data_2VA # _chem_comp.id 2VA _chem_comp.name "2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H23 N7 O4" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-12 _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 365.388 _chem_comp.one_letter_code V _chem_comp.three_letter_code 2VA _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 1WNZ _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 2VA CG2 CG2 C 0 1 N N N 72.242 30.691 17.837 4.495 3.326 -1.050 CG2 2VA 1 2VA CB CB C 0 1 N N N 72.282 30.496 19.355 3.869 2.009 -0.587 CB 2VA 2 2VA CG1 CG1 C 0 1 N N N 73.582 31.071 19.921 4.871 1.246 0.282 CG1 2VA 3 2VA CA CA C 0 1 N N S 71.075 31.127 20.054 2.607 2.303 0.227 CA 2VA 4 2VA N N N 0 1 N N N 71.152 30.859 21.499 2.958 3.116 1.398 N 2VA 5 2VA C C C 0 1 N N N 69.761 30.529 19.545 1.991 1.005 0.683 C 2VA 6 2VA O O O 0 1 N N N 69.600 29.309 19.552 2.175 0.611 1.815 O 2VA 7 2VA NAZ NAZ N 0 1 N N N 68.861 31.398 19.088 1.234 0.283 -0.167 NAZ 2VA 8 2VA "C2'" C2* C 0 1 N N R 67.534 30.962 18.620 0.635 -0.978 0.276 "C2'" 2VA 9 2VA "C3'" C3* C 0 1 N N S 67.289 31.251 17.138 1.593 -2.166 0.018 "C3'" 2VA 10 2VA "O3'" O3* O 0 1 N N N 68.434 30.947 16.336 2.563 -1.820 -0.973 "O3'" 2VA 11 2VA "C4'" C4* C 0 1 N N R 67.016 32.754 17.192 0.671 -3.290 -0.494 "C4'" 2VA 12 2VA "C5'" C5* C 0 1 N N N 66.316 33.155 15.890 0.787 -4.513 0.417 "C5'" 2VA 13 2VA "O5'" O5* O 0 1 N N N 66.043 34.559 15.883 0.020 -5.588 -0.130 "O5'" 2VA 14 2VA "O4'" O4* O 0 1 N N N 66.092 32.836 18.289 -0.674 -2.784 -0.470 "O4'" 2VA 15 2VA "C1'" C1* C 0 1 N N R 66.476 31.855 19.273 -0.588 -1.348 -0.602 "C1'" 2VA 16 2VA N9 N9 N 0 1 Y N N 65.266 31.118 19.713 -1.805 -0.710 -0.095 N9 2VA 17 2VA C8 C8 C 0 1 Y N N 64.689 30.079 19.110 -2.674 -1.237 0.813 C8 2VA 18 2VA N7 N7 N 0 1 Y N N 63.594 29.722 19.777 -3.646 -0.400 1.036 N7 2VA 19 2VA C5 C5 C 0 1 Y N N 63.472 30.534 20.824 -3.462 0.714 0.287 C5 2VA 20 2VA C4 C4 C 0 1 Y N N 64.539 31.422 20.785 -2.276 0.531 -0.444 C4 2VA 21 2VA N3 N3 N 0 1 Y N N 64.686 32.331 21.761 -1.872 1.490 -1.270 N3 2VA 22 2VA C2 C2 C 0 1 Y N N 63.826 32.385 22.765 -2.565 2.602 -1.397 C2 2VA 23 2VA N1 N1 N 0 1 Y N N 62.801 31.554 22.835 -3.682 2.822 -0.728 N1 2VA 24 2VA C6 C6 C 0 1 Y N N 62.587 30.623 21.892 -4.167 1.918 0.117 C6 2VA 25 2VA N6 N6 N 0 1 N N N 61.540 29.806 21.983 -5.338 2.157 0.814 N6 2VA 26 2VA HG21 1HG2 H 0 0 N N N 73.142 30.263 17.336 5.394 3.117 -1.630 HG21 2VA 27 2VA HG22 2HG2 H 0 0 N N N 71.295 30.272 17.425 3.781 3.870 -1.670 HG22 2VA 28 2VA HG23 3HG2 H 0 0 N N N 72.388 31.758 17.548 4.755 3.930 -0.181 HG23 2VA 29 2VA HB HB H 0 1 N N N 72.240 29.400 19.553 3.609 1.405 -1.456 HB 2VA 30 2VA HG11 1HG1 H 0 0 N N N 73.728 32.138 19.632 5.770 1.037 -0.297 HG11 2VA 31 2VA HG12 2HG1 H 0 0 N N N 73.611 30.929 21.027 5.131 1.850 1.151 HG12 2VA 32 2VA HG13 3HG1 H 0 0 N N N 74.482 30.643 19.420 4.425 0.308 0.612 HG13 2VA 33 2VA HA HA H 0 1 N N N 71.095 32.221 19.840 1.894 2.846 -0.393 HA 2VA 34 2VA H 1HN H 0 1 N N N 72.037 31.168 21.902 3.617 2.577 1.939 H 2VA 35 2VA H2 2HN H 0 1 N Y N 70.348 31.279 21.965 3.458 3.922 1.052 H2 2VA 36 2VA HAZ HAZ H 0 1 N N N 69.178 32.367 19.096 1.086 0.598 -1.072 HAZ 2VA 37 2VA "H2'" H2* H 0 1 N N N 67.484 29.872 18.849 0.356 -0.925 1.329 "H2'" 2VA 38 2VA "H3'" H3* H 0 1 N N N 66.475 30.645 16.676 2.085 -2.468 0.943 "H3'" 2VA 39 2VA H1 H1 H 0 1 N N N 68.282 31.127 15.416 3.129 -2.594 -1.092 H1 2VA 40 2VA "H4'" H4* H 0 1 N N N 67.915 33.402 17.311 0.947 -3.560 -1.514 "H4'" 2VA 41 2VA "H5'1" 1H5* H 0 0 N N N 65.395 32.552 15.711 1.832 -4.814 0.491 "H5'1" 2VA 42 2VA "H5'2" 2H5* H 0 0 N N N 66.897 32.841 14.992 0.409 -4.265 1.408 "H5'2" 2VA 43 2VA "H5'" H5* H 0 1 N N N 65.609 34.808 15.075 0.120 -6.338 0.473 "H5'" 2VA 44 2VA "H1'" H1* H 0 1 N N N 66.918 32.307 20.192 -0.412 -1.068 -1.641 "H1'" 2VA 45 2VA H8 H8 H 0 1 N N N 65.062 29.588 18.196 -2.572 -2.206 1.278 H8 2VA 46 2VA HC2 H2 H 0 1 N N N 63.966 33.138 23.559 -2.206 3.363 -2.074 HC2 2VA 47 2VA HN61 1HN6 H 0 0 N N N 61.882 28.846 21.933 -5.682 1.490 1.428 HN61 2VA 48 2VA HN62 2HN6 H 0 0 N N N 60.891 29.871 22.767 -5.816 2.992 0.688 HN62 2VA 49 # 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 2VA CG2 CB SING N N 1 2VA CG2 HG21 SING N N 2 2VA CG2 HG22 SING N N 3 2VA CG2 HG23 SING N N 4 2VA CB CG1 SING N N 5 2VA CB CA SING N N 6 2VA CB HB SING N N 7 2VA CG1 HG11 SING N N 8 2VA CG1 HG12 SING N N 9 2VA CG1 HG13 SING N N 10 2VA CA N SING N N 11 2VA CA C SING N N 12 2VA CA HA SING N N 13 2VA N H SING N N 14 2VA N H2 SING N N 15 2VA C O DOUB N N 16 2VA C NAZ SING N N 17 2VA NAZ "C2'" SING N N 18 2VA NAZ HAZ SING N N 19 2VA "C2'" "C3'" SING N N 20 2VA "C2'" "C1'" SING N N 21 2VA "C2'" "H2'" SING N N 22 2VA "C3'" "O3'" SING N N 23 2VA "C3'" "C4'" SING N N 24 2VA "C3'" "H3'" SING N N 25 2VA "O3'" H1 SING N N 26 2VA "C4'" "C5'" SING N N 27 2VA "C4'" "O4'" SING N N 28 2VA "C4'" "H4'" SING N N 29 2VA "C5'" "O5'" SING N N 30 2VA "C5'" "H5'1" SING N N 31 2VA "C5'" "H5'2" SING N N 32 2VA "O5'" "H5'" SING N N 33 2VA "O4'" "C1'" SING N N 34 2VA "C1'" N9 SING N N 35 2VA "C1'" "H1'" SING N N 36 2VA N9 C8 SING Y N 37 2VA N9 C4 SING Y N 38 2VA C8 N7 DOUB Y N 39 2VA C8 H8 SING N N 40 2VA N7 C5 SING Y N 41 2VA C5 C4 DOUB Y N 42 2VA C5 C6 SING Y N 43 2VA C4 N3 SING Y N 44 2VA N3 C2 DOUB Y N 45 2VA C2 N1 SING Y N 46 2VA C2 HC2 SING N N 47 2VA N1 C6 DOUB Y N 48 2VA C6 N6 SING N N 49 2VA N6 HN61 SING N N 50 2VA N6 HN62 SING N N 51 # 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 2VA SMILES ACDLabs 10.04 "O=C(NC3C(O)C(OC3n2cnc1c(ncnc12)N)CO)C(N)C(C)C" 2VA SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23" 2VA SMILES CACTVS 3.341 "CC(C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23" 2VA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N" 2VA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N" 2VA InChI InChI 1.03 "InChI=1S/C15H23N7O4/c1-6(2)8(16)14(25)21-9-11(24)7(3-23)26-15(9)22-5-20-10-12(17)18-4-19-13(10)22/h4-9,11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,9-,11-,15-/m1/s1" 2VA InChIKey InChI 1.03 UPIKYXOKKJTWAH-QNNFVPKKSA-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 2VA "SYSTEMATIC NAME" ACDLabs 10.04 "2'-deoxy-2'-(L-valylamino)adenosine" 2VA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-methyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2VA "Create component" 2004-08-12 RCSB 2VA "Modify descriptor" 2011-06-04 RCSB #