data_ADD
# 
_chem_comp.id                                    ADD 
_chem_comp.name                                  "2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H33 N O3" 
_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                    2009-01-07 
_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                        335.481 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     ADD 
_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        1FJM 
_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 
ADD C1    C1    C 0 1 N N N 90.250  23.536 25.231 0.569  0.208  7.102  C1    ADD 1  
ADD O1    O1    O 0 1 N N N 90.765  22.596 24.622 1.642  0.721  6.894  O1    ADD 2  
ADD O2    O2    O 0 1 N Y N 88.924  23.679 25.452 0.164  -0.012 8.363  O2    ADD 3  
ADD C2    C2    C 0 1 N N S 91.099  24.681 25.801 -0.315 -0.184 5.947  C2    ADD 4  
ADD CM2   CM2   C 0 1 N N N 92.392  24.081 26.379 -1.645 0.565  6.045  CM2   ADD 5  
ADD C3    C3    C 0 1 N N S 91.417  25.694 24.691 0.376  0.173  4.630  C3    ADD 6  
ADD N3    N3    N 0 1 N N N 90.183  26.414 24.287 1.653  -0.547 4.536  N3    ADD 7  
ADD C4    C4    C 0 1 N N N 92.488  26.642 25.107 -0.521 -0.226 3.457  C4    ADD 8  
ADD C5    C5    C 0 1 N N N 93.664  26.675 24.488 0.170  0.131  2.140  C5    ADD 9  
ADD C6    C6    C 0 1 N N R 94.753  27.588 24.804 -0.727 -0.267 0.968  C6    ADD 10 
ADD CM6   CM6   C 0 1 N N N 94.816  27.993 26.257 -2.057 0.482  1.065  CM6   ADD 11 
ADD C7    C7    C 0 1 N N N 95.748  27.791 23.911 -0.035 0.090  -0.348 C7    ADD 12 
ADD C8    C8    C 0 1 N N S 96.904  28.743 24.061 -0.933 -0.308 -1.521 C8    ADD 13 
ADD CM8   CM8   C 0 1 N N N 96.884  29.757 22.919 -1.193 -1.815 -1.475 CM8   ADD 14 
ADD C9    C9    C 0 1 N N S 98.225  27.951 24.066 -0.241 0.049  -2.838 C9    ADD 15 
ADD O9    O9    O 0 1 N N N 99.301  28.832 24.290 1.000  -0.651 -2.929 O9    ADD 16 
ADD CM9   CM9   C 0 1 N N N 100.344 28.673 23.341 1.880  0.167  -3.702 CM9   ADD 17 
ADD "C'"  "C'"  C 0 1 N N N 98.242  26.862 25.154 -1.139 -0.349 -4.011 "C'"  ADD 18 
ADD "C1'" "C1'" C 0 1 Y N N 99.511  26.060 25.095 -0.458 0.003  -5.308 "C1'" ADD 19 
ADD "C2'" "C2'" C 0 1 Y N N 99.932  25.479 23.889 0.367  -0.916 -5.927 "C2'" ADD 20 
ADD "C3'" "C3'" C 0 1 Y N N 101.098 24.724 23.842 0.992  -0.593 -7.117 "C3'" ADD 21 
ADD "C4'" "C4'" C 0 1 Y N N 101.836 24.520 24.991 0.791  0.649  -7.687 "C4'" ADD 22 
ADD "C5'" "C5'" C 0 1 Y N N 101.440 25.100 26.180 -0.034 1.569  -7.068 "C5'" ADD 23 
ADD "C6'" "C6'" C 0 1 Y N N 100.284 25.873 26.234 -0.662 1.244  -5.881 "C6'" ADD 24 
ADD HO2   HO2   H 0 1 N N N 88.527  24.403 25.921 0.731  0.239  9.104  HO2   ADD 25 
ADD H2    H2    H 0 1 N Y N 90.544  25.215 26.606 -0.500 -1.258 5.980  H2    ADD 26 
ADD HM21  1HM2  H 0 0 N N N 93.008  24.912 26.793 -1.460 1.638  6.012  HM21  ADD 27 
ADD HM22  2HM2  H 0 0 N N N 92.195  23.278 27.127 -2.285 0.280  5.209  HM22  ADD 28 
ADD HM23  3HM2  H 0 0 N N N 92.948  23.462 25.636 -2.138 0.310  6.983  HM23  ADD 29 
ADD H3    H3    H 0 1 N N N 91.803  25.134 23.807 0.561  1.246  4.597  H3    ADD 30 
ADD HN31  1HN3  H 0 0 N N N 90.394  27.086 23.549 1.434  -1.531 4.571  HN31  ADD 31 
ADD HN32  2HN3  H 0 0 N N N 89.719  26.852 25.082 2.022  -0.364 3.615  HN32  ADD 32 
ADD H41   1H4   H 0 1 N N N 92.061  27.671 25.088 -1.468 0.308  3.527  H41   ADD 33 
ADD H42   2H4   H 0 1 N N N 92.677  26.490 26.195 -0.706 -1.299 3.490  H42   ADD 34 
ADD H51   1H5   H 0 1 N N N 94.084  25.643 24.545 1.118  -0.402 2.071  H51   ADD 35 
ADD H52   2H5   H 0 1 N N N 93.449  26.797 23.400 0.355  1.205  2.107  H52   ADD 36 
ADD H6    H6    H 0 1 N N N 94.608  28.611 24.387 -0.912 -1.340 1.001  H6    ADD 37 
ADD HM61  1HM6  H 0 0 N N N 95.650  28.692 26.499 -1.872 1.556  1.032  HM61  ADD 38 
ADD HM62  2HM6  H 0 0 N N N 93.840  28.420 26.586 -2.697 0.198  0.230  HM62  ADD 39 
ADD HM63  3HM6  H 0 0 N N N 94.858  27.091 26.912 -2.550 0.227  2.004  HM63  ADD 40 
ADD H71   1H7   H 0 1 N N N 96.193  26.789 23.707 0.912  -0.443 -0.418 H71   ADD 41 
ADD H72   2H7   H 0 1 N N N 95.253  28.051 22.946 0.149  1.164  -0.381 H72   ADD 42 
ADD H8    H8    H 0 1 N N N 96.816  29.294 25.025 -1.880 0.225  -1.451 H8    ADD 43 
ADD HM81  1HM8  H 0 0 N N N 97.740  30.462 23.030 -0.245 -2.349 -1.544 HM81  ADD 44 
ADD HM82  2HM8  H 0 0 N N N 96.872  29.264 21.919 -1.686 -2.070 -0.536 HM82  ADD 45 
ADD HM83  3HM8  H 0 0 N N N 95.907  30.289 22.846 -1.832 -2.099 -2.310 HM83  ADD 46 
ADD H9    H9    H 0 1 N N N 98.320  27.453 23.072 -0.056 1.123  -2.871 H9    ADD 47 
ADD HM91  1HM9  H 0 0 N N N 101.195 29.370 23.518 2.846  -0.328 -3.799 HM91  ADD 48 
ADD HM92  2HM9  H 0 0 N N N 100.693 27.615 23.304 1.453  0.327  -4.692 HM92  ADD 49 
ADD HM93  3HM9  H 0 0 N N N 99.956  28.770 22.300 2.013  1.128  -3.204 HM93  ADD 50 
ADD "H'1" "1H'" H 0 1 N N N 98.074  27.292 26.168 -1.324 -1.423 -3.978 "H'1" ADD 51 
ADD "H'2" "2H'" H 0 1 N N N 97.340  26.209 25.095 -2.086 0.184  -3.941 "H'2" ADD 52 
ADD "H2'" "H2'" H 0 1 N N N 99.340  25.617 22.968 0.524  -1.888 -5.481 "H2'" ADD 53 
ADD "H3'" "H3'" H 0 1 N N N 101.438 24.285 22.889 1.637  -1.311 -7.601 "H3'" ADD 54 
ADD "H4'" "H4'" H 0 1 N N N 102.742 23.893 24.959 1.280  0.902  -8.617 "H4'" ADD 55 
ADD "H5'" "H5'" H 0 1 N N N 102.047 24.945 27.087 -0.190 2.540  -7.514 "H5'" ADD 56 
ADD "H6'" "H6'" H 0 1 N N N 99.978  26.340 27.185 -1.308 1.962  -5.397 "H6'" ADD 57 
# 
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 
ADD C1    O1    DOUB N N 1  
ADD C1    O2    SING N N 2  
ADD C1    C2    SING N N 3  
ADD O2    HO2   SING N N 4  
ADD C2    CM2   SING N N 5  
ADD C2    C3    SING N N 6  
ADD C2    H2    SING N N 7  
ADD CM2   HM21  SING N N 8  
ADD CM2   HM22  SING N N 9  
ADD CM2   HM23  SING N N 10 
ADD C3    N3    SING N N 11 
ADD C3    C4    SING N N 12 
ADD C3    H3    SING N N 13 
ADD N3    HN31  SING N N 14 
ADD N3    HN32  SING N N 15 
ADD C4    C5    SING N N 16 
ADD C4    H41   SING N N 17 
ADD C4    H42   SING N N 18 
ADD C5    C6    SING N N 19 
ADD C5    H51   SING N N 20 
ADD C5    H52   SING N N 21 
ADD C6    CM6   SING N N 22 
ADD C6    C7    SING N N 23 
ADD C6    H6    SING N N 24 
ADD CM6   HM61  SING N N 25 
ADD CM6   HM62  SING N N 26 
ADD CM6   HM63  SING N N 27 
ADD C7    C8    SING N N 28 
ADD C7    H71   SING N N 29 
ADD C7    H72   SING N N 30 
ADD C8    CM8   SING N N 31 
ADD C8    C9    SING N N 32 
ADD C8    H8    SING N N 33 
ADD CM8   HM81  SING N N 34 
ADD CM8   HM82  SING N N 35 
ADD CM8   HM83  SING N N 36 
ADD C9    O9    SING N N 37 
ADD C9    "C'"  SING N N 38 
ADD C9    H9    SING N N 39 
ADD O9    CM9   SING N N 40 
ADD CM9   HM91  SING N N 41 
ADD CM9   HM92  SING N N 42 
ADD CM9   HM93  SING N N 43 
ADD "C'"  "C1'" SING N N 44 
ADD "C'"  "H'1" SING N N 45 
ADD "C'"  "H'2" SING N N 46 
ADD "C1'" "C2'" DOUB Y N 47 
ADD "C1'" "C6'" SING Y N 48 
ADD "C2'" "C3'" SING Y N 49 
ADD "C2'" "H2'" SING N N 50 
ADD "C3'" "C4'" DOUB Y N 51 
ADD "C3'" "H3'" SING N N 52 
ADD "C4'" "C5'" SING Y N 53 
ADD "C4'" "H4'" SING N N 54 
ADD "C5'" "C6'" DOUB Y N 55 
ADD "C5'" "H5'" SING N N 56 
ADD "C6'" "H6'" 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 
ADD SMILES           ACDLabs              10.04 "O=C(O)C(C)C(N)CCC(C)CC(C(OC)Cc1ccccc1)C"                                                                                                                             
ADD InChI            InChI                1.02b "InChI=1/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1/f/h22H" 
ADD InChIKey         InChI                1.02b SWTFXINHZPXNOX-CACLRQQYDI                                                                                                                                             
ADD SMILES_CANONICAL CACTVS               3.341 "CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(O)=O"                                                                                                       
ADD SMILES           CACTVS               3.341 "CO[CH](Cc1ccccc1)[CH](C)C[CH](C)CC[CH](N)[CH](C)C(O)=O"                                                                                                              
ADD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[C@H](Cc1ccccc1)OC"                                                                                                            
ADD SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CCC(C(C)C(=O)O)N)CC(C)C(Cc1ccccc1)OC"                                                                                                                             
# 
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 
ADD "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid" 
ADD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-decanoic acid"   
# 
