data_4MF # _chem_comp.id 4MF _chem_comp.name "1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C14 H18 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-16 _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 327.270 _chem_comp.one_letter_code N _chem_comp.three_letter_code 4MF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 4MF O3P O3P O 0 1 N Y N -1.754 -2.822 -23.434 0.339 -0.227 -4.868 O3P 4MF 1 4MF O2P O2P O 0 1 N N N -0.830 -4.701 -23.874 0.886 -2.697 -5.051 O2P 4MF 2 4MF P P P 0 1 N N N -2.133 -4.347 -23.209 1.592 -1.245 -4.964 P 4MF 3 4MF O1P O1P O 0 1 N N N -3.441 -4.407 -23.957 2.575 -0.951 -6.059 O1P 4MF 4 4MF "O5'" O5* O 0 1 N N N -2.273 -5.251 -21.880 2.211 -1.232 -3.468 "O5'" 4MF 5 4MF "C5'" C5* C 0 1 N N N -2.804 -4.709 -20.672 1.348 -1.500 -2.377 "C5'" 4MF 6 4MF "C4'" C4* C 0 1 N N R -4.324 -4.877 -20.528 2.156 -1.432 -1.088 "C4'" 4MF 7 4MF "C3'" C3* C 0 1 N N S -5.014 -5.783 -21.538 1.309 -1.697 0.152 "C3'" 4MF 8 4MF "O3'" O3* O 0 1 N N N -5.183 -7.086 -20.990 2.127 -2.250 1.180 "O3'" 4MF 9 4MF "C2'" C2* C 0 1 N N N -6.376 -5.166 -21.819 0.878 -0.312 0.578 "C2'" 4MF 10 4MF "C1'" C1* C 0 1 N N R -6.327 -3.804 -21.133 2.101 0.516 0.211 "C1'" 4MF 11 4MF "O4'" O4* O 0 1 N N N -4.988 -3.610 -20.660 2.678 -0.093 -0.958 "O4'" 4MF 12 4MF N1 N1 N 0 1 Y N N -6.624 -2.783 -22.129 1.818 1.923 -0.049 N1 4MF 13 4MF C7A C7A C 0 1 Y N N -7.134 -1.592 -21.893 1.892 2.946 0.877 C7A 4MF 14 4MF C7 C7 C 0 1 Y N N -7.511 -0.950 -20.876 2.239 2.908 2.232 C7 4MF 15 4MF C6 C6 C 0 1 Y N N -7.823 0.199 -21.023 2.229 4.116 2.935 C6 4MF 16 4MF C5 C5 C 0 1 Y N N -8.031 0.699 -22.101 1.884 5.311 2.307 C5 4MF 17 4MF C4 C4 C 0 1 Y N N -7.681 0.140 -23.189 1.539 5.333 0.950 C4 4MF 18 4MF C4M C4M C 0 1 N N N -7.799 0.755 -24.356 1.177 6.645 0.330 C4M 4MF 19 4MF C3A C3A C 0 1 Y N N -7.199 -1.092 -23.071 1.543 4.128 0.220 C3A 4MF 20 4MF C3 C3 C 0 1 Y N N -6.765 -1.912 -23.925 1.255 3.786 -1.131 C3 4MF 21 4MF C2 C2 C 0 1 Y N N -6.425 -2.920 -23.332 1.433 2.429 -1.266 C2 4MF 22 4MF HOP3 3HOP H 0 0 N N N -1.678 -2.387 -22.593 -0.163 -0.014 -5.684 HOP3 4MF 23 4MF HOP2 2HOP H 0 0 N N N -0.963 -4.776 -24.812 0.508 -2.990 -5.907 HOP2 4MF 24 4MF "H5'1" 1H5* H 0 0 N N N -2.323 -5.225 -19.828 0.551 -0.756 -2.359 "H5'1" 4MF 25 4MF "H5'2" 2H5* H 0 0 N N N -2.600 -3.628 -20.688 0.917 -2.495 -2.497 "H5'2" 4MF 26 4MF "H4'" H4* H 0 1 N N N -4.411 -5.341 -19.534 3.008 -2.117 -1.157 "H4'" 4MF 27 4MF "H3'" H3* H 0 1 N N N -4.417 -5.874 -22.458 0.475 -2.383 -0.018 "H3'" 4MF 28 4MF H3T H3T H 0 1 N Y N -5.221 -7.723 -21.693 2.928 -1.706 1.218 H3T 4MF 29 4MF "H2'1" 1H2* H 0 0 N N N -6.549 -5.060 -22.900 0.008 0.008 -0.009 "H2'1" 4MF 30 4MF "H2'2" 2H2* H 0 0 N N N -7.201 -5.791 -21.446 0.635 -0.225 1.641 "H2'2" 4MF 31 4MF "H1'" H1* H 0 1 N N N -7.048 -3.746 -20.304 2.853 0.503 1.007 "H1'" 4MF 32 4MF H7 H7 H 0 1 N N N -7.552 -1.419 -19.904 2.508 1.981 2.726 H7 4MF 33 4MF H6 H6 H 0 1 N N N -7.923 0.818 -20.144 2.494 4.122 3.990 H6 4MF 34 4MF H5 H5 H 0 1 N N N -8.532 1.655 -22.144 1.886 6.232 2.884 H5 4MF 35 4MF H4M1 1H4M H 0 0 N N N -7.832 1.843 -24.196 0.922 6.506 -0.726 H4M1 4MF 36 4MF H4M2 2H4M H 0 0 N N N -6.937 0.504 -24.992 0.321 7.100 0.841 H4M2 4MF 37 4MF H4M3 3H4M H 0 0 N N N -8.726 0.429 -24.850 2.009 7.357 0.400 H4M3 4MF 38 4MF H3 H3 H 0 1 N N N -6.705 -1.750 -24.991 0.952 4.459 -1.921 H3 4MF 39 4MF H2 H2 H 0 1 N N N -6.010 -3.803 -23.796 1.318 1.781 -2.125 H2 4MF 40 # 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 4MF O3P P SING N N 1 4MF O3P HOP3 SING N N 2 4MF O2P P SING N N 3 4MF O2P HOP2 SING N N 4 4MF P O1P DOUB N N 5 4MF P "O5'" SING N N 6 4MF "O5'" "C5'" SING N N 7 4MF "C5'" "C4'" SING N N 8 4MF "C5'" "H5'1" SING N N 9 4MF "C5'" "H5'2" SING N N 10 4MF "C4'" "C3'" SING N N 11 4MF "C4'" "O4'" SING N N 12 4MF "C4'" "H4'" SING N N 13 4MF "C3'" "C2'" SING N N 14 4MF "C3'" "O3'" SING N N 15 4MF "C3'" "H3'" SING N N 16 4MF "O3'" H3T SING N N 17 4MF "C2'" "C1'" SING N N 18 4MF "C2'" "H2'1" SING N N 19 4MF "C2'" "H2'2" SING N N 20 4MF "C1'" N1 SING N N 21 4MF "C1'" "O4'" SING N N 22 4MF "C1'" "H1'" SING N N 23 4MF N1 C2 SING Y N 24 4MF N1 C7A SING Y N 25 4MF C7A C3A SING Y N 26 4MF C7A C7 DOUB Y N 27 4MF C7 C6 SING Y N 28 4MF C7 H7 SING N N 29 4MF C6 C5 DOUB Y N 30 4MF C6 H6 SING N N 31 4MF C5 C4 SING Y N 32 4MF C5 H5 SING N N 33 4MF C4 C4M SING N N 34 4MF C4 C3A DOUB Y N 35 4MF C4M H4M1 SING N N 36 4MF C4M H4M2 SING N N 37 4MF C4M H4M3 SING N N 38 4MF C3A C3 SING Y N 39 4MF C3 C2 DOUB Y N 40 4MF C3 H3 SING N N 41 4MF C2 H2 SING N N 42 # 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 4MF SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(n2ccc1c(cccc12)C)CC3O" 4MF SMILES_CANONICAL CACTVS 3.341 "Cc1cccc2n(ccc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3" 4MF SMILES CACTVS 3.341 "Cc1cccc2n(ccc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" 4MF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1ccn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O" 4MF SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1ccn2C3CC(C(O3)COP(=O)(O)O)O" 4MF InChI InChI 1.03 "InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1" 4MF InChIKey InChI 1.03 UXXYPWCUINVUHL-BFHYXJOUSA-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 4MF "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-indole" 4MF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(4-methylindol-1-yl)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 4MF "Create component" 2007-03-16 RCSB 4MF "Modify descriptor" 2011-06-04 RCSB #