37 H 0  1 N N N ?      ?      ?      -2.602 -5.442 2.569  H37 BAN 55 
BAN H8  H8  H 0  1 N N N ?      ?      ?      -4.862 -2.693 1.690  H8  BAN 56 
# 
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 
BAN OH1 N1  SING N N 1  
BAN OH1 H1  SING N N 2  
BAN N1  C1  SING N N 3  
BAN N1  H2  SING N N 4  
BAN C1  O1  DOUB N N 5  
BAN C1  CA2 SING N N 6  
BAN CA2 CB2 SING N N 7  
BAN CA2 C2  SING N N 8  
BAN CA2 H5  SING N N 9  
BAN CB2 CG2 SING N N 10 
BAN CB2 H6  SING N N 11 
BAN CB2 H7  SING N N 12 
BAN CG2 CD1 DOUB Y N 13 
BAN CG2 CD2 SING Y N 14 
BAN CD1 CE1 SING Y N 15 
BAN CD1 H9  SING N N 16 
BAN CD2 CE2 DOUB Y N 17 
BAN CD2 H11 SING N N 18 
BAN CE1 CZ2 DOUB Y N 19 
BAN CE1 H13 SING N N 20 
BAN CE2 CZ2 SING Y N 21 
BAN CE2 H15 SING N N 22 
BAN CZ2 H17 SING N N 23 
BAN C2  O2  DOUB N N 24 
BAN C2  N3  SING N N 25 
BAN N3  CA3 SING N N 26 
BAN N3  H21 SING N N 27 
BAN CA3 CB3 SING N N 28 
BAN CA3 C3  SING N N 29 
BAN CA3 H22 SING N N 30 
BAN CB3 H23 SING N N 31 
BAN CB3 H24 SING N N 32 
BAN CB3 H25 SING N N 33 
BAN C3  O3  DOUB N N 34 
BAN C3  N4  SING N N 35 
BAN N4  CA4 SING N N 36 
BAN N4  H28 SING N N 37 
BAN CA4 C4  SING N N 38 
BAN CA4 H29 SING N N 39 
BAN CA4 H39 SING N N 40 
BAN C4  O4  DOUB N N 41 
BAN C4  N2  SING N N 42 
BAN C10 C5  SING Y N 43 
BAN C10 C9  DOUB Y N 44 
BAN C10 N2  SING N N 45 
BAN C5  C6  DOUB Y N 46 
BAN C5  H33 SING N N 47 
BAN C6  C7  SING Y N 48 
BAN C6  H34 SING N N 49 
BAN C7  C8  DOUB Y N 50 
BAN C7  N5  SING N N 51 
BAN C8  C9  SING Y N 52 
BAN C8  H36 SING N N 53 
BAN C9  H37 SING N N 54 
BAN N5  O5  SING N N 55 
BAN N5  O6  DOUB N N 56 
BAN N2  H8  SING N N 57 
# 
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 
BAN SMILES           ACDLabs              10.04 O=C(Nc1ccc(cc1)[N+]([O-])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)C                                                                                                                                              
BAN InChI            InChI                1.02b InChI=1/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1/f/h22-25H 
BAN InChIKey         InChI                1.02b TZWQPWGUQCSKDW-QFRDCSNNDJ                                                                                                                                                                                     
BAN SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O                                                                                                                                      
BAN SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O                                                                                                                                        
BAN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO                                                                                                                                         
BAN SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO                                                                                                                                              
# 
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 
BAN "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-L-alanyl-N-(4-nitrophenyl)glycinamide                                
BAN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-N'-[(2S)-1-[[2-[(4-nitrophenyl)amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)propanediamide" 
# 
