data_RAI
# 
_chem_comp.id                                    RAI 
_chem_comp.name                                  "1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N4 O5" 
_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                        322.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1B9T 
_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 
RAI C1   C1   C 0 1 Y N N 33.835 -9.719  64.605 -1.892 0.028  0.732  C1   RAI 1  
RAI C2   C2   C 0 1 Y N N 32.530 -9.464  64.087 -0.759 0.280  -0.031 C2   RAI 2  
RAI C3   C3   C 0 1 Y N N 31.460 -10.344 64.457 0.477  0.470  0.589  C3   RAI 3  
RAI C4   C4   C 0 1 Y N N 31.701 -11.443 65.309 0.572  0.418  1.967  C4   RAI 4  
RAI C5   C5   C 0 1 Y N N 32.986 -11.700 65.815 -0.569 0.169  2.734  C5   RAI 5  
RAI C6   C6   C 0 1 Y N N 34.063 -10.825 65.459 -1.802 -0.025 2.106  C6   RAI 6  
RAI C10  C10  C 0 1 N N N 33.209 -12.862 66.694 -0.472 0.112  4.205  C10  RAI 7  
RAI O11  O11  O 0 1 N N N 32.125 -13.620 66.952 -1.573 -0.127 4.943  O11  RAI 8  
RAI N12  N12  N 0 1 N N N 30.179 -10.161 64.013 1.618  0.720  -0.183 N12  RAI 9  
RAI C13  C13  C 0 1 N N N 29.299 -11.045 63.512 2.804  0.089  0.116  C13  RAI 10 
RAI N14  N14  N 0 1 N N N 29.733 -12.173 62.909 2.840  -0.874 1.097  N14  RAI 11 
RAI N15  N15  N 0 1 N N N 32.274 -8.376  63.237 -0.855 0.334  -1.423 N15  RAI 12 
RAI C16  C16  C 0 1 N N N 32.445 -8.352  61.731 -0.683 -0.822 -2.310 C16  RAI 13 
RAI C17  C17  C 0 1 N N N 32.202 -6.847  61.401 -1.299 -0.396 -3.663 C17  RAI 14 
RAI C18  C18  C 0 1 N N N 31.580 -6.186  62.627 -1.155 1.141  -3.603 C18  RAI 15 
RAI C19  C19  C 0 1 N N N 31.799 -7.196  63.730 -1.112 1.452  -2.123 C19  RAI 16 
RAI C24  C24  C 0 1 N N N 31.367 -9.238  61.021 0.800  -1.150 -2.484 C24  RAI 17 
RAI O25  O25  O 0 1 N N N 31.670 -9.445  59.641 1.484  -0.007 -3.000 O25  RAI 18 
RAI C28  C28  C 0 1 N N N 33.876 -8.844  61.288 -1.431 -2.031 -1.745 C28  RAI 19 
RAI O29  O29  O 0 1 N N N 34.443 -7.965  60.361 -0.871 -2.389 -0.480 O29  RAI 20 
RAI O32  O32  O 0 1 N N N 34.281 -13.110 67.140 0.600  0.281  4.750  O32  RAI 21 
RAI N33  N33  N 0 1 N N N 27.997 -10.780 63.621 3.892  0.404  -0.527 N33  RAI 22 
RAI O34  O34  O 0 1 N N N 31.558 -6.948  64.906 -1.284 2.551  -1.639 O34  RAI 23 
RAI H1   H1   H 0 1 N N N 34.675 -9.054  64.342 -2.846 -0.122 0.249  H1   RAI 24 
RAI H4   H4   H 0 1 N N N 30.869 -12.113 65.584 1.526  0.568  2.450  H4   RAI 25 
RAI H6   H6   H 0 1 N N N 35.079 -11.005 65.847 -2.685 -0.217 2.697  H6   RAI 26 
RAI H11  H11  H 0 1 N N N 32.268 -14.368 67.518 -1.510 -0.165 5.908  H11  RAI 27 
RAI H12  H12  H 0 1 N N N 30.246 -9.427  63.307 1.573  1.337  -0.929 H12  RAI 28 
RAI H141 1H14 H 0 0 N N N 29.065 -12.843 62.528 3.676  -1.319 1.308  H141 RAI 29 
RAI H142 2H14 H 0 0 N N N 30.349 -12.665 63.555 2.032  -1.106 1.579  H142 RAI 30 
RAI H171 1H17 H 0 0 N N N 33.125 -6.327  61.054 -2.347 -0.687 -3.728 H171 RAI 31 
RAI H172 2H17 H 0 0 N N N 31.593 -6.701  60.478 -0.729 -0.809 -4.495 H172 RAI 32 
RAI H181 1H18 H 0 0 N N N 31.974 -5.167  62.850 -2.013 1.624  -4.069 H181 RAI 33 
RAI H182 2H18 H 0 0 N N N 30.517 -5.874  62.492 -0.230 1.457  -4.086 H182 RAI 34 
RAI H241 1H24 H 0 0 N N N 31.224 -10.207 61.553 1.227  -1.424 -1.519 H241 RAI 35 
RAI H242 2H24 H 0 0 N N N 30.344 -8.813  61.151 0.909  -1.983 -3.178 H242 RAI 36 
RAI H25  H25  H 0 1 N N N 31.015 -9.982  59.210 2.414  -0.256 -3.094 H25  RAI 37 
RAI H281 1H28 H 0 0 N N N 34.545 -9.004  62.165 -2.484 -1.779 -1.618 H281 RAI 38 
RAI H282 2H28 H 0 0 N N N 33.849 -9.889  60.900 -1.339 -2.870 -2.434 H282 RAI 39 
RAI H29  H29  H 0 1 N N N 35.305 -8.261  60.094 -1.370 -3.153 -0.159 H29  RAI 40 
RAI H33  H33  H 0 1 N N N 27.674 -9.815  63.537 3.853  1.031  -1.267 H33  RAI 41 
# 
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 
RAI C1  C2   DOUB Y N 1  
RAI C1  C6   SING Y N 2  
RAI C1  H1   SING N N 3  
RAI C2  C3   SING Y N 4  
RAI C2  N15  SING N N 5  
RAI C3  C4   DOUB Y N 6  
RAI C3  N12  SING N N 7  
RAI C4  C5   SING Y N 8  
RAI C4  H4   SING N N 9  
RAI C5  C6   DOUB Y N 10 
RAI C5  C10  SING N N 11 
RAI C6  H6   SING N N 12 
RAI C10 O11  SING N N 13 
RAI C10 O32  DOUB N N 14 
RAI O11 H11  SING N N 15 
RAI N12 C13  SING N N 16 
RAI N12 H12  SING N N 17 
RAI C13 N14  SING N N 18 
RAI C13 N33  DOUB N N 19 
RAI N14 H141 SING N N 20 
RAI N14 H142 SING N N 21 
RAI N15 C16  SING N N 22 
RAI N15 C19  SING N N 23 
RAI C16 C17  SING N N 24 
RAI C16 C24  SING N N 25 
RAI C16 C28  SING N N 26 
RAI C17 C18  SING N N 27 
RAI C17 H171 SING N N 28 
RAI C17 H172 SING N N 29 
RAI C18 C19  SING N N 30 
RAI C18 H181 SING N N 31 
RAI C18 H182 SING N N 32 
RAI C19 O34  DOUB N N 33 
RAI C24 O25  SING N N 34 
RAI C24 H241 SING N N 35 
RAI C24 H242 SING N N 36 
RAI O25 H25  SING N N 37 
RAI C28 O29  SING N N 38 
RAI C28 H281 SING N N 39 
RAI C28 H282 SING N N 40 
RAI O29 H29  SING N N 41 
RAI N33 H33  SING N N 42 
# 
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 
RAI SMILES           ACDLabs              10.04 O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CO)CO)NC(=[N@H])N                                                                                                                
RAI InChI            InChI                1.02b InChI=1/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)/f/h15,17,22H,16H2/b15-13- 
RAI InChIKey         InChI                1.02b IRNYFKBSAARAHR-QDRKYQMDDM                                                                                                                                     
RAI SMILES_CANONICAL CACTVS               3.341 NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O                                                                                                                      
RAI SMILES           CACTVS               3.341 NC(=N)Nc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O                                                                                                                      
RAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO                                                                                                                    
RAI SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)NC(=N)N)N2C(=O)CCC2(CO)CO                                                                                                                    
# 
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 
RAI "SYSTEMATIC NAME" ACDLabs              10.04 "4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-carbamimidamidobenzoic acid"   
RAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-carbamimidamido-benzoic acid" 
# 
