data_X23
# 
_chem_comp.id                                    X23 
_chem_comp.name                                  (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H37 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-21 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        491.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X23 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3CM2 
_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 
X23 CAA  CAA  C 0 1 N N N -32.503 8.126  67.582 -0.463 4.152  -1.682 CAA  X23 1  
X23 CB   CB   C 0 1 N N N -31.235 8.147  66.752 -0.908 3.090  -0.675 CB   X23 2  
X23 CA   CA   C 0 1 N N S -30.115 8.830  67.516 -2.389 3.288  -0.347 CA   X23 3  
X23 N    N    N 0 1 N N N -29.375 9.721  66.621 -2.572 4.574  0.339  N    X23 4  
X23 C    C    C 0 1 N N N -29.166 7.754  67.997 -2.859 2.170  0.548  C    X23 5  
X23 O    O    O 0 1 N N N -28.213 7.387  67.311 -2.957 2.351  1.744  O    X23 6  
X23 NAX  NAX  N 0 1 N N N -29.441 7.282  69.202 -3.171 0.970  0.021  NAX  X23 7  
X23 CBH  CBH  C 0 1 N N S -28.631 6.206  69.795 -3.623 -0.105 0.882  CBH  X23 8  
X23 CBA  CBA  C 0 1 N N N -29.549 5.360  70.687 -2.458 -0.862 1.480  CBA  X23 9  
X23 OAF  OAF  O 0 1 N N N -30.683 5.758  70.983 -2.219 -0.770 2.655  OAF  X23 10 
X23 NBJ  NBJ  N 0 1 N N N -29.162 4.182  71.145 -1.689 -1.644 0.684  NBJ  X23 11 
X23 CBE  CBE  C 0 1 N N R -27.297 6.639  70.492 -4.536 -1.099 0.150  CBE  X23 12 
X23 CAR  CAR  C 0 1 N N N -27.227 8.139  70.852 -5.994 -0.663 0.318  CAR  X23 13 
X23 NAB  NAB  N 0 1 N N N -25.944 8.482  71.504 -6.879 -1.673 -0.277 NAB  X23 14 
X23 CAS  CAS  C 0 1 N N N -26.962 5.770  71.729 -4.173 -1.137 -1.333 CAS  X23 15 
X23 CAT  CAT  C 0 1 N N N -26.652 4.297  71.395 -2.687 -1.354 -1.571 CAT  X23 16 
X23 CBF  CBF  C 0 1 N N S -27.878 3.477  70.910 -2.108 -2.316 -0.541 CBF  X23 17 
X23 CAU  CAU  C 0 1 N N N -28.005 2.185  71.723 -0.841 -2.974 -1.123 CAU  X23 18 
X23 CAV  CAV  C 0 1 N N N -29.513 1.960  71.781 -0.002 -3.233 0.146  CAV  X23 19 
X23 CBI  CBI  C 0 1 N N S -30.060 3.378  71.971 -0.284 -1.966 0.970  CBI  X23 20 
X23 CAZ  CAZ  C 0 1 N N N -30.008 3.729  73.468 0.615  -0.841 0.531  CAZ  X23 21 
X23 OAE  OAE  O 0 1 N N N -29.130 4.435  73.971 0.140  0.152  0.022  OAE  X23 22 
X23 NAW  NAW  N 0 1 N N N -31.046 3.166  74.066 1.948  -0.937 0.704  NAW  X23 23 
X23 CBG  CBG  C 0 1 N N N -31.484 3.051  75.468 2.823  0.158  0.277  CBG  X23 24 
X23 CBC  CBC  C 0 1 Y N N -30.425 2.708  76.559 4.098  0.125  1.081  CBC  X23 25 
X23 CAO  CAO  C 0 1 Y N N -29.890 1.420  76.655 4.669  1.304  1.520  CAO  X23 26 
X23 CAK  CAK  C 0 1 Y N N -28.948 1.138  77.647 5.838  1.274  2.256  CAK  X23 27 
X23 CAH  CAH  C 0 1 Y N N -28.552 2.144  78.537 6.436  0.064  2.555  CAH  X23 28 
X23 CAL  CAL  C 0 1 Y N N -29.091 3.431  78.441 5.864  -1.116 2.116  CAL  X23 29 
X23 CAP  CAP  C 0 1 Y N N -30.033 3.710  77.447 4.692  -1.086 1.383  CAP  X23 30 
X23 CBB  CBB  C 0 1 Y N N -32.856 3.615  75.849 3.147  0.001  -1.186 CBB  X23 31 
X23 CAM  CAM  C 0 1 Y N N -33.495 4.575  75.074 3.190  1.111  -2.008 CAM  X23 32 
X23 CAI  CAI  C 0 1 Y N N -34.779 4.978  75.434 3.487  0.967  -3.350 CAI  X23 33 
X23 CAG  CAG  C 0 1 Y N N -35.422 4.398  76.534 3.742  -0.288 -3.870 CAG  X23 34 
X23 CAJ  CAJ  C 0 1 Y N N -34.797 3.406  77.294 3.700  -1.398 -3.048 CAJ  X23 35 
X23 CAN  CAN  C 0 1 Y N N -33.518 3.005  76.926 3.407  -1.254 -1.705 CAN  X23 36 
X23 HAA  HAA  H 0 1 N N N -32.242 8.121  68.651 0.593  4.011  -1.915 HAA  X23 37 
X23 HAAA HAAA H 0 0 N N N -33.104 9.019  67.356 -1.052 4.058  -2.594 HAAA X23 38 
X23 HAAB HAAB H 0 0 N N N -33.083 7.223  67.342 -0.611 5.144  -1.253 HAAB X23 39 
X23 HB   HB   H 0 1 N N N -30.937 7.114  66.521 -0.760 2.099  -1.103 HB   X23 40 
X23 HBA  HBA  H 0 1 N N N -31.425 8.703  65.822 -0.319 3.184  0.237  HBA  X23 41 
X23 HA   HA   H 0 1 N N N -30.530 9.410  68.353 -2.970 3.282  -1.270 HA   X23 42 
X23 HN   HN   H 0 1 N N N -29.206 10.592 67.082 -2.043 4.604  1.198  HN   X23 43 
X23 HNA  HNA  H 0 1 N N N -28.502 9.298  66.377 -2.324 5.344  -0.265 HNA  X23 44 
X23 HNAX HNAX H 0 0 N N N -30.210 7.662  69.717 -3.093 0.825  -0.935 HNAX X23 45 
X23 HBH  HBH  H 0 1 N N N -28.236 5.600  68.966 -4.197 0.325  1.713  HBH  X23 46 
X23 HBE  HBE  H 0 1 N N N -26.527 6.465  69.726 -4.406 -2.090 0.590  HBE  X23 47 
X23 HAR  HAR  H 0 1 N N N -27.324 8.730  69.929 -6.222 -0.559 1.379  HAR  X23 48 
X23 HARA HARA H 0 0 N N N -28.043 8.364  71.554 -6.147 0.294  -0.181 HARA X23 49 
X23 HNAB HNAB H 0 0 N N N -25.227 8.559  70.811 -6.711 -2.583 0.125  HNAB X23 50 
X23 HNAA HNAA H 0 0 N N N -26.037 9.354  71.985 -7.848 -1.408 -0.179 HNAA X23 51 
X23 HAS  HAS  H 0 1 N N N -26.076 6.201  72.217 -4.731 -1.955 -1.810 HAS  X23 52 
X23 HASA HASA H 0 0 N N N -27.853 5.772  72.374 -4.491 -0.208 -1.814 HASA X23 53 
X23 HAT  HAT  H 0 1 N N N -25.899 4.284  70.593 -2.554 -1.797 -2.571 HAT  X23 54 
X23 HATA HATA H 0 0 N N N -26.306 3.827  72.327 -2.139 -0.415 -1.562 HATA X23 55 
X23 HBF  HBF  H 0 1 N N N -27.708 3.306  69.837 -2.848 -3.095 -0.309 HBF  X23 56 
X23 HAU  HAU  H 0 1 N N N -27.488 1.346  71.235 -1.088 -3.913 -1.628 HAU  X23 57 
X23 HAUA HAUA H 0 0 N N N -27.542 2.256  72.718 -0.327 -2.302 -1.812 HAUA X23 58 
X23 HAV  HAV  H 0 1 N N N -29.892 1.497  70.858 -0.352 -4.122 0.671  HAV  X23 59 
X23 HAVA HAVA H 0 0 N N N -29.817 1.268  72.580 1.057  -3.315 -0.094 HAVA X23 60 
X23 HBI  HBI  H 0 1 N N N -31.108 3.532  71.675 -0.150 -2.168 2.031  HBI  X23 61 
X23 HAO  HAO  H 0 1 N N N -30.203 0.648  75.967 4.202  2.250  1.286  HAO  X23 62 
X23 HAK  HAK  H 0 1 N N N -28.526 0.147  77.727 6.285  2.196  2.599  HAK  X23 63 
X23 HAH  HAH  H 0 1 N N N -27.824 1.924  79.304 7.350  0.040  3.130  HAH  X23 64 
X23 HAL  HAL  H 0 1 N N N -28.782 4.203  79.130 6.331  -2.062 2.349  HAL  X23 65 
X23 HAP  HAP  H 0 1 N N N -30.457 4.700  77.366 4.244  -2.008 1.044  HAP  X23 66 
X23 HAM  HAM  H 0 1 N N N -33.006 5.000  74.210 2.990  2.092  -1.601 HAM  X23 67 
X23 HAI  HAI  H 0 1 N N N -35.282 5.743  74.861 3.520  1.835  -3.992 HAI  X23 68 
X23 HAG  HAG  H 0 1 N N N -36.417 4.723  76.799 3.974  -0.401 -4.919 HAG  X23 69 
X23 HAJ  HAJ  H 0 1 N N N -35.294 2.963  78.144 3.899  -2.379 -3.455 HAJ  X23 70 
X23 HAN  HAN  H 0 1 N N N -33.028 2.215  77.475 3.378  -2.121 -1.062 HAN  X23 71 
X23 H36  H36  H 0 1 N N N -31.671 2.720  73.425 2.328  -1.731 1.111  H36  X23 72 
X23 H37  H37  H 0 1 N N N -31.854 2.015  75.481 2.317  1.110  0.437  H37  X23 73 
# 
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 
X23 CAA CB   SING N N 1  
X23 CAA HAA  SING N N 2  
X23 CAA HAAA SING N N 3  
X23 CAA HAAB SING N N 4  
X23 CB  CA   SING N N 5  
X23 CB  HB   SING N N 6  
X23 CB  HBA  SING N N 7  
X23 CA  N    SING N N 8  
X23 CA  C    SING N N 9  
X23 CA  HA   SING N N 10 
X23 N   HN   SING N N 11 
X23 N   HNA  SING N N 12 
X23 C   O    DOUB N N 13 
X23 C   NAX  SING N N 14 
X23 NAX CBH  SING N N 15 
X23 NAX HNAX SING N N 16 
X23 CBH CBA  SING N N 17 
X23 CBH CBE  SING N N 18 
X23 CBH HBH  SING N N 19 
X23 CBA OAF  DOUB N N 20 
X23 CBA NBJ  SING N N 21 
X23 NBJ CBF  SING N N 22 
X23 NBJ CBI  SING N N 23 
X23 CBE CAR  SING N N 24 
X23 CBE CAS  SING N N 25 
X23 CBE HBE  SING N N 26 
X23 CAR NAB  SING N N 27 
X23 CAR HAR  SING N N 28 
X23 CAR HARA SING N N 29 
X23 NAB HNAB SING N N 30 
X23 NAB HNAA SING N N 31 
X23 CAS CAT  SING N N 32 
X23 CAS HAS  SING N N 33 
X23 CAS HASA SING N N 34 
X23 CAT CBF  SING N N 35 
X23 CAT HAT  SING N N 36 
X23 CAT HATA SING N N 37 
X23 CBF CAU  SING N N 38 
X23 CBF HBF  SING N N 39 
X23 CAU CAV  SING N N 40 
X23 CAU HAU  SING N N 41 
X23 CAU HAUA SING N N 42 
X23 CAV CBI  SING N N 43 
X23 CAV HAV  SING N N 44 
X23 CAV HAVA SING N N 45 
X23 CBI CAZ  SING N N 46 
X23 CBI HBI  SING N N 47 
X23 CAZ OAE  DOUB N N 48 
X23 CAZ NAW  SING N N 49 
X23 NAW CBG  SING N N 50 
X23 CBG CBC  SING N N 51 
X23 CBG CBB  SING N N 52 
X23 CBC CAO  DOUB N N 53 
X23 CBC CAP  SING N N 54 
X23 CAO CAK  SING Y N 55 
X23 CAO HAO  SING Y N 56 
X23 CAK CAH  DOUB Y N 57 
X23 CAK HAK  SING N N 58 
X23 CAH CAL  SING Y N 59 
X23 CAH HAH  SING N N 60 
X23 CAL CAP  DOUB Y N 61 
X23 CAL HAL  SING N N 62 
X23 CAP HAP  SING Y N 63 
X23 CBB CAM  DOUB N N 64 
X23 CBB CAN  SING N N 65 
X23 CAM CAI  SING Y N 66 
X23 CAM HAM  SING Y N 67 
X23 CAI CAG  DOUB Y N 68 
X23 CAI HAI  SING N N 69 
X23 CAG CAJ  SING Y N 70 
X23 CAG HAG  SING N N 71 
X23 CAJ CAN  DOUB Y N 72 
X23 CAJ HAJ  SING N N 73 
X23 CAN HAN  SING Y N 74 
X23 NAW H36  SING N N 75 
X23 CBG H37  SING N N 76 
# 
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 
X23 SMILES           ACDLabs              10.04 O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CN 
X23 InChI            InChI                1.02b 
InChI=1/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1/f/h31-32H 
X23 InChIKey         InChI                1.02b XXJHZERDDCOFPK-OCBQFVSRDA 
X23 SMILES_CANONICAL CACTVS               3.341 CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 
X23 SMILES           CACTVS               3.341 CC[CH](N)C(=O)N[CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4 
X23 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN)N 
X23 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN)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 
X23 "SYSTEMATIC NAME" ACDLabs              10.04 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide         
X23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(aminomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide 
# 
