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 
# 
