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 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 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 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-]" NIP InChI InChI 1.03 "InChI=1S/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" NIP InChIKey InChI 1.03 LKGGMBQFWIIXJM-UHFFFAOYSA-M # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIP "Create component" 1999-07-08 RCSB NIP "Modify descriptor" 2011-06-04 RCSB #