data_7MC # _chem_comp.id 7MC _chem_comp.name "5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N8 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-18 _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 560.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MC _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 3R9G _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 7MC C C C 0 1 N N N 65.855 10.392 5.200 -2.376 0.771 0.236 C 7MC 1 7MC N N N 0 1 N N N 65.338 11.917 3.296 -1.922 3.076 -0.374 N 7MC 2 7MC O O O 0 1 N N N 64.934 10.807 5.897 -1.965 0.501 -0.872 O 7MC 3 7MC P P P 0 1 N N R 66.088 8.162 6.660 -2.736 -1.774 0.564 P 7MC 4 7MC N1 N1 N 0 1 Y N N 62.408 1.169 10.675 7.305 1.046 -1.267 N1 7MC 5 7MC C2 C2 C 0 1 Y N N 61.520 1.613 9.768 7.167 -0.264 -1.165 C2 7MC 6 7MC N3 N3 N 0 1 Y N N 61.592 2.837 9.215 6.022 -0.831 -0.849 N3 7MC 7 7MC C4 C4 C 0 1 Y N N 62.599 3.665 9.602 4.942 -0.092 -0.616 C4 7MC 8 7MC C5 C5 C 0 1 Y N N 63.537 3.249 10.544 5.037 1.307 -0.711 C5 7MC 9 7MC C6 C6 C 0 1 Y N N 63.428 1.960 11.087 6.281 1.865 -1.052 C6 7MC 10 7MC N6 N6 N 0 1 N N N 64.323 1.512 12.005 6.435 3.236 -1.162 N6 7MC 11 7MC N7 N7 N 0 1 Y N N 64.400 4.275 10.724 3.812 1.811 -0.430 N7 7MC 12 7MC C8 C8 C 0 1 Y N N 64.009 5.292 9.926 2.990 0.834 -0.174 C8 7MC 13 7MC N8 N8 N 0 1 N N N 66.483 9.238 5.372 -2.790 -0.212 1.060 N8 7MC 14 7MC N9 N9 N 0 1 Y N N 62.904 4.920 9.255 3.640 -0.360 -0.275 N9 7MC 15 7MC CA CA C 0 1 N N S 66.366 11.152 4.014 -2.420 2.206 0.695 CA 7MC 16 7MC CB CB C 0 1 N N N 67.619 12.002 4.297 -3.862 2.590 1.034 CB 7MC 17 7MC CG CG C 0 1 N N N 67.554 13.029 5.402 -3.888 3.978 1.619 CG 7MC 18 7MC "C1'" "C1'" C 0 1 N N R 62.140 5.721 8.276 3.055 -1.686 -0.061 "C1'" 7MC 19 7MC O1P O1P O 0 1 N N N 66.791 6.796 6.409 -3.240 -2.653 1.643 O1P 7MC 20 7MC "C2'" "C2'" C 0 1 N N R 61.990 7.185 8.650 3.300 -2.162 1.393 "C2'" 7MC 21 7MC "O2'" "O2'" O 0 1 N N N 60.911 7.366 9.569 4.568 -2.810 1.511 "O2'" 7MC 22 7MC "C3'" "C3'" C 0 1 N N S 61.750 7.840 7.299 2.142 -3.168 1.605 "C3'" 7MC 23 7MC "O3'" "O3'" O 0 1 N N N 60.372 7.858 6.924 2.598 -4.506 1.394 "O3'" 7MC 24 7MC O31 O31 O 0 1 N N N 66.542 8.796 8.052 -3.654 -1.953 -0.747 O31 7MC 25 7MC C32 C32 C 0 1 N N N 65.730 9.665 8.831 -5.081 -1.879 -0.713 C32 7MC 26 7MC C33 C33 C 0 1 N N N 66.633 10.325 9.863 -5.636 -2.092 -2.123 C33 7MC 27 7MC C34 C34 C 0 1 N N N 67.452 11.437 9.219 -7.164 -2.013 -2.087 C34 7MC 28 7MC N35 N35 N 0 1 N N N 68.661 11.652 9.990 -7.696 -2.217 -3.441 N35 7MC 29 7MC C36 C36 C 0 1 N N N 64.186 11.364 2.851 -0.603 3.338 -0.470 C36 7MC 30 7MC C37 C37 C 0 1 N N N 63.930 10.096 3.149 -0.104 4.321 -1.497 C37 7MC 31 7MC O38 O38 O 0 1 N N N 63.340 11.997 2.204 0.181 2.782 0.270 O38 7MC 32 7MC "C4'" "C4'" C 0 1 N N R 62.462 6.919 6.315 1.101 -2.776 0.538 "C4'" 7MC 33 7MC "O4'" "O4'" O 0 1 N N N 62.874 5.777 7.069 1.615 -1.628 -0.159 "O4'" 7MC 34 7MC "C5'" "C5'" C 0 1 N N N 63.717 7.518 5.701 -0.226 -2.423 1.212 "C5'" 7MC 35 7MC "O5'" "O5'" O 0 1 N N N 64.512 8.033 6.772 -1.216 -2.174 0.212 "O5'" 7MC 36 7MC OD1 OD1 O 0 1 N N N 68.619 13.280 6.016 -5.061 4.572 1.888 OD1 7MC 37 7MC OD2 OD2 O 0 1 N N N 66.490 13.630 5.640 -2.852 4.558 1.847 OD2 7MC 38 7MC HN HN H 0 1 N N N 65.497 12.890 3.129 -2.541 3.463 -1.012 HN 7MC 39 7MC H2 H2 H 0 1 N N N 60.714 0.958 9.471 8.025 -0.893 -1.348 H2 7MC 40 7MC HN6 HN6 H 0 1 N N N 64.086 0.579 12.274 7.299 3.609 -1.398 HN6 7MC 41 7MC HN6A HN6A H 0 0 N N N 65.241 1.521 11.608 5.680 3.823 -1.002 HN6A 7MC 42 7MC H8 H8 H 0 1 N N N 64.503 6.248 9.840 1.947 0.953 0.082 H8 7MC 43 7MC HN8 HN8 H 0 1 N N N 67.210 8.983 4.734 -3.119 0.004 1.947 HN8 7MC 44 7MC HA HA H 0 1 N N N 66.687 10.354 3.328 -1.795 2.324 1.580 HA 7MC 45 7MC HB HB H 0 1 N N N 68.421 11.300 4.567 -4.467 2.566 0.128 HB 7MC 46 7MC HBA HBA H 0 1 N N N 67.843 12.551 3.370 -4.265 1.883 1.759 HBA 7MC 47 7MC "H1'" "H1'" H 0 1 N N N 61.155 5.236 8.218 3.462 -2.403 -0.774 "H1'" 7MC 48 7MC "H2'" "H2'" H 0 1 N N N 62.856 7.617 9.173 3.225 -1.329 2.093 "H2'" 7MC 49 7MC "HO2'" "HO2'" H 0 0 N N N 60.834 8.287 9.790 4.766 -3.126 2.403 "HO2'" 7MC 50 7MC "H3'" "H3'" H 0 1 N N N 62.097 8.884 7.319 1.722 -3.062 2.605 "H3'" 7MC 51 7MC "HO3'" "HO3'" H 0 0 N N N 60.280 8.276 6.076 3.296 -4.784 2.003 "HO3'" 7MC 52 7MC H32 H32 H 0 1 N N N 65.266 10.428 8.189 -5.469 -2.652 -0.049 H32 7MC 53 7MC H32A H32A H 0 0 N N N 64.935 9.094 9.332 -5.386 -0.899 -0.347 H32A 7MC 54 7MC H33 H33 H 0 1 N N N 66.013 10.752 10.665 -5.248 -1.319 -2.787 H33 7MC 55 7MC H33A H33A H 0 0 N N N 67.315 9.570 10.281 -5.331 -3.072 -2.489 H33A 7MC 56 7MC H34 H34 H 0 1 N N N 67.718 11.149 8.191 -7.552 -2.786 -1.423 H34 7MC 57 7MC H34A H34A H 0 0 N N N 66.860 12.364 9.198 -7.468 -1.033 -1.720 H34A 7MC 58 7MC HN35 HN35 H 0 0 N N N 69.200 12.382 9.569 -8.704 -2.170 -3.443 HN35 7MC 59 7MC HN3A HN3A H 0 0 N N N 68.418 11.914 10.924 -7.301 -1.552 -4.089 HN3A 7MC 60 7MC H37 H37 H 0 1 N N N 62.948 9.814 2.742 -0.947 4.715 -2.064 H37 7MC 61 7MC H37A H37A H 0 0 N N N 64.707 9.452 2.711 0.411 5.141 -0.995 H37A 7MC 62 7MC H37B H37B H 0 0 N N N 63.923 9.970 4.242 0.587 3.819 -2.174 H37B 7MC 63 7MC "H4'" "H4'" H 0 1 N N N 61.768 6.705 5.489 0.958 -3.600 -0.160 "H4'" 7MC 64 7MC "H5'" "H5'" H 0 1 N N N 64.276 6.747 5.151 -0.546 -3.254 1.841 "H5'" 7MC 65 7MC "H5'A" "H5'A" H 0 0 N N N 63.450 8.326 5.004 -0.097 -1.531 1.826 "H5'A" 7MC 66 7MC HOD1 HOD1 H 0 0 N N N 68.464 13.969 6.652 -5.028 5.463 2.262 HOD1 7MC 67 # 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 7MC CA C SING N N 1 7MC C N8 SING N N 2 7MC C O DOUB N N 3 7MC C36 N SING N N 4 7MC N CA SING N N 5 7MC N HN SING N N 6 7MC N8 P SING N N 7 7MC O1P P DOUB N N 8 7MC P "O5'" SING N N 9 7MC P O31 SING N N 10 7MC C2 N1 DOUB Y N 11 7MC N1 C6 SING Y N 12 7MC N3 C2 SING Y N 13 7MC C2 H2 SING N N 14 7MC N3 C4 DOUB Y N 15 7MC N9 C4 SING Y N 16 7MC C4 C5 SING Y N 17 7MC C5 N7 SING Y N 18 7MC C5 C6 DOUB Y N 19 7MC C6 N6 SING N N 20 7MC N6 HN6 SING N N 21 7MC N6 HN6A SING N N 22 7MC C8 N7 DOUB Y N 23 7MC N9 C8 SING Y N 24 7MC C8 H8 SING N N 25 7MC N8 HN8 SING N N 26 7MC "C1'" N9 SING N N 27 7MC CA CB SING N N 28 7MC CA HA SING N N 29 7MC CB CG SING N N 30 7MC CB HB SING N N 31 7MC CB HBA SING N N 32 7MC CG OD2 DOUB N N 33 7MC CG OD1 SING N N 34 7MC "O4'" "C1'" SING N N 35 7MC "C1'" "C2'" SING N N 36 7MC "C1'" "H1'" SING N N 37 7MC "C3'" "C2'" SING N N 38 7MC "C2'" "O2'" SING N N 39 7MC "C2'" "H2'" SING N N 40 7MC "O2'" "HO2'" SING N N 41 7MC "C4'" "C3'" SING N N 42 7MC "O3'" "C3'" SING N N 43 7MC "C3'" "H3'" SING N N 44 7MC "O3'" "HO3'" SING N N 45 7MC O31 C32 SING N N 46 7MC C32 C33 SING N N 47 7MC C32 H32 SING N N 48 7MC C32 H32A SING N N 49 7MC C34 C33 SING N N 50 7MC C33 H33 SING N N 51 7MC C33 H33A SING N N 52 7MC C34 N35 SING N N 53 7MC C34 H34 SING N N 54 7MC C34 H34A SING N N 55 7MC N35 HN35 SING N N 56 7MC N35 HN3A SING N N 57 7MC O38 C36 DOUB N N 58 7MC C36 C37 SING N N 59 7MC C37 H37 SING N N 60 7MC C37 H37A SING N N 61 7MC C37 H37B SING N N 62 7MC "C5'" "C4'" SING N N 63 7MC "C4'" "O4'" SING N N 64 7MC "C4'" "H4'" SING N N 65 7MC "C5'" "O5'" SING N N 66 7MC "C5'" "H5'" SING N N 67 7MC "C5'" "H5'A" SING N N 68 7MC OD1 HOD1 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 7MC SMILES ACDLabs 12.01 "O=C(O)CC(NC(=O)C)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" 7MC SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H](CC(O)=O)C(=O)N[P@@](=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" 7MC SMILES CACTVS 3.370 "CC(=O)N[CH](CC(O)=O)C(=O)N[P](=O)(OCCCN)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" 7MC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](CC(=O)O)C(=O)N[P@@](=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" 7MC SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(CC(=O)O)C(=O)NP(=O)(OCCCN)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" 7MC InChI InChI 1.03 "InChI=1S/C19H29N8O10P/c1-9(28)25-10(5-12(29)30)18(33)26-38(34,35-4-2-3-20)36-6-11-14(31)15(32)19(37-11)27-8-24-13-16(21)22-7-23-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,25,28)(H,29,30)(H2,21,22,23)(H,26,33,34)/t10-,11+,14+,15+,19+,38+/m0/s1" 7MC InChIKey InChI 1.03 VQAWDXQIQSFFEO-HRINIYQMSA-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 7MC "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine" 7MC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S)-3-acetamido-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-(3-azanylpropoxy)phosphoryl]amino]-4-oxo-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 7MC "Create component" 2011-04-18 RCSB 7MC "Modify aromatic_flag" 2011-06-04 RCSB 7MC "Modify descriptor" 2011-06-04 RCSB #