data_OZP # _chem_comp.id OZP _chem_comp.name "9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2019-11-22 _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 528.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZP _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 6PVE _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 OZP C1 C1 C 0 1 Y N N 3.019 1.551 -11.190 -4.954 -2.177 1.074 C1 OZP 1 OZP C2 C2 C 0 1 Y N N 2.362 2.073 -10.074 -5.061 -0.814 0.748 C2 OZP 2 OZP C4 C3 C 0 1 Y N N 4.386 2.108 -8.945 -7.161 -0.775 1.681 C4 OZP 3 OZP C6 C4 C 0 1 Y N N 4.406 1.318 -11.124 -6.036 -2.790 1.728 C6 OZP 4 OZP C8 C5 C 0 1 Y N N 0.914 1.769 -11.658 -3.111 -1.602 0.086 C8 OZP 5 OZP C10 C6 C 0 1 N N S -0.070 2.675 -9.583 -3.523 0.841 -0.392 C10 OZP 6 OZP C12 C7 C 0 1 N N R -1.069 2.995 -7.421 -1.711 0.562 -1.807 C12 OZP 7 OZP C13 C8 C 0 1 N N S -1.301 4.064 -8.147 -2.816 1.183 -2.700 C13 OZP 8 OZP C14 C9 C 0 1 N N R -0.407 3.949 -9.547 -4.078 1.012 -1.819 C14 OZP 9 OZP C15 C10 C 0 1 N N N -2.343 2.085 -7.375 -0.340 1.137 -2.169 C15 OZP 10 OZP C18 C11 C 0 1 N N N -3.188 2.331 -5.079 0.640 0.912 0.033 C18 OZP 11 OZP C19 C12 C 0 1 N N N -2.941 3.582 -4.186 0.747 2.437 0.095 C19 OZP 12 OZP C20 C13 C 0 1 N N S -2.855 3.308 -2.656 0.823 2.884 1.556 C20 OZP 13 OZP N21 N1 N 0 1 N N N -1.715 2.447 -2.335 -0.438 2.555 2.234 N21 OZP 14 OZP C24 C14 C 0 1 N N N -4.722 2.672 -7.011 2.031 0.702 -1.938 C24 OZP 15 OZP C25 C15 C 0 1 N N N -5.328 1.301 -6.701 3.020 -0.299 -1.339 C25 OZP 16 OZP C26 C16 C 0 1 N N N -6.706 1.154 -7.442 4.429 0.004 -1.855 C26 OZP 17 OZP C27 C17 C 0 1 Y N N -7.543 -0.062 -7.011 5.403 -0.982 -1.265 C27 OZP 18 OZP C28 C18 C 0 1 Y N N -7.364 -1.281 -7.680 6.026 -0.700 -0.066 C28 OZP 19 OZP C29 C19 C 0 1 Y N N -8.120 -2.385 -7.321 6.928 -1.615 0.479 C29 OZP 20 OZP C30 C20 C 0 1 Y N N -9.050 -2.291 -6.289 7.195 -2.809 -0.193 C30 OZP 21 OZP C31 C21 C 0 1 Y N N -9.224 -1.073 -5.620 6.566 -3.077 -1.391 C31 OZP 22 OZP C32 C22 C 0 1 Y N N -8.468 0.043 -5.985 5.668 -2.169 -1.923 C32 OZP 23 OZP C33 C23 C 0 1 N N N -7.920 -3.713 -8.068 7.600 -1.320 1.763 C33 OZP 24 OZP C36 C24 C 0 1 N N N -4.121 2.671 -2.178 1.051 4.373 1.614 C36 OZP 25 OZP N16 N2 N 0 1 N N N -3.301 2.780 -6.494 0.697 0.473 -1.368 N16 OZP 26 OZP N17 N3 N 0 1 N N N 5.154 0.741 -12.330 -5.988 -4.129 2.074 N17 OZP 27 OZP N3 N4 N 0 1 Y N N 3.078 2.340 -8.973 -6.172 -0.159 1.068 N3 OZP 28 OZP N34 N5 N 0 1 N N N -6.600 -4.130 -8.447 8.471 -2.205 2.287 N34 OZP 29 OZP N5 N6 N 0 1 Y N N 5.041 1.606 -9.999 -7.107 -2.053 2.007 N5 OZP 30 OZP N7 N7 N 0 1 Y N N 2.091 1.382 -12.126 -3.742 -2.597 0.639 N7 OZP 31 OZP N9 N8 N 0 1 Y N N 1.069 2.212 -10.416 -3.884 -0.480 0.128 N9 OZP 32 OZP O11 O1 O 0 1 N N N 0.137 2.266 -8.092 -2.092 0.960 -0.473 O11 OZP 33 OZP O22 O2 O 0 1 N N N -0.880 5.213 -7.406 -2.947 0.461 -3.925 O22 OZP 34 OZP O23 O3 O 0 1 N N N 0.679 4.868 -9.500 -4.808 -0.151 -2.214 O23 OZP 35 OZP O35 O4 O 0 1 N N N -8.851 -4.372 -8.337 7.366 -0.279 2.346 O35 OZP 36 OZP O37 O5 O 0 1 N N N -5.212 3.054 -2.622 0.124 5.119 1.824 O37 OZP 37 OZP O38 O6 O 0 1 N N N -4.080 1.775 -1.337 2.285 4.870 1.433 O38 OZP 38 OZP H1 H1 H 0 1 N N N 4.938 2.331 -8.044 -8.051 -0.213 1.926 H1 OZP 39 OZP H2 H2 H 0 1 N N N -0.020 1.730 -12.199 -2.122 -1.658 -0.343 H2 OZP 40 OZP H3 H3 H 0 1 N N N -0.945 2.100 -9.921 -3.924 1.620 0.257 H3 OZP 41 OZP H4 H4 H 0 1 N N N -0.789 3.250 -6.388 -1.707 -0.524 -1.900 H4 OZP 42 OZP H5 H5 H 0 1 N N N -2.359 4.156 -8.435 -2.615 2.237 -2.891 H5 OZP 43 OZP H6 H6 H 0 1 N N N -1.080 4.210 -10.377 -4.711 1.897 -1.879 H6 OZP 44 OZP H7 H7 H 0 1 N N N -2.766 1.967 -8.383 -0.144 0.969 -3.228 H7 OZP 45 OZP H8 H8 H 0 1 N N N -2.093 1.096 -6.964 -0.328 2.207 -1.963 H8 OZP 46 OZP H9 H9 H 0 1 N N N -4.119 1.833 -4.772 1.467 0.467 0.587 H9 OZP 47 OZP H10 H10 H 0 1 N N N -2.346 1.630 -4.978 -0.305 0.596 0.475 H10 OZP 48 OZP H11 H11 H 0 1 N N N -1.993 4.042 -4.502 1.646 2.759 -0.431 H11 OZP 49 OZP H12 H12 H 0 1 N N N -3.766 4.289 -4.358 -0.129 2.882 -0.377 H12 OZP 50 OZP H13 H13 H 0 1 N N N -2.732 4.274 -2.145 1.647 2.370 2.051 H13 OZP 51 OZP H14 H14 H 0 1 N N N -1.684 2.288 -1.348 -0.390 2.782 3.216 H14 OZP 52 OZP H15 H15 H 0 1 N N N -1.813 1.573 -2.810 -1.218 3.020 1.793 H15 OZP 53 OZP H17 H17 H 0 1 N N N -4.719 2.823 -8.101 2.355 1.717 -1.707 H17 OZP 54 OZP H18 H18 H 0 1 N N N -5.336 3.450 -6.535 1.991 0.571 -3.019 H18 OZP 55 OZP H19 H19 H 0 1 N N N -5.484 1.206 -5.616 3.007 -0.217 -0.252 H19 OZP 56 OZP H20 H20 H 0 1 N N N -4.642 0.512 -7.043 2.737 -1.310 -1.631 H20 OZP 57 OZP H21 H21 H 0 1 N N N -6.507 1.068 -8.520 4.442 -0.077 -2.942 H21 OZP 58 OZP H22 H22 H 0 1 N N N -7.297 2.062 -7.249 4.713 1.015 -1.563 H22 OZP 59 OZP H23 H23 H 0 1 N N N -6.637 -1.359 -8.475 5.816 0.225 0.449 H23 OZP 60 OZP H24 H24 H 0 1 N N N -9.635 -3.154 -6.006 7.893 -3.520 0.223 H24 OZP 61 OZP H25 H25 H 0 1 N N N -9.945 -0.997 -4.819 6.772 -4.001 -1.912 H25 OZP 62 OZP H26 H26 H 0 1 N N N -8.604 0.983 -5.470 5.174 -2.386 -2.859 H26 OZP 63 OZP H28 H28 H 0 1 N N N 6.123 0.641 -12.105 -5.201 -4.656 1.865 H28 OZP 64 OZP H29 H29 H 0 1 N N N 4.772 -0.153 -12.563 -6.742 -4.541 2.525 H29 OZP 65 OZP H30 H30 H 0 1 N N N -6.470 -4.988 -8.944 8.657 -3.035 1.822 H30 OZP 66 OZP H31 H31 H 0 1 N N N -5.810 -3.563 -8.214 8.911 -2.011 3.129 H31 OZP 67 OZP H32 H32 H 0 1 N N N -1.390 5.279 -6.607 -3.626 0.812 -4.518 H32 OZP 68 OZP H33 H33 H 0 1 N N N 0.342 5.756 -9.477 -5.181 -0.098 -3.105 H33 OZP 69 OZP H34 H34 H 0 1 N N N -4.963 1.487 -1.137 2.382 5.831 1.480 H34 OZP 70 # # 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 OZP N17 C6 SING N N 1 OZP N7 C8 DOUB Y N 2 OZP N7 C1 SING Y N 3 OZP C8 N9 SING Y N 4 OZP C1 C6 DOUB Y N 5 OZP C1 C2 SING Y N 6 OZP C6 N5 SING Y N 7 OZP N9 C2 SING Y N 8 OZP N9 C10 SING N N 9 OZP C2 N3 DOUB Y N 10 OZP N5 C4 DOUB Y N 11 OZP C10 C14 SING N N 12 OZP C10 O11 SING N N 13 OZP C14 O23 SING N N 14 OZP C14 C13 SING N N 15 OZP N3 C4 SING Y N 16 OZP N34 C33 SING N N 17 OZP O35 C33 DOUB N N 18 OZP C13 C12 SING N N 19 OZP C13 O22 SING N N 20 OZP O11 C12 SING N N 21 OZP C33 C29 SING N N 22 OZP C28 C29 DOUB Y N 23 OZP C28 C27 SING Y N 24 OZP C26 C27 SING N N 25 OZP C26 C25 SING N N 26 OZP C12 C15 SING N N 27 OZP C15 N16 SING N N 28 OZP C29 C30 SING Y N 29 OZP C24 C25 SING N N 30 OZP C24 N16 SING N N 31 OZP C27 C32 DOUB Y N 32 OZP N16 C18 SING N N 33 OZP C30 C31 DOUB Y N 34 OZP C32 C31 SING Y N 35 OZP C18 C19 SING N N 36 OZP C19 C20 SING N N 37 OZP C20 N21 SING N N 38 OZP C20 C36 SING N N 39 OZP O37 C36 DOUB N N 40 OZP C36 O38 SING N N 41 OZP C4 H1 SING N N 42 OZP C8 H2 SING N N 43 OZP C10 H3 SING N N 44 OZP C12 H4 SING N N 45 OZP C13 H5 SING N N 46 OZP C14 H6 SING N N 47 OZP C15 H7 SING N N 48 OZP C15 H8 SING N N 49 OZP C18 H9 SING N N 50 OZP C18 H10 SING N N 51 OZP C19 H11 SING N N 52 OZP C19 H12 SING N N 53 OZP C20 H13 SING N N 54 OZP N21 H14 SING N N 55 OZP N21 H15 SING N N 56 OZP C24 H17 SING N N 57 OZP C24 H18 SING N N 58 OZP C25 H19 SING N N 59 OZP C25 H20 SING N N 60 OZP C26 H21 SING N N 61 OZP C26 H22 SING N N 62 OZP C28 H23 SING N N 63 OZP C30 H24 SING N N 64 OZP C31 H25 SING N N 65 OZP C32 H26 SING N N 66 OZP N17 H28 SING N N 67 OZP N17 H29 SING N N 68 OZP N34 H30 SING N N 69 OZP N34 H31 SING N N 70 OZP O22 H32 SING N N 71 OZP O23 H33 SING N N 72 OZP O38 H34 SING N N 73 # # 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 OZP SMILES ACDLabs 12.01 "c12c(ncnc1n(cn2)C4C(C(C(CN(CCC(N)C(O)=O)CCCc3cccc(c3)C(N)=O)O4)O)O)N" OZP InChI InChI 1.03 "InChI=1S/C24H32N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,2,4,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23-/m0/s1" OZP InChIKey InChI 1.03 VSETVFOQAVXGIV-LWXSJTDASA-N OZP SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CCCc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O" OZP SMILES CACTVS 3.385 "N[CH](CCN(CCCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" OZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@H](O2)n3cnc4c3ncnc4N)O)O" OZP SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" # # 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 OZP "SYSTEMATIC NAME" ACDLabs 12.01 "9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine" OZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-4-[3-(3-aminocarbonylphenyl)propyl-[[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-butanoic 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 OZP "Create component" 2019-07-22 RCSB OZP "Initial release" 2019-11-27 RCSB ##