data_P0V # _chem_comp.id P0V _chem_comp.name "9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 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 524.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0V _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 6PVS _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 P0V C28 C1 C 0 1 Y N N 7.380 1.504 -8.040 -5.751 -2.000 -0.629 C28 P0V 1 P0V C29 C2 C 0 1 Y N N 8.282 2.580 -7.911 -6.674 -2.886 -0.076 C29 P0V 2 P0V C30 C3 C 0 1 Y N N 9.253 2.558 -6.926 -6.436 -3.443 1.182 C30 P0V 3 P0V C27 C4 C 0 1 Y N N 7.457 0.412 -7.199 -4.595 -1.677 0.079 C27 P0V 4 P0V C26 C5 C 0 1 N N N 6.438 -0.726 -7.403 -3.642 -0.767 -0.481 C26 P0V 5 P0V C19 C6 C 0 1 N N N 3.706 -2.669 -4.962 -1.430 3.321 0.163 C19 P0V 6 P0V C14 C7 C 0 1 N N S -0.727 -4.156 -9.125 4.003 1.478 -0.600 C14 P0V 7 P0V C15 C8 C 0 1 N N N 2.239 -2.536 -8.458 0.395 1.698 -1.251 C15 P0V 8 P0V C13 C9 C 0 1 N N R 0.250 -4.066 -8.034 2.799 2.386 -0.970 C13 P0V 9 P0V C12 C10 C 0 1 N N R 0.807 -2.685 -8.007 1.613 1.635 -0.326 C12 P0V 10 P0V C6 C11 C 0 1 Y N N -4.567 -1.126 -11.555 6.661 -3.186 0.876 C6 P0V 11 P0V C4 C12 C 0 1 Y N N -4.737 -1.907 -9.354 6.959 -2.498 -1.307 C4 P0V 12 P0V N3 N1 N 0 1 Y N N -3.475 -2.333 -9.343 5.918 -1.693 -1.267 N3 P0V 13 P0V C2 C13 C 0 1 Y N N -2.703 -2.175 -10.431 5.188 -1.585 -0.162 C2 P0V 14 P0V C1 C14 C 0 1 Y N N -3.259 -1.549 -11.581 5.542 -2.342 0.967 C1 P0V 15 P0V N9 N2 N 0 1 Y N N -1.569 -2.424 -10.818 4.078 -0.863 0.199 N9 P0V 16 P0V C8 C15 C 0 1 Y N N -1.172 -2.114 -11.942 3.788 -1.179 1.492 C8 P0V 17 P0V C10 C16 C 0 1 N N S -0.561 -3.019 -10.019 3.342 0.078 -0.650 C10 P0V 18 P0V C18 C17 C 0 1 N N N 2.785 -3.161 -6.102 -1.169 1.875 0.589 C18 P0V 19 P0V C20 C18 C 0 1 N N R 3.066 -2.567 -3.591 -1.984 4.110 1.351 C20 P0V 20 P0V C24 C19 C 0 1 N N N 4.623 -2.776 -7.784 -1.880 0.913 -1.516 C24 P0V 21 P0V C25 C20 C 0 1 N N N 5.644 -1.617 -7.567 -2.860 -0.022 -0.941 C25 P0V 22 P0V C31 C21 C 0 1 Y N N 9.335 1.455 -6.067 -5.288 -3.118 1.878 C31 P0V 23 P0V C32 C22 C 0 1 Y N N 8.436 0.380 -6.203 -4.369 -2.241 1.336 C32 P0V 24 P0V C33 C23 C 0 1 N N N 8.107 3.748 -8.894 -7.904 -3.234 -0.820 C33 P0V 25 P0V C36 C24 C 0 1 N N N 4.368 -2.423 -2.675 -2.357 5.499 0.902 C36 P0V 26 P0V N16 N3 N 0 1 N N N 3.231 -2.412 -7.335 -0.760 1.087 -0.581 N16 P0V 27 P0V N17 N4 N 0 1 N N N -5.107 -0.474 -12.733 7.054 -3.960 1.954 N17 P0V 28 P0V N21 N5 N 0 1 N N N 2.080 -3.362 -2.924 -0.962 4.194 2.403 N21 P0V 29 P0V N34 N6 N 0 1 N N N 6.813 4.436 -8.853 -8.795 -4.091 -0.285 N34 P0V 30 P0V N5 N7 N 0 1 Y N N -5.275 -1.313 -10.436 7.330 -3.229 -0.272 N5 P0V 31 P0V N7 N8 N 0 1 Y N N -2.194 -1.538 -12.543 4.647 -2.047 1.941 N7 P0V 32 P0V O11 O1 O 0 1 N N N -0.005 -1.919 -9.038 2.013 0.272 -0.142 O11 P0V 33 P0V O22 O2 O 0 1 N N N 1.340 -5.019 -8.113 2.639 2.468 -2.387 O22 P0V 34 P0V O23 O3 O 0 1 N N N -0.436 -5.286 -9.976 5.048 1.590 -1.568 O23 P0V 35 P0V O35 O4 O 0 1 N N N 8.962 4.070 -9.661 -8.110 -2.748 -1.915 O35 P0V 36 P0V O37 O5 O 0 1 N N N 4.557 -1.490 -1.852 -3.519 5.709 0.264 O37 P0V 37 P0V O38 O6 O 0 1 N N N 5.349 -3.243 -2.678 -1.610 6.424 1.116 O38 P0V 38 P0V H281 H1 H 0 0 N N N 6.619 1.535 -8.806 -5.929 -1.570 -1.603 H281 P0V 39 P0V H301 H2 H 0 0 N N N 9.941 3.384 -6.820 -7.150 -4.129 1.612 H301 P0V 40 P0V H192 H3 H 0 0 N N N 4.553 -3.367 -4.888 -0.498 3.776 -0.171 H192 P0V 41 P0V H191 H4 H 0 0 N N N 4.077 -1.670 -5.236 -2.154 3.335 -0.651 H191 P0V 42 P0V H141 H5 H 0 0 N N N -1.753 -4.205 -8.732 4.372 1.703 0.401 H141 P0V 43 P0V H152 H6 H 0 0 N N N 2.505 -3.419 -9.057 0.171 2.739 -1.485 H152 P0V 44 P0V H151 H7 H 0 0 N N N 2.311 -1.634 -9.083 0.610 1.156 -2.172 H151 P0V 45 P0V H131 H8 H 0 0 N N N -0.283 -4.231 -7.086 2.912 3.378 -0.533 H131 P0V 46 P0V H121 H9 H 0 0 N N N 0.673 -2.236 -7.012 1.369 2.084 0.637 H121 P0V 47 P0V H41 H10 H 0 1 N N N -5.345 -2.042 -8.472 7.531 -2.563 -2.221 H41 P0V 48 P0V H81 H11 H 0 1 N N N -0.187 -2.280 -12.352 2.966 -0.771 2.061 H81 P0V 49 P0V H101 H12 H 0 0 N N N 0.278 -3.264 -10.687 3.307 -0.288 -1.676 H101 P0V 50 P0V H182 H13 H 0 0 N N N 1.734 -2.932 -5.873 -0.375 1.854 1.336 H182 P0V 51 P0V H181 H14 H 0 0 N N N 2.900 -4.245 -6.248 -2.079 1.451 1.013 H181 P0V 52 P0V H201 H15 H 0 0 N N N 2.647 -1.550 -3.579 -2.868 3.606 1.742 H201 P0V 53 P0V H242 H16 H 0 0 N N N 4.594 -3.025 -8.855 -1.507 0.514 -2.459 H242 P0V 54 P0V H241 H17 H 0 0 N N N 4.959 -3.654 -7.213 -2.357 1.877 -1.694 H241 P0V 55 P0V H311 H18 H 0 0 N N N 10.091 1.429 -5.297 -5.109 -3.552 2.851 H311 P0V 56 P0V H321 H19 H 0 0 N N N 8.503 -0.468 -5.538 -3.474 -1.992 1.885 H321 P0V 57 P0V H172 H21 H 0 0 N N N -6.055 -0.206 -12.561 7.826 -4.542 1.877 H172 P0V 58 P0V H171 H22 H 0 0 N N N -4.563 0.339 -12.943 6.558 -3.920 2.786 H171 P0V 59 P0V H211 H23 H 0 0 N N N 1.905 -2.983 -2.015 -0.742 3.278 2.767 H211 P0V 60 P0V H212 H24 H 0 0 N N N 1.233 -3.358 -3.456 -0.133 4.658 2.066 H212 P0V 61 P0V H341 H26 H 0 0 N N N 6.630 5.195 -9.478 -8.631 -4.479 0.589 H341 P0V 62 P0V H342 H27 H 0 0 N N N 6.113 4.146 -8.200 -9.602 -4.319 -0.772 H342 P0V 63 P0V H221 H28 H 0 0 N N N 1.924 -4.895 -7.374 3.398 2.853 -2.846 H221 P0V 64 P0V H231 H29 H 0 0 N N N -0.519 -6.089 -9.476 5.418 2.480 -1.646 H231 P0V 65 P0V H3 H30 H 0 1 N N N 5.394 -1.613 -1.420 -3.714 6.617 -0.005 H3 P0V 66 # # 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 P0V N17 C6 SING N N 1 P0V N7 C8 DOUB Y N 2 P0V N7 C1 SING Y N 3 P0V C8 N9 SING Y N 4 P0V C1 C6 DOUB Y N 5 P0V C1 C2 SING Y N 6 P0V C6 N5 SING Y N 7 P0V N9 C2 SING Y N 8 P0V N9 C10 SING N N 9 P0V N5 C4 DOUB Y N 10 P0V C2 N3 DOUB Y N 11 P0V C10 C14 SING N N 12 P0V C10 O11 SING N N 13 P0V O23 C14 SING N N 14 P0V O35 C33 DOUB N N 15 P0V C4 N3 SING Y N 16 P0V C14 C13 SING N N 17 P0V O11 C12 SING N N 18 P0V C33 N34 SING N N 19 P0V C33 C29 SING N N 20 P0V C15 C12 SING N N 21 P0V C15 N16 SING N N 22 P0V O22 C13 SING N N 23 P0V C28 C29 DOUB Y N 24 P0V C28 C27 SING Y N 25 P0V C13 C12 SING N N 26 P0V C29 C30 SING Y N 27 P0V C24 C25 SING N N 28 P0V C24 N16 SING N N 29 P0V C25 C26 TRIP N N 30 P0V C26 C27 SING N N 31 P0V N16 C18 SING N N 32 P0V C27 C32 DOUB Y N 33 P0V C30 C31 DOUB Y N 34 P0V C32 C31 SING Y N 35 P0V C18 C19 SING N N 36 P0V C19 C20 SING N N 37 P0V C20 N21 SING N N 38 P0V C20 C36 SING N N 39 P0V O38 C36 DOUB N N 40 P0V C36 O37 SING N N 41 P0V C28 H281 SING N N 42 P0V C30 H301 SING N N 43 P0V C19 H192 SING N N 44 P0V C19 H191 SING N N 45 P0V C14 H141 SING N N 46 P0V C15 H152 SING N N 47 P0V C15 H151 SING N N 48 P0V C13 H131 SING N N 49 P0V C12 H121 SING N N 50 P0V C4 H41 SING N N 51 P0V C8 H81 SING N N 52 P0V C10 H101 SING N N 53 P0V C18 H182 SING N N 54 P0V C18 H181 SING N N 55 P0V C20 H201 SING N N 56 P0V C24 H242 SING N N 57 P0V C24 H241 SING N N 58 P0V C31 H311 SING N N 59 P0V C32 H321 SING N N 60 P0V N17 H172 SING N N 61 P0V N17 H171 SING N N 62 P0V N21 H211 SING N N 63 P0V N21 H212 SING N N 64 P0V N34 H341 SING N N 65 P0V N34 H342 SING N N 66 P0V O22 H221 SING N N 67 P0V O23 H231 SING N N 68 P0V O37 H3 SING N N 69 # # 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 P0V SMILES ACDLabs 12.01 "c1c(cccc1C#CCN(CC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O)CCC(N)C(O)=O)C(N)=O" P0V InChI InChI 1.03 "InChI=1S/C24H28N8O6/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,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18+,19+,23+/m1/s1" P0V InChIKey InChI 1.03 BWPXKNJHQXYKGO-VUZQMMKOSA-N P0V SMILES_CANONICAL CACTVS 3.385 "N[C@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4c(N)ncnc34)C(O)=O" P0V SMILES CACTVS 3.385 "N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" P0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#CCN(CC[C@H](C(=O)O)N)C[C@@H]2[C@@H]([C@@H]([C@H](O2)n3cnc4c3ncnc4N)O)O" P0V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#CCN(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 P0V "SYSTEMATIC NAME" ACDLabs 12.01 "9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine" P0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-4-[3-(3-aminocarbonylphenyl)prop-2-ynyl-[[(2~{R},3~{R},4~{S},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 P0V "Create component" 2019-07-22 RCSB P0V "Initial release" 2019-11-27 RCSB ##