data_PP6
# 
_chem_comp.id                                    PP6 
_chem_comp.name                                  METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 N2 O7 P" 
_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                        551.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PP6 
_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        2WEA 
_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 
PP6 OI   OI   O 0  1 N N N 18.324 8.194  19.270 -3.527 -1.135 0.073  OI   PP6 1  
PP6 C1   C1   C 0  1 Y N N 20.646 5.350  19.301 -3.594 1.127  1.454  C1   PP6 2  
PP6 C2   C2   C 0  1 Y N N 20.400 4.019  19.540 -4.631 1.776  2.058  C2   PP6 3  
PP6 C3   C3   C 0  1 Y N N 21.379 3.165  20.084 -5.219 2.895  1.475  C3   PP6 4  
PP6 C4   C4   C 0  1 Y N N 22.595 3.638  20.512 -4.782 3.371  0.277  C4   PP6 5  
PP6 C5   C5   C 0  1 Y N N 22.869 5.054  20.382 -3.721 2.725  -0.379 C5   PP6 6  
PP6 C6   C6   C 0  1 Y N N 21.927 5.892  19.719 -3.098 1.607  0.231  C6   PP6 7  
PP6 C7   C7   C 0  1 Y N N 22.240 7.281  19.553 -1.998 1.005  -0.407 C7   PP6 8  
PP6 C8   C8   C 0  1 Y N N 23.420 7.835  20.041 -1.614 1.412  -1.641 C8   PP6 9  
PP6 C9   C9   C 0  1 Y N N 24.361 6.995  20.694 -2.243 2.509  -2.246 C9   PP6 10 
PP6 C10  C10  C 0  1 Y N N 24.098 5.645  20.827 -3.263 3.163  -1.633 C10  PP6 11 
PP6 C11  C11  C 0  1 N N N 19.503 6.238  18.808 -3.005 -0.092 2.111  C11  PP6 12 
PP6 C12  C12  C 0  1 N N N 19.067 7.322  19.783 -2.902 -1.219 1.108  C12  PP6 13 
PP6 C13  C13  C 0  1 N N N 23.640 9.337  19.982 -0.504 0.743  -2.402 C13  PP6 14 
PP6 C14  C14  C 0  1 N N R 22.982 10.036 21.219 0.076  -0.462 -1.674 C14  PP6 15 
PP6 NV   NV   N 0  1 N N N 19.573 7.395  21.010 -2.122 -2.290 1.446  NV   PP6 16 
PP6 CAV  CAV  C 0  1 N N S 19.480 8.542  21.931 -1.643 -3.180 0.368  CAV  PP6 17 
PP6 CV   CV   C 0  1 N N N 21.004 8.863  22.056 -0.630 -2.429 -0.461 CV   PP6 18 
PP6 OV   OV   O 0  1 N N N 21.609 8.235  22.945 0.514  -2.841 -0.532 OV   PP6 19 
PP6 CBV  CBV  C 0  1 N N N 18.735 8.286  23.219 -2.768 -3.734 -0.495 CBV  PP6 20 
PP6 CV1  CV1  C 0  1 N N N 18.746 9.616  23.980 -2.194 -4.735 -1.501 CV1  PP6 21 
PP6 CV2  CV2  C 0  1 N N N 17.324 7.826  22.777 -3.795 -4.438 0.395  CV2  PP6 22 
PP6 NL   NL   N 0  1 N N N 21.528 9.791  21.262 -1.008 -1.305 -1.134 NL   PP6 23 
PP6 P    P    P 0  1 N N N 23.301 11.814 21.124 1.180  0.099  -0.335 P    PP6 24 
PP6 O    O    O 0  1 N N N 24.748 12.048 20.951 0.404  1.042  0.611  O    PP6 25 
PP6 OH   OH   O -1 1 N N N 22.502 12.468 20.094 1.689  -1.124 0.460  OH   PP6 26 
PP6 CA   CA   C 0  1 N N S 23.559 13.451 23.156 3.194  1.401  0.127  CA   PP6 27 
PP6 CB   CB   C 0  1 N N N 22.475 14.486 23.519 4.610  0.823  0.081  CB   PP6 28 
PP6 CG   CG   C 0  1 Y N N 21.474 13.995 24.504 4.552  -0.667 0.299  CG   PP6 29 
PP6 CD1  CD1  C 0  1 Y N N 20.465 13.132 24.133 4.417  -1.520 -0.781 CD1  PP6 30 
PP6 CD2  CD2  C 0  1 Y N N 21.531 14.431 25.801 4.639  -1.182 1.579  CD2  PP6 31 
PP6 CE1  CE1  C 0  1 Y N N 19.565 12.667 25.068 4.364  -2.886 -0.580 CE1  PP6 32 
PP6 CE2  CE2  C 0  1 Y N N 20.638 13.981 26.754 4.581  -2.548 1.780  CE2  PP6 33 
PP6 CZ   CZ   C 0  1 Y N N 19.587 13.155 26.372 4.446  -3.401 0.700  CZ   PP6 34 
PP6 C    C    C 0  1 N N N 24.151 12.839 24.431 3.262  2.903  0.032  C    PP6 35 
PP6 CS   CS   C 0  1 N N N 25.512 13.471 26.223 3.908  5.060  0.920  CS   PP6 36 
PP6 OP   OP   O 0  1 N N N 22.976 12.292 22.584 2.434  0.887  -0.968 OP   PP6 37 
PP6 OS   OS   O 0  1 N N N 24.745 13.844 25.050 3.843  3.613  1.012  OS   PP6 38 
PP6 OE   OE   O 0  1 N N N 24.425 11.684 24.642 2.793  3.469  -0.927 OE   PP6 39 
PP6 H2   H2   H 0  1 N N N 19.398 3.629  19.290 -5.002 1.414  3.005  H2   PP6 40 
PP6 H3   H3   H 0  1 N N N 21.185 2.083  20.178 -6.035 3.392  1.979  H3   PP6 41 
PP6 H4   H4   H 0  1 N N N 23.314 2.918  20.937 -5.249 4.238  -0.167 H4   PP6 42 
PP6 H7   H7   H 0  1 N N N 21.541 7.953  19.026 -1.456 0.231  0.116  H7   PP6 43 
PP6 H9   H9   H 0  1 N N N 25.304 7.394  21.101 -1.905 2.836  -3.218 H9   PP6 44 
PP6 H10  H10  H 0  1 N N N 24.882 5.028  21.296 -3.721 4.020  -2.107 H10  PP6 45 
PP6 H111 1H11 H 0  0 N N N 19.762 6.688  17.821 -2.009 0.142  2.484  H111 PP6 46 
PP6 H112 2H11 H 0  0 N N N 18.629 5.612  18.511 -3.641 -0.406 2.936  H112 PP6 47 
PP6 H131 1H13 H 0  0 N N N 24.720 9.594  19.886 0.293  1.471  -2.584 H131 PP6 48 
PP6 H132 2H13 H 0  0 N N N 23.280 9.771  19.020 -0.890 0.417  -3.375 H132 PP6 49 
PP6 H14  H14  H 0  1 N N N 23.427 9.612  22.149 0.663  -1.057 -2.387 H14  PP6 50 
PP6 HNV  HNV  H 0  1 N N N 20.055 6.530  21.256 -1.889 -2.462 2.390  HNV  PP6 51 
PP6 HAV  HAV  H 0  1 N N N 18.854 9.394  21.577 -1.121 -4.037 0.836  HAV  PP6 52 
PP6 HBV  HBV  H 0  1 N N N 19.165 7.509  23.892 -3.251 -2.917 -1.031 HBV  PP6 53 
PP6 HV11 1HV1 H 0  0 N N N 18.195 9.426  24.931 -1.711 -5.552 -0.965 HV11 PP6 54 
PP6 HV12 2HV1 H 0  0 N N N 19.768 10.034 24.131 -3.000 -5.132 -2.119 HV12 PP6 55 
PP6 HV13 3HV1 H 0  0 N N N 18.337 10.470 23.391 -1.463 -4.234 -2.135 HV13 PP6 56 
PP6 HV21 1HV2 H 0  0 N N N 16.773 7.636  23.728 -3.295 -5.198 0.995  HV21 PP6 57 
PP6 HV22 2HV2 H 0  0 N N N 16.809 8.538  22.090 -4.266 -3.708 1.052  HV22 PP6 58 
PP6 HV23 3HV2 H 0  0 N N N 17.329 6.958  22.077 -4.554 -4.909 -0.229 HV23 PP6 59 
PP6 HNL  HNL  H 0  1 N N N 20.839 10.297 20.705 -1.944 -1.082 -1.280 HNL  PP6 60 
PP6 HA   HA   H 0  1 N N N 24.279 13.991 22.498 2.717  1.117  1.066  HA   PP6 61 
PP6 HB1  1HB  H 0  1 N N N 22.942 15.433 23.875 5.055  1.030  -0.893 HB1  PP6 62 
PP6 HB2  2HB  H 0  1 N N N 21.967 14.860 22.599 5.216  1.281  0.862  HB2  PP6 63 
PP6 HD1  HD1  H 0  1 N N N 20.377 12.811 23.081 4.353  -1.118 -1.781 HD1  PP6 64 
PP6 HD2  HD2  H 0  1 N N N 22.310 15.158 26.083 4.745  -0.516 2.423  HD2  PP6 65 
PP6 HE1  HE1  H 0  1 N N N 18.826 11.903 24.772 4.258  -3.552 -1.424 HE1  PP6 66 
PP6 HE2  HE2  H 0  1 N N N 20.762 14.278 27.808 4.645  -2.950 2.781  HE2  PP6 67 
PP6 HZ   HZ   H 0  1 N N N 18.789 12.892 27.087 4.403  -4.468 0.857  HZ   PP6 68 
PP6 HS1  1HS  H 0  1 N N N 26.013 14.319 26.745 4.463  5.343  0.025  HS1  PP6 69 
PP6 HS2  2HS  H 0  1 N N N 24.872 12.902 26.937 2.898  5.466  0.864  HS2  PP6 70 
PP6 HS3  3HS  H 0  1 N N N 26.257 12.684 25.962 4.411  5.458  1.801  HS3  PP6 71 
# 
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 
PP6 OI  C12  DOUB N N 1  
PP6 C1  C2   DOUB Y N 2  
PP6 C1  C6   SING Y N 3  
PP6 C1  C11  SING N N 4  
PP6 C2  C3   SING Y N 5  
PP6 C2  H2   SING N N 6  
PP6 C3  C4   DOUB Y N 7  
PP6 C3  H3   SING N N 8  
PP6 C4  C5   SING Y N 9  
PP6 C4  H4   SING N N 10 
PP6 C5  C6   DOUB Y N 11 
PP6 C5  C10  SING Y N 12 
PP6 C6  C7   SING Y N 13 
PP6 C7  C8   DOUB Y N 14 
PP6 C7  H7   SING N N 15 
PP6 C8  C9   SING Y N 16 
PP6 C8  C13  SING N N 17 
PP6 C9  C10  DOUB Y N 18 
PP6 C9  H9   SING N N 19 
PP6 C10 H10  SING N N 20 
PP6 C11 C12  SING N N 21 
PP6 C11 H111 SING N N 22 
PP6 C11 H112 SING N N 23 
PP6 C12 NV   SING N N 24 
PP6 C13 C14  SING N N 25 
PP6 C13 H131 SING N N 26 
PP6 C13 H132 SING N N 27 
PP6 C14 NL   SING N N 28 
PP6 C14 P    SING N N 29 
PP6 C14 H14  SING N N 30 
PP6 NV  CAV  SING N N 31 
PP6 NV  HNV  SING N N 32 
PP6 CAV CV   SING N N 33 
PP6 CAV CBV  SING N N 34 
PP6 CAV HAV  SING N N 35 
PP6 CV  OV   DOUB N N 36 
PP6 CV  NL   SING N N 37 
PP6 CBV CV1  SING N N 38 
PP6 CBV CV2  SING N N 39 
PP6 CBV HBV  SING N N 40 
PP6 CV1 HV11 SING N N 41 
PP6 CV1 HV12 SING N N 42 
PP6 CV1 HV13 SING N N 43 
PP6 CV2 HV21 SING N N 44 
PP6 CV2 HV22 SING N N 45 
PP6 CV2 HV23 SING N N 46 
PP6 NL  HNL  SING N N 47 
PP6 P   O    DOUB N N 48 
PP6 P   OH   SING N N 49 
PP6 P   OP   SING N N 50 
PP6 CA  CB   SING N N 51 
PP6 CA  C    SING N N 52 
PP6 CA  OP   SING N N 53 
PP6 CA  HA   SING N N 54 
PP6 CB  CG   SING N N 55 
PP6 CB  HB1  SING N N 56 
PP6 CB  HB2  SING N N 57 
PP6 CG  CD1  DOUB Y N 58 
PP6 CG  CD2  SING Y N 59 
PP6 CD1 CE1  SING Y N 60 
PP6 CD1 HD1  SING N N 61 
PP6 CD2 CE2  DOUB Y N 62 
PP6 CD2 HD2  SING N N 63 
PP6 CE1 CZ   DOUB Y N 64 
PP6 CE1 HE1  SING N N 65 
PP6 CE2 CZ   SING Y N 66 
PP6 CE2 HE2  SING N N 67 
PP6 CZ  HZ   SING N N 68 
PP6 C   OS   SING N N 69 
PP6 C   OE   DOUB N N 70 
PP6 CS  OS   SING N N 71 
PP6 CS  HS1  SING N N 72 
PP6 CS  HS2  SING N N 73 
PP6 CS  HS3  SING N N 74 
# 
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 
PP6 SMILES           ACDLabs              10.04 O=C(OC)C(OP([O-])(=O)C3NC(=O)C(NC(=O)Cc1c2c(ccc1)ccc(c2)C3)C(C)C)Cc4ccccc4 
PP6 InChI            InChI                1.02b 
InChI=1/C29H33N2O7P/c1-18(2)27-28(33)31-26(39(35,36)38-24(29(34)37-3)15-19-8-5-4-6-9-19)16-20-12-13-21-10-7-11-22(23(21)14-20)17-25(32)30-27/h4-14,18,24,26-27H,15-17H2,1-3H3,(H,30,32)(H,31,33)(H,35,36)/p-1/t24-,26+,27-/m0/s1/fC29H32N2O7P/h30-31H/q-1 
PP6 InChIKey         InChI                1.02b BJANYCOFDSBOJK-SAGFQTELDY 
PP6 SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@H](Cc1ccccc1)O[P]([O-])(=O)[C@@H]2Cc3ccc4cccc(CC(=O)N[C@@H](C(C)C)C(=O)N2)c4c3 
PP6 SMILES           CACTVS               3.341 COC(=O)[CH](Cc1ccccc1)O[P]([O-])(=O)[CH]2Cc3ccc4cccc(CC(=O)N[CH](C(C)C)C(=O)N2)c4c3 
PP6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc3cccc(c3c2)CC(=O)N1)[P@@](=O)([O-])O[C@@H](Cc4ccccc4)C(=O)OC 
PP6 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C1C(=O)NC(Cc2ccc3cccc(c3c2)CC(=O)N1)P(=O)([O-])OC(Cc4ccccc4)C(=O)OC 
# 
_pdbx_chem_comp_identifier.comp_id           PP6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(1S)-1-benzyl-2-methoxy-2-oxoethyl [(4S,7R)-4-(1-methylethyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydro-9,11-etheno-3,6-benzodiazacyclododecin-7-yl]phosphonate" 
# 
