data_J7V # _chem_comp.id J7V _chem_comp.name "3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-ADP" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N7 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-18 _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 669.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7V _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 2YA3 _chem_comp.pdbx_subcomponent_list "ADP CNW" _chem_comp.pdbx_processing_site EBI # 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 J7V PBR PBR P 0 1 N N N -0.186 5.082 17.223 -5.277 5.497 0.726 PB ADP 1 J7V OAI OAI O 0 1 N N N 0.149 3.673 17.647 -5.955 5.939 -0.512 O1B ADP 2 J7V OAF OAF O 0 1 N N N 0.638 6.151 17.902 -4.095 6.529 1.089 O2B ADP 3 J7V OAJ OAJ O 0 1 N N N -0.360 5.230 15.730 -6.340 5.452 1.934 O3B ADP 4 J7V PBS PBS P 0 1 N N N -3.045 4.816 17.337 -3.813 3.339 -0.683 PA ADP 5 J7V OAK OAK O 0 1 N N N -3.701 5.869 16.485 -2.744 4.261 -1.128 O1A ADP 6 J7V OAG OAG O 0 1 N N N -3.747 4.313 18.570 -4.791 3.015 -1.919 O2A ADP 7 J7V OBA OBA O 0 1 N N N -1.636 5.380 17.856 -4.656 4.028 0.503 O3A ADP 8 J7V OAY OAY O 0 1 N N N -2.775 3.565 16.378 -3.153 1.971 -0.147 "O5'" ADP 9 J7V CAT CAT C 0 1 N N N -3.905 2.774 16.009 -2.259 1.179 -0.931 "C5'" ADP 10 J7V CBM CBM C 0 1 N N S -3.619 1.932 14.769 -1.821 -0.045 -0.125 "C4'" ADP 11 J7V OAZ OAZ O 0 1 N N N -3.881 2.668 13.566 -2.928 -0.959 0.041 "O4'" ADP 12 J7V CBN CBN C 0 1 N N S -2.171 1.457 14.715 -0.758 -0.850 -0.904 "C3'" ADP 13 J7V CBL CBL C 0 1 N N R -1.534 2.294 13.613 -1.096 -2.324 -0.587 "C2'" ADP 14 J7V OAH OAH O 0 1 N N N -0.656 1.514 12.800 -0.003 -2.956 0.082 "O2'" ADP 15 J7V CBO CBO C 0 1 N N R -2.697 2.804 12.771 -2.324 -2.235 0.346 "C1'" ADP 16 J7V N9 N9 N 0 1 Y N N -2.620 4.236 12.386 -3.262 -3.324 0.060 N9 ADP 17 J7V C8 C8 C 0 1 Y N N -2.462 5.270 13.224 -4.312 -3.277 -0.808 C8 ADP 18 J7V N7 N7 N 0 1 Y N N -2.471 6.423 12.515 -4.934 -4.420 -0.816 N7 ADP 19 J7V C5 C5 C 0 1 Y N N -2.658 6.101 11.220 -4.324 -5.271 0.044 C5 ADP 20 J7V C6 C6 C 0 1 Y N N -2.759 6.851 10.054 -4.544 -6.601 0.441 C6 ADP 21 J7V N6 N6 N 0 1 N N N -2.670 8.199 10.104 -5.592 -7.334 -0.089 N6 ADP 22 J7V N1 N1 N 0 1 Y N N -2.943 6.217 8.870 -3.722 -7.139 1.336 N1 ADP 23 J7V C2 C2 C 0 1 Y N N -3.035 4.874 8.820 -2.720 -6.447 1.847 C2 ADP 24 J7V N3 N3 N 0 1 Y N N -2.941 4.130 9.935 -2.475 -5.200 1.505 N3 ADP 25 J7V C4 C4 C 0 1 Y N N -2.753 4.719 11.145 -3.240 -4.580 0.612 C4 ADP 26 J7V CAA CAA C 0 1 N N N -5.259 -9.792 13.127 10.958 -0.413 -0.389 CAA CNW 27 J7V CAB CAB C 0 1 N N N -0.982 -8.915 11.603 8.972 2.651 2.198 CAB CNW 28 J7V OAD OAD O 0 1 N N N -3.269 -0.860 15.994 1.489 -1.106 -2.373 OAD CNW 29 J7V OAE OAE O 0 1 N N N -1.963 -1.564 12.203 2.356 0.777 1.187 OAE CNW 30 J7V CAM CAM C 0 1 Y N N -3.621 -7.061 14.583 7.726 0.214 -1.345 CAM CNW 31 J7V CAN CAN C 0 1 Y N N -3.630 -5.789 15.158 6.517 -0.129 -1.871 CAN CNW 32 J7V CAP CAP C 0 1 Y N N -2.768 -6.135 12.517 6.746 0.420 0.855 CAP CNW 33 J7V CAQ CAQ C 0 1 N N N -3.208 -3.417 14.968 4.116 -0.503 -1.586 CAQ CNW 34 J7V CAR CAR C 0 1 N N N -4.402 -9.086 12.089 10.255 0.945 -0.345 CAR CNW 35 J7V CAS CAS C 0 1 N N N -1.950 -9.330 12.698 9.222 1.160 1.964 CAS CNW 36 J7V NAX NAX N 0 1 N N N -2.249 0.082 14.220 0.587 -0.516 -0.430 NAX CNW 37 J7V OBB OBB O 0 1 N N N -2.353 -3.777 12.362 4.437 -0.045 1.155 OBB CNW 38 J7V CBC CBC C 0 1 N N N -2.790 -0.958 14.872 1.649 -0.680 -1.245 CBC CNW 39 J7V CBE CBE C 0 1 Y N N -3.193 -7.242 13.261 7.850 0.498 0.017 CBE CNW 40 J7V CBF CBF C 0 1 N N N -2.784 -2.318 14.221 3.000 -0.345 -0.769 CBF CNW 41 J7V CBG CBG C 0 1 N N N -2.354 -2.516 12.910 3.228 0.173 0.591 CBG CNW 42 J7V CBH CBH C 0 1 Y N N -3.204 -4.691 14.408 5.384 -0.186 -1.044 CBH CNW 43 J7V CBI CBI C 0 1 Y N N -2.772 -4.863 13.091 5.512 0.066 0.338 CBI CNW 44 J7V NBP NBP N 0 1 N N N -3.183 -8.533 12.686 9.087 0.861 0.536 NBP CNW 45 J7V HAF HAF H 0 1 N N N 0.811 5.895 18.800 -3.606 6.301 1.892 HOB2 ADP 46 J7V HAJ HAJ H 0 1 N N N -1.286 5.261 15.520 -6.755 6.305 2.125 HOB3 ADP 47 J7V HAG HAG H 0 1 N N N -3.117 4.207 19.273 -5.517 2.415 -1.699 HOA2 ADP 48 J7V HAT HAT H 0 1 N N N -4.155 2.102 16.843 -2.764 0.854 -1.841 "H5'1" ADP 49 J7V HATA HATA H 0 0 N N N -4.742 3.451 15.782 -1.383 1.773 -1.194 "H5'2" ADP 50 J7V HBM HBM H 0 1 N N N -4.288 1.062 14.840 -1.430 0.260 0.846 "H4'" ADP 51 J7V HBN HBN H 0 1 N N N -1.628 1.530 15.669 -0.843 -0.660 -1.974 "H3'" ADP 52 J7V HBL HBL H 0 1 N N N -0.928 3.107 14.039 -1.349 -2.863 -1.500 "H2'" ADP 53 J7V HOAH HOAH H 0 0 N N N -1.070 1.341 11.962 -0.162 -3.884 0.305 "HO2'" ADP 54 J7V HBO HBO H 0 1 N N N -2.685 2.217 11.841 -2.011 -2.267 1.390 "H1'" ADP 55 J7V H8 H8 H 0 1 N N N -2.346 5.195 14.295 -4.588 -2.418 -1.401 H8 ADP 56 J7V HN6 HN6 H 0 1 N N N -2.648 8.497 11.058 -6.184 -6.930 -0.742 HN61 ADP 57 J7V HN6A HN6A H 0 0 N N N -1.833 8.495 9.643 -5.733 -8.251 0.193 HN62 ADP 58 J7V H2 H2 H 0 1 N N N -3.187 4.387 7.868 -2.076 -6.923 2.572 H2 ADP 59 J7V HAA HAA H 0 1 N N N -4.666 -9.963 14.038 11.827 -0.350 -1.044 HAA CNW 60 J7V HAAA HAAA H 0 0 N N N -6.131 -9.167 13.369 11.280 -0.688 0.616 HAAA CNW 61 J7V HAAB HAAB H 0 0 N N N -5.600 -10.758 12.725 10.270 -1.167 -0.770 HAAB CNW 62 J7V HAB HAB H 0 1 N N N -1.525 -8.815 10.652 9.700 3.235 1.634 HAB CNW 63 J7V HABA HABA H 0 0 N N N -0.522 -7.951 11.866 7.966 2.907 1.868 HABA CNW 64 J7V HABB HABB H 0 0 N N N -0.198 -9.679 11.498 9.073 2.874 3.261 HABB CNW 65 J7V HAM HAM H 0 1 N N N -3.947 -7.913 15.162 8.595 0.262 -1.985 HAM CNW 66 J7V HAN HAN H 0 1 N N N -3.964 -5.655 16.176 6.431 -0.357 -2.923 HAN CNW 67 J7V HAP HAP H 0 1 N N N -2.437 -6.266 11.497 6.851 0.634 1.909 HAP CNW 68 J7V HAQ HAQ H 0 1 N N N -3.541 -3.279 15.986 4.017 -0.857 -2.601 HAQ CNW 69 J7V HAR HAR H 0 1 N N N -4.119 -9.810 11.311 10.943 1.699 0.036 HAR CNW 70 J7V HARA HARA H 0 0 N N N -4.986 -8.257 11.663 9.933 1.220 -1.349 HARA CNW 71 J7V HAS HAS H 0 1 N N N -2.216 -10.387 12.547 10.229 0.904 2.294 HAS CNW 72 J7V HASA HASA H 0 0 N N N -1.453 -9.168 13.666 8.495 0.577 2.528 HASA CNW 73 J7V HNAX HNAX H 0 0 N N N -1.865 -0.098 13.315 0.715 -0.177 0.469 HNAX CNW 74 # 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 J7V N1 C2 DOUB Y N 1 J7V N1 C6 SING Y N 2 J7V C2 N3 SING Y N 3 J7V N3 C4 DOUB Y N 4 J7V C4 C5 SING Y N 5 J7V C4 N9 SING Y N 6 J7V C5 C6 DOUB Y N 7 J7V C5 N7 SING Y N 8 J7V C6 N6 SING N N 9 J7V N7 C8 DOUB Y N 10 J7V C8 N9 SING Y N 11 J7V N9 CBO SING N N 12 J7V CAA CAR SING N N 13 J7V CAB CAS SING N N 14 J7V OAD CBC DOUB N N 15 J7V OAE CBG DOUB N N 16 J7V OAF PBR SING N N 17 J7V OAG PBS SING N N 18 J7V OAH CBL SING N N 19 J7V OAI PBR DOUB N N 20 J7V OAJ PBR SING N N 21 J7V OAK PBS DOUB N N 22 J7V CAM CAN DOUB Y N 23 J7V CAM CBE SING Y N 24 J7V CAN CBH SING Y N 25 J7V CAP CBE DOUB Y N 26 J7V CAP CBI SING Y N 27 J7V CAQ CBF DOUB N N 28 J7V CAQ CBH SING N N 29 J7V CAR NBP SING N N 30 J7V CAS NBP SING N N 31 J7V CAT OAY SING N N 32 J7V CAT CBM SING N N 33 J7V NAX CBC SING N N 34 J7V NAX CBN SING N N 35 J7V OAY PBS SING N N 36 J7V OAZ CBM SING N N 37 J7V OAZ CBO SING N N 38 J7V OBA PBR SING N N 39 J7V OBA PBS SING N N 40 J7V OBB CBG SING N N 41 J7V OBB CBI SING N N 42 J7V CBC CBF SING N N 43 J7V CBE NBP SING N N 44 J7V CBF CBG SING N N 45 J7V CBH CBI DOUB Y N 46 J7V CBL CBN SING N N 47 J7V CBL CBO SING N N 48 J7V CBM CBN SING N N 49 J7V C2 H2 SING N N 50 J7V N6 HN6 SING N N 51 J7V N6 HN6A SING N N 52 J7V C8 H8 SING N N 53 J7V CAA HAA SING N N 54 J7V CAA HAAA SING N N 55 J7V CAA HAAB SING N N 56 J7V CAB HAB SING N N 57 J7V CAB HABA SING N N 58 J7V CAB HABB SING N N 59 J7V OAH HOAH SING N N 60 J7V CAM HAM SING N N 61 J7V CAN HAN SING N N 62 J7V CAP HAP SING N N 63 J7V CAQ HAQ SING N N 64 J7V CAR HAR SING N N 65 J7V CAR HARA SING N N 66 J7V CAS HAS SING N N 67 J7V CAS HASA SING N N 68 J7V CAT HAT SING N N 69 J7V CAT HATA SING N N 70 J7V NAX HNAX SING N N 71 J7V CBL HBL SING N N 72 J7V CBM HBM SING N N 73 J7V CBN HBN SING N N 74 J7V CBO HBO SING N N 75 J7V OAG HAG SING N N 76 J7V OAJ HAJ SING N N 77 J7V OAF HAF SING N N 78 # 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 J7V SMILES ACDLabs 12.01 "O=C1Oc5cc(N(CC)CC)ccc5C=C1C(=O)NC4C(OC(n3cnc2c(ncnc23)N)C4O)COP([O-])(=O)OP([O-])([O-])=O" J7V SMILES_CANONICAL CACTVS 3.352 "CCN(CC)c1ccc2C=C(C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1" J7V SMILES CACTVS 3.352 "CCN(CC)c1ccc2C=C(C(=O)N[CH]3[CH](O)[CH](O[CH]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1" J7V SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N[C@@H]3[C@H](O[C@H]([C@@H]3O)n4cnc5c4ncnc5N)CO[P@@](=O)(O)OP(=O)(O)O" J7V SMILES "OpenEye OEToolkits" 1.6.1 "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC3C(OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)O" J7V InChI InChI 1.03 ;InChI=1S/C24H29N7O12P2/c1-3-30(4-2)13-6-5-12-7-14(24(34)42-15(12)8-13)22(33)29-17-16(9-40-45(38,39)43-44(35,36)37)41-23(19(17)32)31-11-28-18-20(25)26-10-27-21(18)31/h5-8,10-11,16-17,19,23,32H,3-4,9H2,1-2H3,(H,29,33)(H,38,39)(H2,25,26,27)(H2,35,36,37)/t16-,17-,19-,23-/m1/s1 ; J7V InChIKey InChI 1.03 XAOIOCVKONGQFV-ZLFGVDQTSA-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 J7V "SYSTEMATIC NAME" ACDLabs 12.01 "3'-deoxy-3'-({[7-(diethylamino)-2-oxo-2H-chromen-3-yl]carbonyl}amino)-5'-O-[(phosphonatooxy)phosphinato]adenosine" J7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(7-diethylamino-2-oxo-chromen-3-yl)carbonylamino]-4-hydroxy-oxolan-2-yl]methyl phosphono hydrogen 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 J7V "Create component" 2011-02-18 EBI J7V "Modify aromatic_flag" 2011-06-04 RCSB J7V "Modify descriptor" 2011-06-04 RCSB #