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 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 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 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" PP6 InChI InChI 1.03 "InChI=1S/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" PP6 InChIKey InChI 1.03 BJANYCOFDSBOJK-OIKPOIBNSA-M # 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 PP6 "SYSTEMATIC NAME" ACDLabs 10.04 "(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PP6 "Create component" 1999-07-08 RCSB PP6 "Modify descriptor" 2011-06-04 RCSB #