data_A40 # _chem_comp.id A40 _chem_comp.name ;N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H17 N6 O6 P" _chem_comp.mon_nstd_parent_comp_id DA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1995-01-15 _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 A35 _chem_comp.formula_weight 360.263 _chem_comp.one_letter_code A _chem_comp.three_letter_code A40 _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 1D35 _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 A40 N1 N1 N 0 1 Y N N 15.117 13.495 11.613 5.318 0.597 -0.127 N1 A40 1 A40 C2 C2 C 0 1 Y N N 16.132 12.612 11.560 4.793 -0.523 -0.607 C2 A40 2 A40 C4 C4 C 0 1 Y N N 17.640 14.232 11.724 2.651 0.134 -0.069 C4 A40 3 A40 C5 C5 C 0 1 Y N N 16.689 15.213 11.809 3.162 1.335 0.451 C5 A40 4 A40 C6 C6 C 0 1 Y N N 15.320 14.836 11.730 4.552 1.543 0.405 C6 A40 5 A40 C8 C8 C 0 1 Y N N 18.554 16.220 11.920 1.009 1.388 0.704 C8 A40 6 A40 N2 N2 N 0 1 N N N 15.781 11.315 11.433 5.636 -1.478 -1.151 N2 A40 7 A40 N3 N3 N 0 1 Y N N 17.451 12.896 11.592 3.490 -0.756 -0.588 N3 A40 8 A40 N9 N9 N 0 1 Y N N 18.857 14.892 11.783 1.291 0.195 0.104 N9 A40 9 A40 N7 N7 N 0 1 Y N N 17.263 16.481 11.920 2.107 2.055 0.906 N7 A40 10 A40 N6 N6 N 0 1 N N N 14.299 15.663 11.783 5.109 2.708 0.902 N6 A40 11 A40 P P P 0 1 N N N 22.794 18.126 14.029 -5.290 0.617 -0.412 P A40 12 A40 O1P O1P O 0 1 N N N 22.454 19.271 13.240 -6.089 -0.347 0.376 O1P A40 13 A40 O2P O2P O 0 1 N N N 21.894 18.233 15.354 -4.974 1.914 0.487 O2P A40 14 A40 "O5'" O5* O 0 1 N N N 22.173 16.793 13.340 -3.908 -0.073 -0.864 "O5'" A40 15 A40 "C5'" C5* C 0 1 N N N 22.648 15.587 13.950 -3.275 -0.547 0.327 "C5'" A40 16 A40 "C4'" C4* C 0 1 N N R 22.088 14.456 13.128 -1.948 -1.218 -0.033 "C4'" A40 17 A40 "O4'" O4* O 0 1 N N N 20.691 14.423 13.160 -0.976 -0.236 -0.459 "O4'" A40 18 A40 "C1'" C1* C 0 1 N N R 20.179 14.265 11.799 0.321 -0.831 -0.284 "C1'" A40 19 A40 "C2'" C2* C 0 1 N N N 21.222 14.932 10.951 0.199 -1.886 0.832 "C2'" A40 20 A40 "C3'" C3* C 0 1 N N S 22.499 14.538 11.634 -1.299 -1.853 1.223 "C3'" A40 21 A40 "O3'" O3* O 0 1 N N N 23.042 13.267 11.269 -1.798 -3.174 1.443 "O3'" A40 22 A40 O3P O3P O 0 1 N Y N 24.178 17.896 14.538 -6.121 1.060 -1.719 O3P A40 23 A40 CH2 CH2 C 0 1 N N N 16.956 10.455 11.332 7.081 -1.242 -1.190 CH2 A40 24 A40 H8 H8 H 0 1 N N N 19.324 17.003 12.021 0.019 1.728 0.971 H8 A40 25 A40 H2 H2 H 0 1 N N N 14.818 10.979 11.410 5.269 -2.302 -1.507 H2 A40 26 A40 H6N1 1H6N H 0 0 N N N 14.451 16.668 11.871 6.069 2.841 0.864 H6N1 A40 27 A40 H6N2 2H6N H 0 0 N N N 13.317 15.393 11.726 4.539 3.391 1.288 H6N2 A40 28 A40 H2P H2P H 0 1 N N N 22.120 17.473 15.878 -4.453 2.516 -0.063 H2P A40 29 A40 "H5'1" 1H5* H 0 0 N N N 22.403 15.512 15.035 -3.925 -1.270 0.820 "H5'1" A40 30 A40 "H5'2" 2H5* H 0 0 N N N 23.757 15.551 14.059 -3.088 0.291 0.998 "H5'2" A40 31 A40 "H4'" H4* H 0 1 N N N 22.471 13.496 13.545 -2.097 -1.969 -0.810 "H4'" A40 32 A40 "H1'" H1* H 0 1 N N N 20.099 13.184 11.537 0.638 -1.308 -1.212 "H1'" A40 33 A40 "H2'1" 1H2* H 0 0 N N N 21.083 16.030 10.815 0.474 -2.872 0.457 "H2'1" A40 34 A40 "H2'2" 2H2* H 0 0 N N N 21.174 14.680 9.866 0.821 -1.614 1.684 "H2'2" A40 35 A40 "H3'" H3* H 0 1 N N N 23.267 15.334 11.494 -1.458 -1.228 2.101 "H3'" A40 36 A40 HA HA H 0 1 N N N 23.850 13.018 11.701 -1.290 -3.546 2.177 HA A40 37 A40 H3P H3P H 0 1 N N N 24.404 17.136 15.062 -6.939 1.468 -1.405 H3P A40 38 A40 HH21 1HH2 H 0 0 N N N 16.666 9.384 11.227 7.455 -1.108 -0.175 HH21 A40 39 A40 HH22 2HH2 H 0 0 N N N 17.651 10.609 12.191 7.576 -2.097 -1.651 HH22 A40 40 A40 HH23 3HH2 H 0 0 N N N 17.631 10.779 10.505 7.287 -0.345 -1.775 HH23 A40 41 # 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 A40 N1 C2 DOUB Y N 1 A40 N1 C6 SING Y N 2 A40 C2 N2 SING N N 3 A40 C2 N3 SING Y N 4 A40 C4 C5 SING Y N 5 A40 C4 N3 DOUB Y N 6 A40 C4 N9 SING Y N 7 A40 C5 C6 DOUB Y N 8 A40 C5 N7 SING Y N 9 A40 C6 N6 SING N N 10 A40 C8 N9 SING Y N 11 A40 C8 N7 DOUB Y N 12 A40 C8 H8 SING N N 13 A40 N2 CH2 SING N N 14 A40 N2 H2 SING N N 15 A40 N9 "C1'" SING N N 16 A40 N6 H6N1 SING N N 17 A40 N6 H6N2 SING N N 18 A40 P O1P DOUB N N 19 A40 P O2P SING N N 20 A40 P "O5'" SING N N 21 A40 P O3P SING N N 22 A40 O2P H2P SING N N 23 A40 "O5'" "C5'" SING N N 24 A40 "C5'" "C4'" SING N N 25 A40 "C5'" "H5'1" SING N N 26 A40 "C5'" "H5'2" SING N N 27 A40 "C4'" "O4'" SING N N 28 A40 "C4'" "C3'" SING N N 29 A40 "C4'" "H4'" SING N N 30 A40 "O4'" "C1'" SING N N 31 A40 "C1'" "C2'" SING N N 32 A40 "C1'" "H1'" SING N N 33 A40 "C2'" "C3'" SING N N 34 A40 "C2'" "H2'1" SING N N 35 A40 "C2'" "H2'2" SING N N 36 A40 "C3'" "O3'" SING N N 37 A40 "C3'" "H3'" SING N N 38 A40 "O3'" HA SING N N 39 A40 O3P H3P SING N N 40 A40 CH2 HH21 SING N N 41 A40 CH2 HH22 SING N N 42 A40 CH2 HH23 SING N N 43 # 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 A40 SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)NC)N)CC3O" A40 SMILES_CANONICAL CACTVS 3.341 "CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1" A40 SMILES CACTVS 3.341 "CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1" A40 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N" A40 SMILES "OpenEye OEToolkits" 1.5.0 "CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N" A40 InChI InChI 1.03 "InChI=1S/C11H17N6O6P/c1-13-11-15-9(12)8-10(16-11)17(4-14-8)7-2-5(18)6(23-7)3-22-24(19,20)21/h4-7,18H,2-3H2,1H3,(H2,19,20,21)(H3,12,13,15,16)/t5-,6+,7+/m0/s1" A40 InChIKey InChI 1.03 CADXCCUKYVHUJO-RRKCRQDMSA-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 A40 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-2-(methylamino)adenosine 5'-(dihydrogen phosphate) ; A40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-amino-2-methylamino-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A40 "Create component" 1995-01-15 RCSB A40 "Modify descriptor" 2011-06-04 RCSB #