data_NIP
# 
_chem_comp.id                                    NIP 
_chem_comp.name                                  "4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 I N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        435.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIP 
_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        1A6W 
_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 
NIP C1   C1   C 0  1 Y N N 42.777 12.748 2.066  6.267  3.838  6.081 C1   NIP 1  
NIP C2   C2   C 0  1 Y N N 41.791 12.799 3.036  7.602  3.612  6.384 C2   NIP 2  
NIP C3   C3   C 0  1 Y N N 40.830 11.779 3.120  8.274  4.496  7.228 C3   NIP 3  
NIP N3   N3   N 1  1 N N N 39.790 11.903 4.141  9.642  4.256  7.532 N3   NIP 4  
NIP O3A  O3A  O -1 1 N N N 39.287 12.964 4.591  10.207 3.254  7.033 O3A  NIP 5  
NIP O3B  O3B  O 0  1 N N N 39.170 10.837 4.401  10.243 5.053  8.291 O3B  NIP 6  
NIP C4   C4   C 0  1 Y N N 40.950 10.658 2.253  7.603  5.597  7.760 C4   NIP 7  
NIP O4   O4   O 0  1 N N N 40.037 9.590  2.368  8.276  6.453  8.586 O4   NIP 8  
NIP C5   C5   C 0  1 Y N N 41.946 10.529 1.286  6.261  5.814  7.449 C5   NIP 9  
NIP I5   I5   I 0  1 N N N 42.097 8.916  -0.005 5.207  7.449  8.216 I5   NIP 10 
NIP C6   C6   C 0  1 Y N N 42.842 11.629 1.241  5.589  4.930  6.605 C6   NIP 11 
NIP C7   C7   C 0  1 N N N 43.700 13.908 2.054  5.542  2.883  5.170 C7   NIP 12 
NIP C8   C8   C 0  1 N N N 43.332 14.914 1.007  5.632  3.265  3.705 C8   NIP 13 
NIP O8   O8   O 0  1 N N N 42.528 15.828 1.258  6.692  3.362  3.093 O8   NIP 14 
NIP N9   N9   N 0  1 N N N 43.789 14.688 -0.189 4.375  3.493  3.159 N9   NIP 15 
NIP C10  C10  C 0  1 N N N 43.369 15.485 -1.276 4.183  3.876  1.781 C10  NIP 16 
NIP C11  C11  C 0  1 N N N 43.204 14.735 -2.606 4.200  5.395  1.635 C11  NIP 17 
NIP C12  C12  C 0  1 N N N ?      ?      ?      3.069  6.076  2.414 C12  NIP 18 
NIP C13  C13  C 0  1 N N N ?      ?      ?      3.125  7.598  2.252 C13  NIP 19 
NIP C14  C14  C 0  1 N N N ?      ?      ?      2.025  8.306  3.038 C14  NIP 20 
NIP C15  C15  C 0  1 N N N ?      ?      ?      1.950  9.829  2.888 C15  NIP 21 
NIP O15  O15  O 0  1 N N N ?      ?      ?      2.848  10.368 2.186 O15  NIP 22 
NIP O16  O16  O -1 1 N N N ?      ?      ?      0.971  10.362 3.486 O16  NIP 23 
NIP H2   H2   H 0  1 N N N 41.761 13.626 3.730  8.119  2.750  5.966 H2   NIP 24 
NIP HO4  HO4  H 0  1 N N N 39.832 9.254  1.504  7.684  7.162  8.881 HO4  NIP 25 
NIP H6   H6   H 0  1 N N N 43.636 11.595 0.510  4.543  5.087  6.353 H6   NIP 26 
NIP H71  1H7  H 0  1 N N N 43.661 14.397 3.039  5.950  1.872  5.297 H71  NIP 27 
NIP H72  2H7  H 0  1 N N N 44.710 13.535 1.826  4.483  2.831  5.454 H72  NIP 28 
NIP HN9  HN9  H 0  1 N N N 44.442 13.945 -0.340 3.558  3.385  3.754 HN9  NIP 29 
NIP H101 1H10 H 0  0 N N N 42.393 15.919 -1.014 3.241  3.460  1.411 H101 NIP 30 
NIP H102 2H10 H 0  0 N N N 44.160 16.232 -1.437 4.991  3.444  1.182 H102 NIP 31 
NIP H111 1H11 H 0  0 N N N 43.364 15.393 -3.473 4.100  5.643  0.571 H111 NIP 32 
NIP H112 2H11 H 0  0 N N N 43.936 13.927 -2.749 5.167  5.791  1.968 H112 NIP 33 
NIP H121 1H12 H 0  0 N N N ?      ?      ?      2.102  5.705  2.053 H121 NIP 34 
NIP H122 2H12 H 0  0 N N N ?      ?      ?      3.139  5.812  3.475 H122 NIP 35 
NIP H131 1H13 H 0  0 N N N ?      ?      ?      4.111  7.969  2.558 H131 NIP 36 
NIP H132 2H13 H 0  0 N N N ?      ?      ?      3.010  7.849  1.190 H132 NIP 37 
NIP H141 1H14 H 0  0 N N N ?      ?      ?      2.117  8.055  4.102 H141 NIP 38 
NIP H142 2H14 H 0  0 N N N ?      ?      ?      1.055  7.916  2.704 H142 NIP 39 
# 
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 
NIP C1  C2   DOUB Y N 1  
NIP C1  C6   SING Y N 2  
NIP C1  C7   SING N N 3  
NIP C2  C3   SING Y N 4  
NIP C2  H2   SING N N 5  
NIP C3  N3   SING N N 6  
NIP C3  C4   DOUB Y N 7  
NIP N3  O3A  SING N N 8  
NIP N3  O3B  DOUB N N 9  
NIP C4  O4   SING N N 10 
NIP C4  C5   SING Y N 11 
NIP O4  HO4  SING N N 12 
NIP C5  I5   SING N N 13 
NIP C5  C6   DOUB Y N 14 
NIP C6  H6   SING N N 15 
NIP C7  C8   SING N N 16 
NIP C7  H71  SING N N 17 
NIP C7  H72  SING N N 18 
NIP C8  O8   DOUB N N 19 
NIP C8  N9   SING N N 20 
NIP N9  C10  SING N N 21 
NIP N9  HN9  SING N N 22 
NIP C10 C11  SING N N 23 
NIP C10 H101 SING N N 24 
NIP C10 H102 SING N N 25 
NIP C11 C12  SING N N 26 
NIP C11 H111 SING N N 27 
NIP C11 H112 SING N N 28 
NIP C12 C13  SING N N 29 
NIP C12 H121 SING N N 30 
NIP C12 H122 SING N N 31 
NIP C13 C14  SING N N 32 
NIP C13 H131 SING N N 33 
NIP C13 H132 SING N N 34 
NIP C14 C15  SING N N 35 
NIP C14 H141 SING N N 36 
NIP C14 H142 SING N N 37 
NIP C15 O15  DOUB N N 38 
NIP C15 O16  SING N N 39 
# 
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 
NIP SMILES           ACDLabs              10.04 Ic1cc(cc([N+]([O-])=O)c1O)CC(=O)NCCCCCC([O-])=O                                                                                                   
NIP InChI            InChI                1.02b InChI=1/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1/fC14H16IN2O6/h16H/q-1 
NIP InChIKey         InChI                1.02b LKGGMBQFWIIXJM-KZIUYWBKCC                                                                                                                         
NIP SMILES_CANONICAL CACTVS               3.341 Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O                                                                                                   
NIP SMILES           CACTVS               3.341 Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O                                                                                                   
NIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]                                                                                                 
NIP SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]                                                                                                 
# 
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 
NIP "SYSTEMATIC NAME" ACDLabs              10.04 6-{[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino}hexanoate    
NIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[2-(4-hydroxy-3-iodo-5-nitro-phenyl)ethanoylamino]hexanoate 
# 
