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 2011-06-04 _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 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" PP7 InChI InChI 1.03 ;InChI=1S/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 ; PP7 InChIKey InChI 1.03 BOYAGOIPWLIWCX-IDJLGEMNSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PP7 "Create component" 1999-08-23 RCSB PP7 "Modify descriptor" 2011-06-04 RCSB #