data_PVB # _chem_comp.id PVB _chem_comp.name "PURVALANOL B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 432.904 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVB _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 1V0P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 PVB N1 N1 N 0 1 Y N N 30.446 29.119 -5.008 -0.166 0.216 0.114 N1 PVB 1 PVB C9 C9 C 0 1 N N N 25.936 29.361 -2.426 -5.150 1.564 -0.501 C9 PVB 2 PVB N9 N9 N 0 1 Y N N 26.804 30.001 -3.461 -3.772 2.019 -0.299 N9 PVB 3 PVB C4 C4 C 0 1 Y N N 28.000 29.617 -3.903 -2.662 1.221 -0.181 C4 PVB 4 PVB N3 N3 N 0 1 Y N N 28.780 28.492 -3.462 -2.445 -0.090 -0.202 N3 PVB 5 PVB C2 C2 C 0 1 Y N N 29.975 28.287 -4.044 -1.221 -0.571 -0.057 C2 PVB 6 PVB C6 C6 C 0 1 Y N N 29.773 30.216 -5.456 -0.293 1.537 0.148 C6 PVB 7 PVB C5 C5 C 0 1 Y N N 28.513 30.525 -4.931 -1.576 2.093 -0.002 C5 PVB 8 PVB N7 N7 N 0 1 Y N N 27.577 31.458 -5.070 -2.069 3.356 -0.020 N7 PVB 9 PVB C8 C8 C 0 1 Y N N 26.556 31.129 -4.183 -3.358 3.315 -0.194 C8 PVB 10 PVB N6 N6 N 0 1 N N N 30.328 31.012 -6.410 0.814 2.350 0.328 N6 PVB 11 PVB C1A C1A C 0 1 Y N N 31.452 30.640 -7.057 2.091 1.798 0.321 C1A PVB 12 PVB C2A C2A C 0 1 Y N N 31.349 30.393 -8.431 3.082 2.332 1.141 C2A PVB 13 PVB C3A C3A C 0 1 Y N N 32.472 30.011 -9.171 4.347 1.789 1.137 C3A PVB 14 PVB C4A C4A C 0 1 Y N N 33.706 29.851 -8.524 4.636 0.700 0.310 C4A PVB 15 PVB C5A C5A C 0 1 Y N N 33.828 30.105 -7.058 3.638 0.164 -0.512 C5A PVB 16 PVB CL1 CL1 CL 0 0 N N N 35.147 29.952 -6.331 3.991 -1.188 -1.541 CL1 PVB 17 PVB C6A C6A C 0 1 Y N N 32.674 30.502 -6.368 2.373 0.710 -0.499 C6A PVB 18 PVB CX CX C 0 1 N N N 34.885 29.430 -9.339 5.989 0.116 0.304 CX PVB 19 PVB OX1 OX1 O 0 1 N N N 35.765 28.706 -8.802 6.950 0.633 1.096 OX1 PVB 20 PVB OX2 OX2 O 0 1 N N N 34.925 29.827 -10.524 6.239 -0.831 -0.415 OX2 PVB 21 PVB N2 N2 N 0 1 N N N 30.697 27.218 -3.648 -1.034 -1.943 -0.086 N2 PVB 22 PVB C12 C12 C 0 1 N N R 32.059 27.039 -4.104 -2.191 -2.839 -0.157 C12 PVB 23 PVB C13 C13 C 0 1 N N N 32.429 25.543 -4.073 -2.602 -3.254 1.257 C13 PVB 24 PVB C16 C16 C 0 1 N N N 31.613 24.760 -5.102 -3.068 -2.022 2.036 C16 PVB 25 PVB C14 C14 C 0 1 N N N 32.250 24.894 -2.698 -3.744 -4.270 1.179 C14 PVB 26 PVB C15 C15 C 0 1 N N N 32.940 28.047 -3.331 -1.824 -4.083 -0.968 C15 PVB 27 PVB O1 O1 O 0 1 N N N 33.819 27.440 -2.408 -0.816 -4.823 -0.275 O1 PVB 28 PVB C11 C11 C 0 1 N N N 25.714 27.864 -2.678 -6.021 2.042 0.662 C11 PVB 29 PVB C10 C10 C 0 1 N N N 26.509 29.604 -1.036 -5.690 2.138 -1.813 C10 PVB 30 PVB H9 H9 H 0 1 N N N 24.945 29.834 -2.494 -5.170 0.475 -0.546 H9 PVB 31 PVB H111 H111 H 0 0 N N N 25.661 27.678 -3.761 -6.002 3.131 0.707 H111 PVB 32 PVB H112 H112 H 0 0 N N N 26.550 27.292 -2.248 -7.046 1.703 0.512 H112 PVB 33 PVB H113 H113 H 0 0 N N N 24.772 27.549 -2.205 -5.637 1.633 1.596 H113 PVB 34 PVB H101 H101 H 0 0 N N N 27.606 29.663 -1.096 -5.069 1.797 -2.641 H101 PVB 35 PVB H102 H102 H 0 0 N N N 26.113 30.549 -0.636 -6.715 1.799 -1.963 H102 PVB 36 PVB H103 H103 H 0 0 N N N 26.222 28.776 -0.372 -5.670 3.227 -1.768 H103 PVB 37 PVB H8 H8 H 0 1 N N N 25.653 31.712 -4.077 -4.004 4.179 -0.247 H8 PVB 38 PVB H2 H2 H 0 1 N N N 30.747 27.275 -2.651 -0.137 -2.311 -0.059 H2 PVB 39 PVB H6 H6 H 0 1 N N N 29.896 31.886 -6.635 0.698 3.305 0.458 H6 PVB 40 PVB H2A H2A H 0 1 N N N 30.394 30.498 -8.924 2.858 3.174 1.779 H2A PVB 41 PVB H6A H6A H 0 1 N N N 32.721 30.702 -5.308 1.600 0.296 -1.130 H6A PVB 42 PVB H3A H3A H 0 1 N N N 32.390 29.840 -10.234 5.115 2.205 1.773 H3A PVB 43 PVB HX1 HX1 H 0 1 N N N 36.449 28.516 -9.434 7.822 0.217 1.057 HX1 PVB 44 PVB H12 H12 H 0 1 N N N 32.225 27.286 -5.163 -3.021 -2.322 -0.639 H12 PVB 45 PVB H13 H13 H 0 1 N N N 33.500 25.501 -4.320 -1.750 -3.705 1.766 H13 PVB 46 PVB H151 H151 H 0 0 N N N 33.544 28.604 -4.062 -2.709 -4.707 -1.096 H151 PVB 47 PVB H152 H152 H 0 0 N N N 32.263 28.695 -2.756 -1.448 -3.782 -1.945 H152 PVB 48 PVB H161 H161 H 0 0 N N N 30.605 24.572 -4.705 -3.959 -1.609 1.563 H161 PVB 49 PVB H162 H162 H 0 0 N N N 31.538 25.344 -6.031 -3.300 -2.307 3.062 H162 PVB 50 PVB H163 H163 H 0 0 N N N 32.110 23.801 -5.310 -2.276 -1.273 2.037 H163 PVB 51 PVB H141 H141 H 0 0 N N N 32.207 23.801 -2.811 -3.383 -5.187 0.713 H141 PVB 52 PVB H142 H142 H 0 0 N N N 33.099 25.163 -2.053 -4.103 -4.490 2.184 H142 PVB 53 PVB H143 H143 H 0 0 N N N 31.315 25.252 -2.243 -4.558 -3.856 0.585 H143 PVB 54 PVB H1 H1 H 0 1 N N N 34.665 27.304 -2.818 -0.535 -5.627 -0.733 H1 PVB 55 # # 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 PVB N1 C2 SING Y N 1 PVB N1 C6 DOUB Y N 2 PVB C9 N9 SING N N 3 PVB C9 C11 SING N N 4 PVB C9 C10 SING N N 5 PVB N9 C4 SING Y N 6 PVB N9 C8 SING Y N 7 PVB C4 N3 SING Y N 8 PVB C4 C5 DOUB Y N 9 PVB N3 C2 DOUB Y N 10 PVB C2 N2 SING N N 11 PVB C6 C5 SING Y N 12 PVB C6 N6 SING N N 13 PVB C5 N7 SING Y N 14 PVB N7 C8 DOUB Y N 15 PVB N6 C1A SING N N 16 PVB C1A C2A DOUB Y N 17 PVB C1A C6A SING Y N 18 PVB C2A C3A SING Y N 19 PVB C3A C4A DOUB Y N 20 PVB C4A C5A SING Y N 21 PVB C4A CX SING N N 22 PVB C5A CL1 SING N N 23 PVB C5A C6A DOUB Y N 24 PVB CX OX1 SING N N 25 PVB CX OX2 DOUB N N 26 PVB N2 C12 SING N N 27 PVB C12 C13 SING N N 28 PVB C12 C15 SING N N 29 PVB C13 C16 SING N N 30 PVB C13 C14 SING N N 31 PVB C15 O1 SING N N 32 PVB C9 H9 SING N N 33 PVB C11 H111 SING N N 34 PVB C11 H112 SING N N 35 PVB C11 H113 SING N N 36 PVB C10 H101 SING N N 37 PVB C10 H102 SING N N 38 PVB C10 H103 SING N N 39 PVB C8 H8 SING N N 40 PVB N2 H2 SING N N 41 PVB N6 H6 SING N N 42 PVB C2A H2A SING N N 43 PVB C6A H6A SING N N 44 PVB C3A H3A SING N N 45 PVB OX1 HX1 SING N N 46 PVB C12 H12 SING N N 47 PVB C13 H13 SING N N 48 PVB C15 H151 SING N N 49 PVB C15 H152 SING N N 50 PVB C16 H161 SING N N 51 PVB C16 H162 SING N N 52 PVB C16 H163 SING N N 53 PVB C14 H141 SING N N 54 PVB C14 H142 SING N N 55 PVB C14 H143 SING N N 56 PVB O1 H1 SING N N 57 # # 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 PVB SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO" PVB SMILES_CANONICAL CACTVS 3.352 "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1" PVB SMILES CACTVS 3.352 "CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1" PVB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O" PVB SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O" PVB InChI InChI 1.03 "InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1" PVB InChIKey InChI 1.03 ZKDXRFMOHZVXSG-HNNXBMFYSA-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 PVB "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid" PVB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PVB "Create component" 1999-07-08 EBI PVB "Modify aromatic_flag" 2011-06-04 RCSB PVB "Modify descriptor" 2011-06-04 RCSB PVB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PVB _pdbx_chem_comp_synonyms.name "2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##