data_PP7
# 
_chem_comp.id                                    PP7 
_chem_comp.name                                  "METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H47 N4 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-23 
_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                        638.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PP7 
_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        1BXO 
_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 
PP7 NV2  NV2  N 0 1 N N N 18.051 5.317  18.432 0.203  0.683  5.385  NV2  PP7 1  
PP7 CV1  CV1  C 0 1 N N N 16.092 4.057  17.730 0.938  1.985  7.356  CV1  PP7 2  
PP7 CV6  CV6  C 0 1 N N S 19.306 5.599  19.125 -0.014 -0.582 4.682  CV6  PP7 3  
PP7 CV2  CV2  C 0 1 N N N 14.841 3.890  18.546 1.520  1.704  8.743  CV2  PP7 4  
PP7 CV7  CV7  C 0 1 N N N 20.523 5.492  18.214 -1.424 -1.096 4.982  CV7  PP7 5  
PP7 CV3  CV3  C 0 1 N N N 14.689 4.922  19.553 1.749  3.027  9.478  CV3  PP7 6  
PP7 CV8  CV8  C 0 1 N N N 20.678 4.116  17.637 -2.454 -0.104 4.441  CV8  PP7 7  
PP7 CV4  CV4  C 0 1 N N N 13.618 3.775  17.578 0.543  0.840  9.541  CV4  PP7 8  
PP7 CV9  CV9  C 0 1 N N N 20.527 6.581  17.157 -1.624 -2.457 4.312  CV9  PP7 9  
PP7 CV5  CV5  C 0 1 N N N 17.328 4.224  18.580 0.714  0.682  6.633  CV5  PP7 10 
PP7 CR   CR   C 0 1 N N N 19.197 6.964  19.849 0.135  -0.366 3.198  CR   PP7 11 
PP7 OV1  OV1  O 0 1 N N N 17.706 3.288  19.350 0.992  -0.367 7.173  OV1  PP7 12 
PP7 OV2  OV2  O 0 1 N N N 18.367 7.817  19.517 -0.093 0.724  2.719  OV2  PP7 13 
PP7 N1   N1   N 0 1 N N N 20.109 7.141  20.805 0.524  -1.383 2.404  N1   PP7 14 
PP7 C1   C1   C 0 1 N N S 20.115 8.328  21.685 0.777  -1.146 0.981  C1   PP7 15 
PP7 C2   C2   C 0 1 N N N 19.371 8.026  22.974 1.846  -2.121 0.484  C2   PP7 16 
PP7 C4   C4   C 0 1 N N N 19.190 9.129  23.984 2.937  -1.355 -0.219 C4   PP7 17 
PP7 O2   O2   O 0 1 N N N 19.064 8.836  25.200 3.460  -0.396 0.307  O2   PP7 18 
PP7 N2   N2   N 0 1 N N N 19.077 10.360 23.581 3.325  -1.767 -1.467 N2   PP7 19 
PP7 CB   CB   C 0 1 N N N 18.664 11.477 24.442 4.418  -0.957 -2.063 CB   PP7 20 
PP7 C3   C3   C 0 1 N N N 21.555 8.734  21.925 -0.495 -1.359 0.202  C3   PP7 21 
PP7 O1   O1   O 0 1 N N N 22.180 8.360  22.942 -1.131 -2.384 0.326  O1   PP7 22 
PP7 NL   NL   N 0 1 N N N 22.139 9.488  20.972 -0.919 -0.378 -0.645 NL   PP7 23 
PP7 CAL  CAL  C 0 1 N N R 23.553 9.847  20.935 -2.167 -0.659 -1.387 CAL  PP7 24 
PP7 CBL  CBL  C 0 1 N N N 24.234 9.323  19.655 -3.363 -0.116 -0.603 CBL  PP7 25 
PP7 CGL  CGL  C 0 1 N N N 23.971 7.860  19.291 -4.661 -0.535 -1.298 CGL  PP7 26 
PP7 CL1  CL1  C 0 1 N N N 24.599 7.488  17.969 -4.783 -2.060 -1.274 CL1  PP7 27 
PP7 CL2  CL2  C 0 1 N N N 24.428 6.913  20.416 -5.853 0.083  -0.566 CL2  PP7 28 
PP7 P    P    P 0 1 N N R 23.722 11.649 21.101 -2.079 0.154  -3.016 P    PP7 29 
PP7 O3   O3   O 0 1 N N N 22.754 12.289 20.134 -1.621 1.686  -2.825 O3   PP7 30 
PP7 O4   O4   O 0 1 N N N 25.171 12.047 20.965 -3.411 0.114  -3.660 O4   PP7 31 
PP7 O5   O5   O 0 1 N N N 23.354 11.926 22.622 -1.011 -0.612 -3.943 O5   PP7 32 
PP7 C5   C5   C 0 1 N N S 23.966 12.973 23.404 -0.035 0.353  -4.338 C5   PP7 33 
PP7 C6   C6   C 0 1 N N N 22.907 14.068 23.713 0.823  -0.219 -5.466 C6   PP7 34 
PP7 C7   C7   C 0 1 N N N 25.513 12.998 26.779 -0.766 3.985  -5.237 C7   PP7 35 
PP7 CE2  CE2  C 0 1 Y N N 21.817 13.632 24.615 2.275  -0.166 -5.069 CE2  PP7 36 
PP7 CZ   CZ   C 0 1 Y N N 21.720 14.088 25.948 3.222  0.286  -5.970 CZ   PP7 37 
PP7 CD2  CD2  C 0 1 Y N N 20.807 12.768 24.178 2.662  -0.568 -3.805 CD2  PP7 38 
PP7 CE1  CE1  C 0 1 Y N N 20.688 13.668 26.773 4.554  0.334  -5.607 CE1  PP7 39 
PP7 CD1  CD1  C 0 1 Y N N 19.738 12.758 26.326 4.941  -0.068 -4.342 CD1  PP7 40 
PP7 CG   CG   C 0 1 Y N N 19.782 12.332 24.983 3.995  -0.520 -3.441 CG   PP7 41 
PP7 CT   CT   C 0 1 N N N 24.524 12.380 24.690 -0.730 1.601  -4.820 CT   PP7 42 
PP7 OT1  OT1  O 0 1 N N N 24.976 13.328 25.465 -0.097 2.783  -4.772 OT1  PP7 43 
PP7 OT2  OT2  O 0 1 N N N 24.527 11.217 24.955 -1.858 1.536  -5.249 OT2  PP7 44 
PP7 HV2  HV2  H 0 1 N N N 17.760 5.912  17.883 -0.018 1.523  4.953  HV2  PP7 45 
PP7 HV11 1HV1 H 0 0 N N N 16.213 3.214  17.009 1.635  2.601  6.788  HV11 PP7 46 
PP7 HV12 2HV1 H 0 0 N N N 15.994 4.835  17.158 -0.010 2.511  7.460  HV12 PP7 47 
PP7 HV6  HV6  H 0 1 N N N 19.409 4.915  19.819 0.718  -1.316 5.018  HV6  PP7 48 
PP7 HCV2 HCV2 H 0 0 N N N 14.909 2.945  19.134 2.469  1.178  8.639  HCV2 PP7 49 
PP7 HCV7 HCV7 H 0 0 N N N 21.426 5.661  18.844 -1.551 -1.200 6.060  HCV7 PP7 50 
PP7 HV31 1HV3 H 0 0 N N N 13.880 4.770  20.046 2.163  2.827  10.465 HV31 PP7 51 
PP7 HV32 2HV3 H 0 0 N N N 15.589 4.977  20.208 2.445  3.643  8.909  HV32 PP7 52 
PP7 HV33 3HV3 H 0 0 N N N 14.735 5.937  19.095 0.800  3.553  9.581  HV33 PP7 53 
PP7 HV81 1HV8 H 0 0 N N N 21.568 4.037  16.970 -3.458 -0.469 4.655  HV81 PP7 54 
PP7 HV82 2HV8 H 0 0 N N N 20.705 3.342  18.439 -2.311 0.865  4.918  HV82 PP7 55 
PP7 HV83 3HV8 H 0 0 N N N 20.670 3.469  18.347 -2.327 -0.000 3.363  HV83 PP7 56 
PP7 HV41 1HV4 H 0 0 N N N 12.689 3.651  18.183 -0.405 1.366  9.645  HV41 PP7 57 
PP7 HV43 3HV4 H 0 0 N N N 13.553 4.634  16.870 0.380  -0.102 9.018  HV43 PP7 58 
PP7 HV42 2HV4 H 0 0 N N N 13.777 3.073  16.942 0.957  0.640  10.529 HV42 PP7 59 
PP7 HV91 1HV9 H 0 0 N N N 21.417 6.502  16.490 -1.438 -2.365 3.242  HV91 PP7 60 
PP7 HV92 2HV9 H 0 0 N N N 19.578 6.583  16.570 -0.930 -3.179 4.741  HV92 PP7 61 
PP7 HV93 3HV9 H 0 0 N N N 20.429 7.438  17.580 -2.648 -2.795 4.475  HV93 PP7 62 
PP7 H1   H1   H 0 1 N N N 20.716 6.542  20.913 0.636  -2.272 2.776  H1   PP7 63 
PP7 H1A  H1A  H 0 1 N N N 19.657 9.061  21.224 1.123  -0.122 0.839  H1A  PP7 64 
PP7 HC21 1HC2 H 0 0 N N N 18.490 7.700  22.735 1.396  -2.831 -0.209 HC21 PP7 65 
PP7 HC22 2HC2 H 0 0 N N N 19.834 7.297  23.416 2.269  -2.659 1.332  HC22 PP7 66 
PP7 H2   H2   H 0 1 N N N 19.256 10.531 22.758 2.921  -2.523 -1.922 H2   PP7 67 
PP7 HCB1 1HCB H 0 0 N N N 18.165 11.116 25.192 5.324  -1.559 -2.132 HCB1 PP7 68 
PP7 HCB2 2HCB H 0 0 N N N 18.061 12.045 23.938 4.604  -0.081 -1.442 HCB2 PP7 69 
PP7 HL   HL   H 0 1 N N N 21.640 9.779  20.336 -0.432 0.453  -0.754 HL   PP7 70 
PP7 HAL  HAL  H 0 1 N N N 23.993 9.429  21.704 -2.277 -1.735 -1.522 HAL  PP7 71 
PP7 HBL1 1HBL H 0 0 N N N 23.966 9.977  18.793 -3.347 -0.519 0.409  HBL1 PP7 72 
PP7 HBL2 2HBL H 0 0 N N N 23.946 9.876  18.911 -3.308 0.971  -0.562 HBL2 PP7 73 
PP7 HGL  HGL  H 0 1 N N N 23.002 7.753  19.194 -4.648 -0.187 -2.331 HGL  PP7 74 
PP7 HL11 1HL1 H 0 0 N N N 24.407 6.422  17.703 -5.707 -2.358 -1.769 HL11 PP7 75 
PP7 HL13 3HL1 H 0 0 N N N 24.267 8.174  17.155 -3.933 -2.500 -1.795 HL13 PP7 76 
PP7 HL12 2HL1 H 0 0 N N N 24.414 6.566  17.775 -4.795 -2.407 -0.241 HL12 PP7 77 
PP7 HL21 1HL2 H 0 0 N N N 24.236 5.847  20.150 -5.817 -0.194 0.487  HL21 PP7 78 
PP7 HL23 3HL2 H 0 0 N N N 25.496 7.082  20.684 -5.813 1.168  -0.657 HL23 PP7 79 
PP7 HL22 2HL2 H 0 0 N N N 24.017 7.176  21.242 -6.780 -0.284 -1.006 HL22 PP7 80 
PP7 HO3  HO3  H 0 1 N N N 22.842 13.230 20.220 -2.243 2.088  -2.203 HO3  PP7 81 
PP7 HC5  HC5  H 0 1 N N N 24.699 13.371 22.890 0.599  0.598  -3.486 HC5  PP7 82 
PP7 HC61 1HC6 H 0 0 N N N 23.356 14.829 24.115 0.535  -1.254 -5.652 HC61 PP7 83 
PP7 HC62 2HC6 H 0 0 N N N 22.517 14.367 22.877 0.672  0.367  -6.372 HC62 PP7 84 
PP7 H7A  H7A  H 0 1 N N N 25.802 13.801 27.218 -0.100 4.840  -5.121 H7A  PP7 85 
PP7 H7B  H7B  H 0 1 N N N 26.258 12.401 26.680 -1.031 3.870  -6.288 H7B  PP7 86 
PP7 H7C  H7C  H 0 1 N N N 24.831 12.574 27.306 -1.671 4.147  -4.650 H7C  PP7 87 
PP7 HZ   HZ   H 0 1 N N N 22.358 14.678 26.278 2.920  0.600  -6.958 HZ   PP7 88 
PP7 HD2  HD2  H 0 1 N N N 20.831 12.473 23.296 1.923  -0.922 -3.101 HD2  PP7 89 
PP7 HE1  HE1  H 0 1 N N N 20.630 14.001 27.639 5.294  0.687  -6.311 HE1  PP7 90 
PP7 HD1  HD1  H 0 1 N N N 19.085 12.434 26.903 5.982  -0.030 -4.058 HD1  PP7 91 
# 
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 
PP7 NV2 CV6  SING N N 1  
PP7 NV2 CV5  SING N N 2  
PP7 NV2 HV2  SING N N 3  
PP7 CV1 CV2  SING N N 4  
PP7 CV1 CV5  SING N N 5  
PP7 CV1 HV11 SING N N 6  
PP7 CV1 HV12 SING N N 7  
PP7 CV6 CV7  SING N N 8  
PP7 CV6 CR   SING N N 9  
PP7 CV6 HV6  SING N N 10 
PP7 CV2 CV3  SING N N 11 
PP7 CV2 CV4  SING N N 12 
PP7 CV2 HCV2 SING N N 13 
PP7 CV7 CV8  SING N N 14 
PP7 CV7 CV9  SING N N 15 
PP7 CV7 HCV7 SING N N 16 
PP7 CV3 HV31 SING N N 17 
PP7 CV3 HV32 SING N N 18 
PP7 CV3 HV33 SING N N 19 
PP7 CV8 HV81 SING N N 20 
PP7 CV8 HV82 SING N N 21 
PP7 CV8 HV83 SING N N 22 
PP7 CV4 HV41 SING N N 23 
PP7 CV4 HV43 SING N N 24 
PP7 CV4 HV42 SING N N 25 
PP7 CV9 HV91 SING N N 26 
PP7 CV9 HV92 SING N N 27 
PP7 CV9 HV93 SING N N 28 
PP7 CV5 OV1  DOUB N N 29 
PP7 CR  OV2  DOUB N N 30 
PP7 CR  N1   SING N N 31 
PP7 N1  C1   SING N N 32 
PP7 N1  H1   SING N N 33 
PP7 C1  C2   SING N N 34 
PP7 C1  C3   SING N N 35 
PP7 C1  H1A  SING N N 36 
PP7 C2  C4   SING N N 37 
PP7 C2  HC21 SING N N 38 
PP7 C2  HC22 SING N N 39 
PP7 C4  O2   DOUB N N 40 
PP7 C4  N2   SING N N 41 
PP7 N2  CB   SING N N 42 
PP7 N2  H2   SING N N 43 
PP7 CB  CG   SING N N 44 
PP7 CB  HCB1 SING N N 45 
PP7 CB  HCB2 SING N N 46 
PP7 C3  O1   DOUB N N 47 
PP7 C3  NL   SING N N 48 
PP7 NL  CAL  SING N N 49 
PP7 NL  HL   SING N N 50 
PP7 CAL CBL  SING N N 51 
PP7 CAL P    SING N N 52 
PP7 CAL HAL  SING N N 53 
PP7 CBL CGL  SING N N 54 
PP7 CBL HBL1 SING N N 55 
PP7 CBL HBL2 SING N N 56 
PP7 CGL CL1  SING N N 57 
PP7 CGL CL2  SING N N 58 
PP7 CGL HGL  SING N N 59 
PP7 CL1 HL11 SING N N 60 
PP7 CL1 HL13 SING N N 61 
PP7 CL1 HL12 SING N N 62 
PP7 CL2 HL21 SING N N 63 
PP7 CL2 HL23 SING N N 64 
PP7 CL2 HL22 SING N N 65 
PP7 P   O3   SING N N 66 
PP7 P   O4   DOUB N N 67 
PP7 P   O5   SING N N 68 
PP7 O3  HO3  SING N N 69 
PP7 O5  C5   SING N N 70 
PP7 C5  C6   SING N N 71 
PP7 C5  CT   SING N N 72 
PP7 C5  HC5  SING N N 73 
PP7 C6  CE2  SING N N 74 
PP7 C6  HC61 SING N N 75 
PP7 C6  HC62 SING N N 76 
PP7 C7  OT1  SING N N 77 
PP7 C7  H7A  SING N N 78 
PP7 C7  H7B  SING N N 79 
PP7 C7  H7C  SING N N 80 
PP7 CE2 CZ   DOUB Y N 81 
PP7 CE2 CD2  SING Y N 82 
PP7 CZ  CE1  SING Y N 83 
PP7 CZ  HZ   SING N N 84 
PP7 CD2 CG   DOUB Y N 85 
PP7 CD2 HD2  SING N N 86 
PP7 CE1 CD1  DOUB Y N 87 
PP7 CE1 HE1  SING N N 88 
PP7 CD1 CG   SING Y N 89 
PP7 CD1 HD1  SING N N 90 
PP7 CT  OT1  SING N N 91 
PP7 CT  OT2  DOUB N N 92 
# 
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 
PP7 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC2C(=O)NC(CC(C)C)P(=O)(O)OC(C(=O)OC)Cc1cc(ccc1)CNC(=O)C2)C(C)C)CC(C)C 
PP7 InChI            InChI                1.02b 
;InChI=1/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27-/m0/s1/f/h31-34,40H
;
PP7 InChIKey         InChI                1.02b BOYAGOIPWLIWCX-NFSRHPHBDV 
PP7 SMILES_CANONICAL CACTVS               3.341 COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@](O)(=O)O1)c2 
PP7 SMILES           CACTVS               3.341 COC(=O)[CH]1Cc2cccc(CNC(=O)C[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(=O)N[CH](CC(C)C)[P](O)(=O)O1)c2 
PP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCc2cccc(c2)C[C@H](O[P@]1(=O)O)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C 
PP7 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC1NC(=O)C(CC(=O)NCc2cccc(c2)CC(OP1(=O)O)C(=O)OC)NC(=O)C(C(C)C)NC(=O)CC(C)C 
# 
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 
PP7 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (6S,9R,10R,12S)-10-hydroxy-6-{[N-(3-methylbutanoyl)-L-valyl]amino}-9-(2-methylpropyl)-4,7-dioxo-11-oxa-3,8-diaza-10-phosphabicyclo[12.3.1]octadeca-1(18),14,16-triene-12-carboxylate 10-oxide" 
PP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"methyl (3S,5R,6R,9S)-5-hydroxy-9-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-6-(2-methylpropyl)-5,8,11-trioxo-4-oxa-7,12-diaza-5$l^{5}-phosphabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-3-carboxylate" 
# 
