data_6MI # _chem_comp.id 6MI _chem_comp.name "6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C12 H16 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-03 _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 389.258 _chem_comp.one_letter_code N _chem_comp.three_letter_code 6MI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PGZ _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 6MI P P P 0 1 N N N 50.446 46.264 -189.319 -0.750 -6.404 -1.622 P 6MI 1 6MI O1P O1P O 0 1 N N N 49.598 47.159 -190.145 -1.713 -6.948 -2.636 O1P 6MI 2 6MI O2P O2P O 0 1 N N N 50.081 44.892 -188.891 -0.966 -6.934 -0.110 O2P 6MI 3 6MI O3P O3P O 0 1 N Y N ? ? ? 0.807 -6.734 -1.913 O3P 6MI 4 6MI "O5'" O5* O 0 1 N N N 51.641 46.955 -188.559 -0.755 -4.792 -1.469 "O5'" 6MI 5 6MI N1M N1M N 0 1 N N N 54.758 49.871 -188.796 0.357 0.047 -2.550 N1M 6MI 6 6MI C2M C2M C 0 1 N N N 53.652 50.643 -189.239 -1.011 -0.015 -2.795 C2M 6MI 7 6MI O2M O2M O 0 1 N N N 52.560 50.547 -188.667 -1.806 -0.843 -2.369 O2M 6MI 8 6MI C3M C3M C 0 1 N N N 53.803 51.520 -190.339 -1.546 1.074 -3.690 C3M 6MI 9 6MI N4M N4M N 0 1 N N N 55.071 51.605 -190.978 -0.794 1.998 -4.194 N4M 6MI 10 6MI C4A C4A C 0 1 N N N 56.177 50.839 -190.543 0.541 1.971 -3.890 C4A 6MI 11 6MI C8A C8A C 0 1 N N N 56.037 49.953 -189.438 1.145 1.055 -3.104 C8A 6MI 12 6MI N8M N8M N 0 1 N N N 57.156 49.196 -189.022 2.505 1.167 -2.895 N8M 6MI 13 6MI C7M C7M C 0 1 N N N 58.410 49.301 -189.681 3.245 2.175 -3.459 C7M 6MI 14 6MI N7M N7M N 0 1 N N N 59.445 48.579 -189.271 4.578 2.128 -3.142 N7M 6MI 15 6MI N6M N6M N 0 1 N N N 58.535 50.181 -190.772 2.732 3.096 -4.228 N6M 6MI 16 6MI C5M C5M C 0 1 N N N 57.417 50.942 -191.195 1.376 3.073 -4.502 C5M 6MI 17 6MI O5M O5M O 0 1 N N N 57.571 51.705 -192.161 0.832 3.911 -5.218 O5M 6MI 18 6MI C3I C3I C 0 1 N N N 52.655 52.369 -190.810 -3.018 1.057 -3.992 C3I 6MI 19 6MI "C2'" C2* C 0 1 N N N 54.486 49.166 -186.214 0.898 -0.584 -0.238 "C2'" 6MI 20 6MI "C5'" C5* C 0 1 N N N 52.522 46.206 -187.718 0.126 -4.199 -0.531 "C5'" 6MI 21 6MI "C4'" C4* C 0 1 N N R 53.558 47.168 -187.192 -0.063 -2.694 -0.571 "C4'" 6MI 22 6MI "O4'" O4* O 0 1 N N N 54.700 47.550 -187.971 0.282 -2.195 -1.874 "O4'" 6MI 23 6MI "C1'" C1* C 0 1 N N R 54.795 48.921 -187.693 0.967 -0.942 -1.712 "C1'" 6MI 24 6MI "C3'" C3* C 0 1 N N R 53.526 48.014 -185.914 0.828 -1.948 0.407 "C3'" 6MI 25 6MI "O3'" O3* O 0 1 N N N 52.771 47.796 -184.698 0.257 -1.902 1.698 "O3'" 6MI 26 6MI HOP2 2HOP H 0 0 N N N 50.623 44.319 -188.362 -1.067 -7.898 0.046 HOP2 6MI 27 6MI HOP3 3HOP H 0 0 N N N 0.542 -0.572 0.528 1.063 -7.654 -2.137 HOP3 6MI 28 6MI H8M H8M H 0 1 N N N 56.885 48.212 -189.017 2.946 0.473 -2.304 H8M 6MI 29 6MI H7M1 1H7M H 0 0 N N N 60.345 48.654 -189.744 4.947 1.278 -2.781 H7M1 6MI 30 6MI H7M2 2H7M H 0 0 N N N 59.168 47.597 -189.263 5.125 2.945 -3.285 H7M2 6MI 31 6MI H3I1 1H3I H 0 0 N N N 52.774 53.060 -191.676 -3.544 1.656 -3.254 H3I1 6MI 32 6MI H3I2 2H3I H 0 0 N N N 51.788 51.698 -191.016 -3.381 0.033 -3.960 H3I2 6MI 33 6MI H3I3 3H3I H 0 0 N N N 52.281 52.961 -189.942 -3.186 1.467 -4.985 H3I3 6MI 34 6MI "H2'1" 1H2* H 0 0 N N N 55.375 49.232 -185.545 0.000 0.000 -0.000 "H2'1" 6MI 35 6MI "H2'2" 2H2* H 0 0 N N N 54.101 50.183 -185.969 1.757 0.007 0.096 "H2'2" 6MI 36 6MI "H5'1" 1H5* H 0 0 N N N 51.989 45.652 -186.910 -0.103 -4.579 0.466 "H5'1" 6MI 37 6MI "H5'2" 2H5* H 0 0 N N N 52.967 45.320 -188.229 1.153 -4.455 -0.793 "H5'2" 6MI 38 6MI "H4'" H4* H 0 1 N N N 53.086 46.206 -186.882 -1.122 -2.471 -0.394 "H4'" 6MI 39 6MI "H1'" H1* H 0 1 N N N 55.767 49.465 -187.727 2.001 -1.076 -2.046 "H1'" 6MI 40 6MI "H3'" H3* H 0 1 N N N 52.920 47.771 -185.009 1.826 -2.396 0.468 "H3'" 6MI 41 6MI H3T H3T H 0 1 N Y N 52.174 47.080 -184.511 -0.361 -1.155 1.701 H3T 6MI 42 # 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 6MI P O1P DOUB N N 1 6MI P O2P SING N N 2 6MI P O3P SING N N 3 6MI P "O5'" SING N N 4 6MI O2P HOP2 SING N N 5 6MI O3P HOP3 SING N N 6 6MI "O5'" "C5'" SING N N 7 6MI N1M C2M SING N N 8 6MI N1M C8A SING N N 9 6MI N1M "C1'" SING N N 10 6MI C2M O2M DOUB N N 11 6MI C2M C3M SING N N 12 6MI C3M N4M DOUB N N 13 6MI C3M C3I SING N N 14 6MI N4M C4A SING N N 15 6MI C4A C8A DOUB N N 16 6MI C4A C5M SING N N 17 6MI C8A N8M SING N N 18 6MI N8M C7M SING N N 19 6MI N8M H8M SING N N 20 6MI C7M N7M SING N N 21 6MI C7M N6M DOUB N N 22 6MI N7M H7M1 SING N N 23 6MI N7M H7M2 SING N N 24 6MI N6M C5M SING N N 25 6MI C5M O5M DOUB N N 26 6MI C3I H3I1 SING N N 27 6MI C3I H3I2 SING N N 28 6MI C3I H3I3 SING N N 29 6MI "C2'" "C1'" SING N N 30 6MI "C2'" "C3'" SING N N 31 6MI "C2'" "H2'1" SING N N 32 6MI "C2'" "H2'2" SING N N 33 6MI "C5'" "C4'" SING N N 34 6MI "C5'" "H5'1" SING N N 35 6MI "C5'" "H5'2" SING N N 36 6MI "C4'" "O4'" SING N N 37 6MI "C4'" "C3'" SING N N 38 6MI "C4'" "H4'" SING N N 39 6MI "O4'" "C1'" SING N N 40 6MI "C1'" "H1'" SING N N 41 6MI "C3'" "O3'" SING N N 42 6MI "C3'" "H3'" SING N N 43 6MI "O3'" H3T SING N N 44 # 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 6MI SMILES ACDLabs 10.04 "O=C2N=C(N)NC=1N(C(=O)C(=NC=12)C)C3OC(C(O)C3)COP(=O)(O)O" 6MI SMILES_CANONICAL CACTVS 3.341 "CC1=NC2=C(NC(=NC2=O)N)N([C@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3)C1=O" 6MI SMILES CACTVS 3.341 "CC1=NC2=C(NC(=NC2=O)N)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C1=O" 6MI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=NC2=C(NC(=NC2=O)N)N(C1=O)[C@H]3CC(C(O3)COP(=O)(O)O)O" 6MI SMILES "OpenEye OEToolkits" 1.5.0 "CC1=NC2=C(NC(=NC2=O)N)N(C1=O)C3CC(C(O3)COP(=O)(O)O)O" 6MI InChI InChI 1.03 "InChI=1S/C12H16N5O8P/c1-4-11(20)17(9-8(14-4)10(19)16-12(13)15-9)7-2-5(18)6(25-7)3-24-26(21,22)23/h5-7,18H,2-3H2,1H3,(H2,21,22,23)(H3,13,15,16,19)/t5?,6-,7-/m1/s1" 6MI InChIKey InChI 1.03 ZHNPRYPLFLWMLI-JXBXZBNISA-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 6MI "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-8-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-6-methylpteridine-4,7(1H,8H)-dione" 6MI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5R)-5-(2-amino-6-methyl-4,7-dioxo-1H-pteridin-8-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 6MI "Create component" 2003-06-03 RCSB 6MI "Modify descriptor" 2011-06-04 RCSB #