data_GAS
# 
_chem_comp.id                                    GAS 
_chem_comp.name                                  
;N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 N4 O2" 
_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                        384.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAS 
_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        1ETZ 
_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 
GAS C1  C1  C 0 1 Y N N 0.338  32.839 56.606 -2.089 1.660  1.885  C1  GAS 1  
GAS C2  C2  C 0 1 Y N N 1.702  32.856 56.345 -2.910 2.529  2.579  C2  GAS 2  
GAS C3  C3  C 0 1 Y N N 2.454  33.988 56.629 -2.739 2.702  3.940  C3  GAS 3  
GAS C4  C4  C 0 1 Y N N 1.850  35.103 57.178 -1.749 2.006  4.607  C4  GAS 4  
GAS C5  C5  C 0 1 Y N N 0.491  35.089 57.439 -0.931 1.134  3.913  C5  GAS 5  
GAS C6  C6  C 0 1 Y N N -0.274 33.957 57.150 -1.098 0.965  2.551  C6  GAS 6  
GAS C7  C7  C 0 1 N N N -1.660 33.991 57.300 -0.203 0.017  1.794  C7  GAS 7  
GAS N7  N7  N 0 1 N N N -2.422 34.544 56.186 0.127  0.596  0.490  N7  GAS 8  
GAS C1A C1A C 0 1 Y N N -2.118 34.242 58.603 -0.916 -1.295 1.595  C1A GAS 9  
GAS C2A C2A C 0 1 Y N N -3.084 35.218 58.817 -0.557 -2.397 2.348  C2A GAS 10 
GAS C3A C3A C 0 1 Y N N -3.449 35.573 60.106 -1.211 -3.601 2.165  C3A GAS 11 
GAS C4A C4A C 0 1 Y N N -2.860 34.955 61.194 -2.223 -3.703 1.229  C4A GAS 12 
GAS C5A C5A C 0 1 Y N N -1.910 33.973 60.992 -2.582 -2.601 0.477  C5A GAS 13 
GAS C6A C6A C 0 1 Y N N -1.539 33.612 59.700 -1.931 -1.395 0.663  C6A GAS 14 
GAS C8  C8  C 0 1 N N N -2.817 33.797 55.153 1.329  0.298  -0.109 C8  GAS 15 
GAS N8  N8  N 0 1 N N N -3.778 32.889 55.368 2.182  -0.480 0.493  N8  GAS 16 
GAS C9  C9  C 0 1 N N N -3.536 31.521 55.799 3.500  -0.719 -0.098 C9  GAS 17 
GAS C10 C10 C 0 1 N N N -2.908 30.537 54.839 4.566  -0.143 0.797  C10 GAS 18 
GAS O1  O1  O 0 1 N N N -3.655 29.976 54.012 4.256  0.410  1.825  O1  GAS 19 
GAS O2  O2  O 0 1 N N N -1.760 30.118 55.093 5.860  -0.245 0.453  O2  GAS 20 
GAS N11 N11 N 0 1 N N N -2.368 34.046 53.864 1.630  0.823  -1.346 N11 GAS 21 
GAS C1B C1B C 0 1 Y N N -1.539 35.063 53.115 0.737  0.667  -2.405 C1B GAS 22 
GAS C2B C2B C 0 1 Y N N -0.173 34.863 52.970 0.961  1.332  -3.606 C2B GAS 23 
GAS C3B C3B C 0 1 Y N N 0.548  35.716 52.164 0.082  1.180  -4.655 C3B GAS 24 
GAS C4B C4B C 0 1 Y N N -0.094 36.760 51.516 -1.037 0.356  -4.511 C4B GAS 25 
GAS C7B C7B C 0 1 N N N 0.698  37.704 50.642 -1.954 0.196  -5.599 C7B GAS 26 
GAS N7B N7B N 0 1 N N N 1.294  38.427 49.966 -2.682 0.069  -6.463 N7B GAS 27 
GAS C5B C5B C 0 1 Y N N -1.451 36.958 51.669 -1.260 -0.310 -3.303 C5B GAS 28 
GAS C6B C6B C 0 1 Y N N -2.177 36.111 52.472 -0.373 -0.158 -2.261 C6B GAS 29 
GAS H1  H1  H 0 1 N N N -0.258 31.938 56.381 -2.222 1.525  0.822  H1  GAS 30 
GAS H2  H2  H 0 1 N N N 2.189  31.967 55.910 -3.684 3.073  2.059  H2  GAS 31 
GAS H3  H3  H 0 1 N N N 3.536  34.001 56.417 -3.380 3.382  4.483  H3  GAS 32 
GAS H4  H4  H 0 1 N N N 2.449  35.999 57.406 -1.615 2.141  5.670  H4  GAS 33 
GAS H5  H5  H 0 1 N N N 0.016  35.982 57.878 -0.157 0.590  4.434  H5  GAS 34 
GAS H7  H7  H 0 1 N N N -1.951 32.920 57.185 0.712  -0.148 2.361  H7  GAS 35 
GAS HN7 HN7 H 0 1 N N N -1.895 35.334 55.813 -0.500 1.189  0.049  HN7 GAS 36 
GAS H2A H2A H 0 1 N N N -3.564 35.714 57.957 0.233  -2.317 3.079  H2A GAS 37 
GAS H3A H3A H 0 1 N N N -4.212 36.352 60.267 -0.930 -4.462 2.753  H3A GAS 38 
GAS H4A H4A H 0 1 N N N -3.146 35.244 62.219 -2.733 -4.644 1.086  H4A GAS 39 
GAS H5A H5A H 0 1 N N N -1.447 33.477 61.862 -3.373 -2.680 -0.254 H5A GAS 40 
GAS H6A H6A H 0 1 N N N -0.783 32.823 59.544 -2.212 -0.534 0.075  H6A GAS 41 
GAS H91 1H9 H 0 1 N N N -2.926 31.545 56.732 3.551  -0.242 -1.077 H91 GAS 42 
GAS H92 2H9 H 0 1 N N N -4.494 31.091 56.172 3.660  -1.792 -0.209 H92 GAS 43 
GAS HO2 HO2 H 0 1 N N N -1.365 29.499 54.489 6.543  0.124  1.028  HO2 GAS 44 
GAS HN1 HN1 H 0 1 N N N -3.238 34.046 53.331 2.463  1.301  -1.480 HN1 GAS 45 
GAS H2B H2B H 0 1 N N N 0.334  34.033 53.490 1.827  1.969  -3.716 H2B GAS 46 
GAS H3B H3B H 0 1 N N N 1.633  35.563 52.038 0.257  1.698  -5.586 H3B GAS 47 
GAS H5B H5B H 0 1 N N N -1.954 37.791 51.150 -2.124 -0.948 -3.189 H5B GAS 48 
GAS H6B H6B H 0 1 N N N -3.260 36.270 52.599 -0.545 -0.673 -1.328 H6B GAS 49 
# 
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 
GAS C1  C2  SING Y N 1  
GAS C1  C6  DOUB Y N 2  
GAS C1  H1  SING N N 3  
GAS C2  C3  DOUB Y N 4  
GAS C2  H2  SING N N 5  
GAS C3  C4  SING Y N 6  
GAS C3  H3  SING N N 7  
GAS C4  C5  DOUB Y N 8  
GAS C4  H4  SING N N 9  
GAS C5  C6  SING Y N 10 
GAS C5  H5  SING N N 11 
GAS C6  C7  SING N N 12 
GAS C7  N7  SING N N 13 
GAS C7  C1A SING N N 14 
GAS C7  H7  SING N N 15 
GAS N7  C8  SING N N 16 
GAS N7  HN7 SING N N 17 
GAS C1A C2A DOUB Y N 18 
GAS C1A C6A SING Y N 19 
GAS C2A C3A SING Y N 20 
GAS C2A H2A SING N N 21 
GAS C3A C4A DOUB Y N 22 
GAS C3A H3A SING N N 23 
GAS C4A C5A SING Y N 24 
GAS C4A H4A SING N N 25 
GAS C5A C6A DOUB Y N 26 
GAS C5A H5A SING N N 27 
GAS C6A H6A SING N N 28 
GAS C8  N8  DOUB N N 29 
GAS C8  N11 SING N N 30 
GAS N8  C9  SING N N 31 
GAS C9  C10 SING N N 32 
GAS C9  H91 SING N N 33 
GAS C9  H92 SING N N 34 
GAS C10 O1  DOUB N N 35 
GAS C10 O2  SING N N 36 
GAS O2  HO2 SING N N 37 
GAS N11 C1B SING N N 38 
GAS N11 HN1 SING N N 39 
GAS C1B C2B SING Y N 40 
GAS C1B C6B DOUB Y N 41 
GAS C2B C3B DOUB Y N 42 
GAS C2B H2B SING N N 43 
GAS C3B C4B SING Y N 44 
GAS C3B H3B SING N N 45 
GAS C4B C7B SING N N 46 
GAS C4B C5B DOUB Y N 47 
GAS C7B N7B TRIP N N 48 
GAS C5B C6B SING Y N 49 
GAS C5B H5B SING N N 50 
GAS C6B H6B SING N N 51 
# 
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 
GAS SMILES           ACDLabs              10.04 N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1ccccc1)c2ccccc2)cc3                                                                                                           
GAS InChI            InChI                1.02b InChI=1/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)/f/h26-28H 
GAS InChIKey         InChI                1.02b KGHMYJFHUHFOGL-ZFAKBIADCU                                                                                                                                  
GAS SMILES_CANONICAL CACTVS               3.341 OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N                                                                                                             
GAS SMILES           CACTVS               3.341 OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N                                                                                                             
GAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N                                                                                                           
GAS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#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 
GAS "SYSTEMATIC NAME" ACDLabs              10.04 (E)-N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}glycine       
GAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid" 
# 
