data_SHH
# 
_chem_comp.id                                    SHH 
_chem_comp.name                                  "OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SAHA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-30 
_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                        264.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SHH 
_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        1C3S 
_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 
SHH O1   O1   O 0 1 N N N 24.578 33.295 53.458 0.174  -0.003 8.659  O1   SHH 1  
SHH O2   O2   O 0 1 N N N 24.294 35.218 51.444 -1.081 0.337  6.330  O2   SHH 2  
SHH N1   N1   N 0 1 N N N 24.578 33.085 52.069 0.786  -0.202 7.398  N1   SHH 3  
SHH C1   C1   C 0 1 N N N 24.063 34.053 51.246 0.079  -0.008 6.267  C1   SHH 4  
SHH C2   C2   C 0 1 N N N 23.090 33.625 50.259 0.731  -0.220 4.925  C2   SHH 5  
SHH C3   C3   C 0 1 N N N 23.548 33.781 48.816 -0.282 0.065  3.815  C3   SHH 6  
SHH C4   C4   C 0 1 N N N 22.498 33.274 47.852 0.379  -0.149 2.452  C4   SHH 7  
SHH C5   C5   C 0 1 N N N 21.590 34.413 47.455 -0.634 0.136  1.342  C5   SHH 8  
SHH C6   C6   C 0 1 N N N 21.061 34.017 46.092 0.027  -0.078 -0.019 C6   SHH 9  
SHH C7   C7   C 0 1 N N N 19.754 34.714 45.787 -0.986 0.207  -1.129 C7   SHH 10 
SHH C8   C8   C 0 1 N N N 19.960 35.720 44.693 -0.334 -0.004 -2.472 C8   SHH 11 
SHH O3   O3   O 0 1 N N N 20.381 35.467 43.575 0.826  -0.350 -2.534 O3   SHH 12 
SHH N2   N2   N 0 1 N N N 19.591 36.956 45.085 -1.041 0.189  -3.602 N2   SHH 13 
SHH C9   C9   C 0 1 Y N N 19.842 38.330 44.507 -0.407 0.105  -4.847 C9   SHH 14 
SHH C10  C10  C 0 1 Y N N 19.243 39.431 45.215 0.914  0.506  -4.983 C10  SHH 15 
SHH C11  C11  C 0 1 Y N N 19.423 40.804 44.727 1.537  0.421  -6.213 C11  SHH 16 
SHH C12  C12  C 0 1 Y N N 20.169 41.085 43.545 0.845  -0.061 -7.308 C12  SHH 17 
SHH C13  C13  C 0 1 Y N N 20.755 39.942 42.827 -0.471 -0.461 -7.176 C13  SHH 18 
SHH C14  C14  C 0 1 Y N N 20.612 38.546 43.304 -1.098 -0.385 -5.948 C14  SHH 19 
SHH HO1  HO1  H 0 1 N N N 24.934 32.624 54.028 0.845  -0.194 9.329  HO1  SHH 20 
SHH HN1  HN1  H 0 1 N N N 24.952 32.229 51.658 1.714  -0.479 7.348  HN1  SHH 21 
SHH H21  1H2  H 0 1 N N N 22.773 32.573 50.455 1.581  0.454  4.823  H21  SHH 22 
SHH H22  2H2  H 0 1 N N N 22.118 34.149 50.417 1.074  -1.251 4.846  H22  SHH 23 
SHH H31  1H3  H 0 1 N N N 23.838 34.833 48.589 -1.132 -0.608 3.917  H31  SHH 24 
SHH H32  2H3  H 0 1 N N N 24.534 33.290 48.643 -0.625 1.097  3.893  H32  SHH 25 
SHH H41  1H4  H 0 1 N N N 22.947 32.765 46.967 1.229  0.524  2.351  H41  SHH 26 
SHH H42  2H4  H 0 1 N N N 21.931 32.406 48.263 0.722  -1.181 2.374  H42  SHH 27 
SHH H51  1H5  H 0 1 N N N 20.795 34.643 48.202 -1.484 -0.537 1.444  H51  SHH 28 
SHH H52  2H5  H 0 1 N N N 22.078 35.415 47.480 -0.977 1.168  1.421  H52  SHH 29 
SHH H61  1H6  H 0 1 N N N 21.816 34.195 45.291 0.877  0.595  -0.121 H61  SHH 30 
SHH H62  2H6  H 0 1 N N N 20.967 32.910 45.995 0.370  -1.110 -0.098 H62  SHH 31 
SHH H71  1H7  H 0 1 N N N 18.939 33.991 45.545 -1.836 -0.467 -1.028 H71  SHH 32 
SHH H72  2H7  H 0 1 N N N 19.299 35.170 46.697 -1.329 1.238  -1.051 H72  SHH 33 
SHH HN2  HN2  H 0 1 N N N 19.045 36.834 45.938 -1.989 0.388  -3.553 HN2  SHH 34 
SHH H101 1H10 H 0 0 N N N 18.651 39.224 46.122 1.455  0.884  -4.128 H101 SHH 35 
SHH H111 1H11 H 0 0 N N N 18.980 41.656 45.269 2.565  0.733  -6.320 H111 SHH 36 
SHH H121 1H12 H 0 0 N N N 20.286 42.127 43.205 1.334  -0.127 -8.269 H121 SHH 37 
SHH H131 1H13 H 0 0 N N N 21.320 40.138 41.900 -1.009 -0.838 -8.033 H131 SHH 38 
SHH H141 1H14 H 0 0 N N N 21.066 37.690 42.777 -2.127 -0.697 -5.845 H141 SHH 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 
SHH O1  N1   SING N N 1  
SHH O1  HO1  SING N N 2  
SHH O2  C1   DOUB N N 3  
SHH N1  C1   SING N N 4  
SHH N1  HN1  SING N N 5  
SHH C1  C2   SING N N 6  
SHH C2  C3   SING N N 7  
SHH C2  H21  SING N N 8  
SHH C2  H22  SING N N 9  
SHH C3  C4   SING N N 10 
SHH C3  H31  SING N N 11 
SHH C3  H32  SING N N 12 
SHH C4  C5   SING N N 13 
SHH C4  H41  SING N N 14 
SHH C4  H42  SING N N 15 
SHH C5  C6   SING N N 16 
SHH C5  H51  SING N N 17 
SHH C5  H52  SING N N 18 
SHH C6  C7   SING N N 19 
SHH C6  H61  SING N N 20 
SHH C6  H62  SING N N 21 
SHH C7  C8   SING N N 22 
SHH C7  H71  SING N N 23 
SHH C7  H72  SING N N 24 
SHH C8  O3   DOUB N N 25 
SHH C8  N2   SING N N 26 
SHH N2  C9   SING N N 27 
SHH N2  HN2  SING N N 28 
SHH C9  C10  DOUB Y N 29 
SHH C9  C14  SING Y N 30 
SHH C10 C11  SING Y N 31 
SHH C10 H101 SING N N 32 
SHH C11 C12  DOUB Y N 33 
SHH C11 H111 SING N N 34 
SHH C12 C13  SING Y N 35 
SHH C12 H121 SING N N 36 
SHH C13 C14  DOUB Y N 37 
SHH C13 H131 SING N N 38 
SHH C14 H141 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 
SHH SMILES           ACDLabs              10.04 O=C(Nc1ccccc1)CCCCCCC(=O)NO                                                                                                      
SHH InChI            InChI                1.02b InChI=1/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/f/h15-16H 
SHH InChIKey         InChI                1.02b WAEXFXRVDQXREF-LUXCBXFACF                                                                                                        
SHH SMILES_CANONICAL CACTVS               3.341 ONC(=O)CCCCCCC(=O)Nc1ccccc1                                                                                                      
SHH SMILES           CACTVS               3.341 ONC(=O)CCCCCCC(=O)Nc1ccccc1                                                                                                      
SHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)CCCCCCC(=O)NO                                                                                                    
SHH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NC(=O)CCCCCCC(=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 
SHH "SYSTEMATIC NAME" ACDLabs              10.04 "N-hydroxy-N'-phenyloctanediamide"  
SHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-N'-phenyl-octanediamide" 
# 
