data_DAA
# 
_chem_comp.id                                    DAA 
_chem_comp.name                                  "8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H19 Al F3 N2 O4" 
_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                        315.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DAA 
_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        1BS1 
_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 
DAA CA   CA   C  0  1 N N N -6.514 28.278 8.528  -0.138 -0.293 -5.585 CA   DAA 1  
DAA C    C    C  0  1 N N N -6.575 28.321 6.976  -1.401 0.078  -6.319 C    DAA 2  
DAA OI1  OI1  O  0  1 N N N -7.360 27.550 6.389  -2.319 0.587  -5.722 OI1  DAA 3  
DAA OI2  OI2  O  0  1 N N N -5.846 29.134 6.408  -1.505 -0.156 -7.637 OI2  DAA 4  
DAA CB   CB   C  0  1 N N N -5.745 26.966 8.868  -0.280 0.077  -4.107 CB   DAA 5  
DAA CG   CG   C  0  1 N N N -5.729 26.622 10.336 1.001  -0.299 -3.362 CG   DAA 6  
DAA CD   CD   C  0  1 N N N -4.564 25.636 10.588 0.860  0.071  -1.884 CD   DAA 7  
DAA CE   CE   C  0  1 N N N -4.474 25.486 12.125 2.142  -0.305 -1.139 CE   DAA 8  
DAA CZ   CZ   C  0  1 N N R -3.337 24.600 12.674 2.001  0.065  0.338  CZ   DAA 9  
DAA CH   CH   C  0  1 N N S -3.527 23.157 12.130 3.283  -0.311 1.083  CH   DAA 10 
DAA CS   CS   C  0  1 N N N -4.945 22.692 12.501 3.141  0.059  2.560  CS   DAA 11 
DAA N1   N1   N  0  1 N N N -3.386 24.586 14.182 0.868  -0.659 0.917  N1   DAA 12 
DAA CN1  CN1  C  0  1 N N N -2.220 24.833 14.874 0.168  -0.116 1.933  CN1  DAA 13 
DAA O11  O11  O  0  1 N N N -1.096 25.331 14.112 -0.872 -0.783 2.466  O11  DAA 14 
DAA O12  O12  O  0  1 N N N -2.091 24.679 16.110 0.478  0.974  2.369  O12  DAA 15 
DAA N2   N2   N  0  1 N N N -2.620 22.386 13.011 4.419  0.415  0.502  N2   DAA 16 
DAA AL   AL   AL -1 0 N N N 0.066  24.761 12.757 -1.785 -0.073 3.793  AL   DAA 17 
DAA F1   F1   F  0  1 N N N 1.563  24.697 13.324 -3.038 -1.141 4.257  F1   DAA 18 
DAA F2   F2   F  0  1 N N N -0.467 23.251 12.653 -0.743 0.194  5.122  F2   DAA 19 
DAA F3   F3   F  0  1 N N N 0.186  25.251 11.214 -2.461 1.413  3.289  F3   DAA 20 
DAA HCA1 1HCA H  0  0 N N N -6.070 29.192 8.987  0.704  0.246  -6.016 HCA1 DAA 21 
DAA HCA2 2HCA H  0  0 N N N -7.511 28.356 9.020  0.031  -1.366 -5.675 HCA2 DAA 22 
DAA HI2  HI2  H  0  1 N N N -5.883 29.160 5.459  -2.315 0.081  -8.108 HI2  DAA 23 
DAA HCB1 1HCB H  0  0 N N N -6.145 26.113 8.271  -1.123 -0.462 -3.676 HCB1 DAA 24 
DAA HCB2 2HCB H  0  0 N N N -4.706 27.007 8.465  -0.450 1.150  -4.017 HCB2 DAA 25 
DAA HCG1 1HCG H  0  0 N N N -5.677 27.524 10.988 1.845  0.240  -3.793 HCG1 DAA 26 
DAA HCG2 2HCG H  0  0 N N N -6.708 26.231 10.696 1.172  -1.372 -3.453 HCG2 DAA 27 
DAA HCD1 1HCD H  0  0 N N N -4.673 24.666 10.048 0.017  -0.468 -1.453 HCD1 DAA 28 
DAA HCD2 2HCD H  0  0 N N N -3.604 25.944 10.110 0.690  1.144  -1.794 HCD2 DAA 29 
DAA HCE1 1HCE H  0  0 N N N -4.420 26.495 12.595 2.985  0.233  -1.570 HCE1 DAA 30 
DAA HCE2 2HCE H  0  0 N N N -5.451 25.126 12.522 2.313  -1.378 -1.230 HCE2 DAA 31 
DAA HCZ  HCZ  H  0  1 N N N -2.349 25.002 12.349 1.830  1.138  0.428  HCZ  DAA 32 
DAA HCH  HCH  H  0  1 N N N -3.353 23.059 11.032 3.453  -1.384 0.992  HCH  DAA 33 
DAA HCS1 1HCS H  0  0 N N N -5.081 21.656 12.110 4.055  -0.209 3.091  HCS1 DAA 34 
DAA HCS2 2HCS H  0  0 N N N -5.153 22.771 13.593 2.971  1.132  2.651  HCS2 DAA 35 
DAA HCS3 3HCS H  0  0 N N N -5.735 23.394 12.146 2.298  -0.480 2.992  HCS3 DAA 36 
DAA HN1  HN1  H  0  1 N N N -4.219 24.406 14.741 0.620  -1.531 0.569  HN1  DAA 37 
DAA HN21 1HN2 H  0  0 N N N -2.744 21.438 12.653 4.219  1.398  0.607  HN21 DAA 38 
DAA HN22 2HN2 H  0  0 N N N -2.785 22.498 14.011 5.218  0.218  1.085  HN22 DAA 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 
DAA CA  C    SING N N 1  
DAA CA  CB   SING N N 2  
DAA CA  HCA1 SING N N 3  
DAA CA  HCA2 SING N N 4  
DAA C   OI1  DOUB N N 5  
DAA C   OI2  SING N N 6  
DAA OI2 HI2  SING N N 7  
DAA CB  CG   SING N N 8  
DAA CB  HCB1 SING N N 9  
DAA CB  HCB2 SING N N 10 
DAA CG  CD   SING N N 11 
DAA CG  HCG1 SING N N 12 
DAA CG  HCG2 SING N N 13 
DAA CD  CE   SING N N 14 
DAA CD  HCD1 SING N N 15 
DAA CD  HCD2 SING N N 16 
DAA CE  CZ   SING N N 17 
DAA CE  HCE1 SING N N 18 
DAA CE  HCE2 SING N N 19 
DAA CZ  CH   SING N N 20 
DAA CZ  N1   SING N N 21 
DAA CZ  HCZ  SING N N 22 
DAA CH  CS   SING N N 23 
DAA CH  N2   SING N N 24 
DAA CH  HCH  SING N N 25 
DAA CS  HCS1 SING N N 26 
DAA CS  HCS2 SING N N 27 
DAA CS  HCS3 SING N N 28 
DAA N1  CN1  SING N N 29 
DAA N1  HN1  SING N N 30 
DAA CN1 O11  SING N N 31 
DAA CN1 O12  DOUB N N 32 
DAA O11 AL   SING N N 33 
DAA N2  HN21 SING N N 34 
DAA N2  HN22 SING N N 35 
DAA AL  F1   SING N N 36 
DAA AL  F2   SING N N 37 
DAA AL  F3   SING N N 38 
# 
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 
DAA SMILES           ACDLabs              10.04 F[Al-](F)(F)OC(=O)NC(C(N)C)CCCCCC(=O)O 
DAA InChI            InChI                1.02b 
;InChI=1/C10H20N2O4.Al.3FH/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14;;;;/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16);;3*1H/q;+3;;;/p-4/t7-,8+;;;;/m0..../s1/fC10H19N2O4.Al.3F/h13H;;3*1h/q-1;m;3*-1/rC10H19AlF3N2O4/c1-7(15)8(5-3-2-4-6-9(17)18)16-10(19)20-11(12,13)14/h7-8H,2-6,15H2,1H3,(H,16,19)(H,17,18)/q-1/t7-,8+/m0/s1/f/h16-17H
;
DAA InChIKey         InChI                1.02b YXYIADHJEQLYPU-KOCOFGGPDW 
DAA SMILES_CANONICAL CACTVS               3.341 C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F 
DAA SMILES           CACTVS               3.341 C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F 
DAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F)N 
DAA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F)N 
# 
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 
DAA "SYSTEMATIC NAME" ACDLabs              10.04 {(7R,8S)-8-amino-7-[(carboxy-kappaO)amino]nonanoato}(trifluoro)aluminate(1-) 
DAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,3R)-2-amino-9-hydroxy-9-oxo-nonan-3-yl]carbamoyloxy-trifluoro-aluminum  
# 
