data_V12
# 
_chem_comp.id                                    V12 
_chem_comp.name                                  "5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        400.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V12 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
V12 OAC  OAC  O 0 1 N N N 12.876 -10.068 14.898 3.253  0.810  1.507  OAC  V12 1  
V12 CAV  CAV  C 0 1 N N N 12.982 -9.133  15.695 4.131  1.165  0.739  CAV  V12 2  
V12 NAO  NAO  N 0 1 N N N 12.262 -8.019  15.475 4.836  2.261  1.012  NAO  V12 3  
V12 CAT  CAT  C 0 1 N N N 12.307 -6.953  16.293 5.798  2.669  0.194  CAT  V12 4  
V12 NAA  NAA  N 0 1 N N N 11.575 -5.873  16.034 6.519  3.803  0.486  NAA  V12 5  
V12 CAF  CAF  C 0 1 N N N 13.117 -6.955  17.421 6.075  1.934  -0.977 CAF  V12 6  
V12 CAG  CAG  C 0 1 N N N 13.880 -8.078  17.699 5.350  0.821  -1.240 CAG  V12 7  
V12 NBD  NBD  N 0 1 N N N 13.828 -9.190  16.831 4.376  0.439  -0.367 NBD  V12 8  
V12 CBC  CBC  C 0 1 N N R 14.677 -10.372 17.184 3.588  -0.766 -0.638 CBC  V12 9  
V12 OAS  OAS  O 0 1 N N N 15.195 -10.090 18.538 2.176  -0.468 -0.571 OAS  V12 10 
V12 CBA  CBA  C 0 1 N N R 15.903 -10.550 16.268 3.824  -1.822 0.465  CBA  V12 11 
V12 OAE  OAE  O 0 1 N N N 15.937 -11.889 15.727 4.784  -2.789 0.035  OAE  V12 12 
V12 CAZ  CAZ  C 0 1 N N S 17.097 -10.290 17.189 2.439  -2.479 0.659  CAZ  V12 13 
V12 OAD  OAD  O 0 1 N N N 18.113 -11.263 16.949 2.500  -3.874 0.356  OAD  V12 14 
V12 CB0  CB0  C 0 1 N N R 16.559 -10.490 18.594 1.529  -1.741 -0.352 CB0  V12 15 
V12 CAN  CAN  C 0 1 N N N 17.290 -9.475  19.479 0.132  -1.534 0.237  CAN  V12 16 
V12 NAQ  NAQ  N 0 1 N N N 16.970 -9.662  20.905 -0.723 -0.875 -0.752 NAQ  V12 17 
V12 CAU  CAU  C 0 1 N N N 17.777 -10.289 21.765 -2.006 -0.590 -0.452 CAU  V12 18 
V12 OAB  OAB  O 0 1 N N N 18.866 -10.783 21.470 -2.452 -0.879 0.638  OAB  V12 19 
V12 CAL  CAL  C 0 1 N N N 17.243 -10.349 23.202 -2.886 0.088  -1.470 CAL  V12 20 
V12 CA0  CA0  C 0 1 Y N N 17.597 -11.665 23.910 -4.261 0.292  -0.889 CA0  V12 21 
V12 NAR  NAR  N 0 1 Y N N 17.345 -11.920 25.194 -5.005 -0.650 -0.387 NAR  V12 22 
V12 CAY  CAY  C 0 1 Y N N 17.779 -13.143 25.477 -6.179 -0.122 0.046  CAY  V12 23 
V12 CAK  CAK  C 0 1 Y N N 17.770 -13.900 26.648 -7.314 -0.666 0.653  CAK  V12 24 
V12 CAI  CAI  C 0 1 Y N N 18.310 -15.186 26.642 -8.365 0.144  0.981  CAI  V12 25 
V12 CAH  CAH  C 0 1 Y N N 18.857 -15.709 25.469 -8.318 1.505  0.717  CAH  V12 26 
V12 CAJ  CAJ  C 0 1 Y N N 18.864 -14.948 24.300 -7.208 2.064  0.119  CAJ  V12 27 
V12 CAX  CAX  C 0 1 Y N N 18.322 -13.663 24.308 -6.131 1.257  -0.221 CAX  V12 28 
V12 NAP  NAP  N 0 1 Y N N 18.193 -12.730 23.368 -4.903 1.489  -0.808 NAP  V12 29 
V12 HAA1 1HAA H 0 0 N N N 11.391 -5.382  16.886 6.326  4.307  1.292  HAA1 V12 30 
V12 HAA2 2HAA H 0 0 N N N 12.073 -5.275  15.406 7.222  4.099  -0.114 HAA2 V12 31 
V12 HAF  HAF  H 0 1 N N N 13.152 -6.094  18.072 6.854  2.253  -1.653 HAF  V12 32 
V12 HAG  HAG  H 0 1 N N N 14.511 -8.102  18.575 5.544  0.241  -2.130 HAG  V12 33 
V12 HBC  HBC  H 0 1 N N N 14.067 -11.283 17.093 3.843  -1.175 -1.615 HBC  V12 34 
V12 HBA  HBA  H 0 1 N N N 15.894 -9.873  15.401 4.152  -1.344 1.388  HBA  V12 35 
V12 HB0  HB0  H 0 1 N N N 16.681 -11.519 18.965 1.468  -2.301 -1.286 HB0  V12 36 
V12 HAE  HAE  H 0 1 N N N 15.944 -11.847 14.778 4.970  -3.476 0.689  HAE  V12 37 
V12 HAZ  HAZ  H 0 1 N N N 17.527 -9.290  17.031 2.082  -2.325 1.677  HAZ  V12 38 
V12 HAD  HAD  H 0 1 N N N 18.133 -11.479 16.024 3.103  -4.374 0.923  HAD  V12 39 
V12 HAN1 1HAN H 0 0 N N N 18.374 -9.603  19.341 -0.297 -2.500 0.502  HAN1 V12 40 
V12 HAN2 2HAN H 0 0 N N N 16.966 -8.466  19.184 0.203  -0.911 1.129  HAN2 V12 41 
V12 HAQ  HAQ  H 0 1 N N N 16.103 -9.300  21.247 -0.366 -0.643 -1.624 HAQ  V12 42 
V12 HAL1 1HAL H 0 0 N N N 17.684 -9.518  23.772 -2.456 1.055  -1.735 HAL1 V12 43 
V12 HAL2 2HAL H 0 0 N N N 16.146 -10.279 23.155 -2.956 -0.535 -2.362 HAL2 V12 44 
V12 HAP  HAP  H 0 1 N N N 18.492 -12.812 22.417 -4.563 2.346  -1.108 HAP  V12 45 
V12 HAK  HAK  H 0 1 N N N 17.347 -13.493 27.555 -7.361 -1.724 0.862  HAK  V12 46 
V12 HAI  HAI  H 0 1 N N N 18.305 -15.778 27.546 -9.240 -0.280 1.450  HAI  V12 47 
V12 HAH  HAH  H 0 1 N N N 19.276 -16.705 25.467 -9.157 2.132  0.982  HAH  V12 48 
V12 HAJ  HAJ  H 0 1 N N N 19.287 -15.352 23.392 -7.177 3.124  -0.084 HAJ  V12 49 
# 
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 
V12 OAC CAV  DOUB N N 1  
V12 CAV NAO  SING N N 2  
V12 CAV NBD  SING N N 3  
V12 NAO CAT  DOUB N N 4  
V12 CAT NAA  SING N N 5  
V12 CAT CAF  SING N N 6  
V12 NAA HAA1 SING N N 7  
V12 NAA HAA2 SING N N 8  
V12 CAF HAF  SING N N 9  
V12 CAF CAG  DOUB N N 10 
V12 CAG HAG  SING N N 11 
V12 CAG NBD  SING N N 12 
V12 NBD CBC  SING N N 13 
V12 CBC HBC  SING N N 14 
V12 CBC OAS  SING N N 15 
V12 CBC CBA  SING N N 16 
V12 OAS CB0  SING N N 17 
V12 CBA HBA  SING N N 18 
V12 CBA OAE  SING N N 19 
V12 CBA CAZ  SING N N 20 
V12 OAE HAE  SING N N 21 
V12 CAZ HAZ  SING N N 22 
V12 CAZ OAD  SING N N 23 
V12 CAZ CB0  SING N N 24 
V12 OAD HAD  SING N N 25 
V12 CB0 CAN  SING N N 26 
V12 CB0 HB0  SING N N 27 
V12 CAN NAQ  SING N N 28 
V12 CAN HAN1 SING N N 29 
V12 CAN HAN2 SING N N 30 
V12 NAQ CAU  SING N N 31 
V12 NAQ HAQ  SING N N 32 
V12 CAU OAB  DOUB N N 33 
V12 CAU CAL  SING N N 34 
V12 CAL CA0  SING N N 35 
V12 CAL HAL1 SING N N 36 
V12 CAL HAL2 SING N N 37 
V12 CA0 NAR  DOUB Y N 38 
V12 CA0 NAP  SING Y N 39 
V12 NAR CAY  SING Y N 40 
V12 CAY CAK  SING Y N 41 
V12 CAY CAX  DOUB Y N 42 
V12 CAK CAI  DOUB Y N 43 
V12 CAK HAK  SING N N 44 
V12 CAI CAH  SING Y N 45 
V12 CAI HAI  SING N N 46 
V12 CAH CAJ  DOUB Y N 47 
V12 CAH HAH  SING N N 48 
V12 CAJ CAX  SING Y N 49 
V12 CAJ HAJ  SING N N 50 
V12 CAX NAP  SING Y N 51 
V12 NAP HAP  SING N N 52 
# 
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 
V12 SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)Cc3nc4ccccc4n3                                                                                                                                                             
V12 InChI            InChI                1.02b InChI=1/C18H20N6O5/c19-12-5-6-24(18(28)23-12)17-16(27)15(26)11(29-17)8-20-14(25)7-13-21-9-3-1-2-4-10(9)22-13/h1-6,11,15-17,26-27H,7-8H2,(H,20,25)(H,21,22)(H2,19,23,28)/t11-,15-,16-,17-/m1/s1/f/h20-21H,19H2 
V12 InChIKey         InChI                1.02b MMCWRTZSCVUETH-SMTNPEKDDS                                                                                                                                                                                     
V12 SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O                                                                                                                                      
V12 SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)Cc3[nH]c4ccccc4n3)[CH](O)[CH]2O                                                                                                                                            
V12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)[nH]c(n2)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O                                                                                                                                  
V12 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)[nH]c(n2)CC(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O                                                                                                                                                    
# 
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 
V12 "SYSTEMATIC NAME" ACDLabs              10.04 "5'-[(1H-benzimidazol-2-ylacetyl)amino]-5'-deoxycytidine"                                                               
V12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-2-(1H-benzimidazol-2-yl)ethanamide 
# 
