data_2LA
# 
_chem_comp.id                                    2LA 
_chem_comp.name                                  "2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H18 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-09-07 
_chem_comp.pdbx_modified_date                    2012-08-24 
_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                        375.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2LA 
_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        2LIA 
_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 
2LA P      P    P 0 1 N N N 5.425  0.049  28.927 5.225  -0.745 -0.479 P    2LA 1  
2LA N1     N1   N 0 1 N N N -2.123 1.080  23.061 -5.421 0.288  -0.570 N1   2LA 2  
2LA C2     C2   C 0 1 N N N -2.423 0.102  23.928 -4.700 1.377  -0.960 C2   2LA 3  
2LA N2     N2   N 0 1 N N N -3.578 -0.490 23.775 -5.357 2.439  -1.530 N2   2LA 4  
2LA N3     N3   N 0 1 N N N -1.624 -0.374 24.857 -3.397 1.443  -0.808 N3   2LA 5  
2LA C4     C4   C 0 1 Y N N -0.415 0.211  24.818 -2.710 0.432  -0.257 C4   2LA 6  
2LA C5     C5   C 0 1 Y N N 0.011  1.180  23.950 -3.399 -0.714 0.163  C5   2LA 7  
2LA C6     C6   C 0 1 N N N -0.912 1.685  22.986 -4.800 -0.773 -0.006 C6   2LA 8  
2LA O6     O6   O 0 1 N N N -0.749 2.570  22.155 -5.432 -1.753 0.348  O6   2LA 9  
2LA C7     C7   C 0 1 Y N N 1.369  1.552  24.139 -2.392 -1.621 0.711  C7   2LA 10 
2LA C8     C8   C 0 1 Y N N 1.698  0.688  25.169 -1.208 -0.999 0.596  C8   2LA 11 
2LA N9     N9   N 0 1 Y N N 0.666  -0.099 25.607 -1.388 0.232  0.017  N9   2LA 12 
2LA "C1'"  C1*  C 0 1 N N R 0.691  -1.113 26.675 -0.318 1.191  -0.267 C1*  2LA 13 
2LA C10    C10  C 0 1 N N N 2.402  2.448  23.477 -2.636 -2.990 1.294  C10  2LA 14 
2LA N11    N11  N 0 1 N N N 1.816  3.576  22.704 -2.780 -3.966 0.206  N11  2LA 15 
2LA OP1    OP1  O 0 1 N N N 5.968  -0.708 30.076 5.000  -1.926 0.386  O1P  2LA 16 
2LA "C2'"  C2*  C 0 1 N N N 1.531  -2.314 26.265 -0.201 2.204  0.889  C2*  2LA 17 
2LA OP2    OP2  O 0 1 N N N 6.327  0.338  27.782 5.641  -1.233 -1.955 O2P  2LA 18 
2LA "C3'"  C3*  C 0 1 N N S 2.119  -2.823 27.586 1.257  2.046  1.386  C3*  2LA 19 
2LA "O3'"  O3*  O 0 1 N N N 1.432  -3.969 28.094 1.834  3.319  1.683  O3*  2LA 20 
2LA "C4'"  C4*  C 0 1 N N R 1.869  -1.651 28.555 1.949  1.397  0.160  C4*  2LA 21 
2LA "O4'"  O4*  O 0 1 N N N 1.265  -0.578 27.856 0.941  0.505  -0.362 O4*  2LA 22 
2LA "C5'"  C5*  C 0 1 N N N 3.115  -1.154 29.259 3.190  0.614  0.594  C5*  2LA 23 
2LA "O5'"  O5*  O 0 1 N N N 4.105  -0.690 28.374 3.872  0.124  -0.562 O5*  2LA 24 
2LA H1N1   H1N1 H 0 0 N N N -2.838 1.382  22.430 -6.383 0.275  -0.694 H1N1 2LA 25 
2LA H8     H8   H 0 1 N N N 2.690  0.638  25.594 -0.258 -1.405 0.911  H8   2LA 26 
2LA H10    H10  H 0 1 N N N 3.040  2.872  24.266 -1.794 -3.271 1.926  H10  2LA 27 
2LA H10A   H10A H 0 0 N N N 2.993  1.831  22.784 -3.549 -2.973 1.890  H10A 2LA 28 
2LA "H1'"  H1*  H 0 1 N N N -0.350 -1.419 26.854 -0.528 1.716  -1.199 H1*  2LA 29 
2LA HN11   HN11 H 0 0 N N N 2.551  4.120  22.299 -1.973 -3.954 -0.400 HN11 2LA 30 
2LA HN1A   HN1A H 0 0 N N N 1.230  3.214  21.979 -2.944 -4.892 0.571  HN1A 2LA 31 
2LA "H12'" H12* H 0 0 N N N 0.916  -3.085 25.777 -0.373 3.217  0.527  H12* 2LA 32 
2LA "H22'" H22* H 0 0 N N N 2.324  -2.026 25.559 -0.904 1.957  1.685  H22* 2LA 33 
2LA HN2    HN2  H 0 1 N N N -3.821 -1.270 24.352 -6.319 2.407  -1.649 HN2  2LA 34 
2LA HN2A   HN2A H 0 0 N N N -4.219 -0.163 23.081 -4.859 3.222  -1.813 HN2A 2LA 35 
2LA "H3'"  H3*  H 0 1 N N N 3.170  -3.121 27.461 1.303  1.388  2.253  H3*  2LA 36 
2LA "H4'"  H4*  H 0 1 N N N 1.203  -2.039 29.340 2.211  2.155  -0.578 H4*  2LA 37 
2LA "H15'" H15* H 0 0 N N N 2.828  -0.323 29.921 3.854  1.269  1.159  H15* 2LA 38 
2LA "H25'" H25* H 0 0 N N N 3.537  -1.987 29.841 2.888  -0.226 1.221  H25* 2LA 39 
2LA OP3    OP3  O 0 1 N Y N 5.264  1.608  29.636 6.406  0.156  0.141  O7   2LA 40 
2LA HOP2   HOP2 H 0 0 N N N 7.187  -0.027 27.956 6.449  -1.764 -1.981 H16  2LA 41 
2LA "HO3'" HO3* H 0 0 N Y N 1.834  -4.244 28.910 1.378  3.803  2.385  H17  2LA 42 
2LA HOP3   HOP3 H 0 0 N N N 5.553  1.576  30.540 6.608  0.949  -0.375 H18  2LA 43 
# 
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 
2LA P     OP1    DOUB N N 1  
2LA P     OP2    SING N N 2  
2LA P     "O5'"  SING N N 3  
2LA N1    C2     SING N N 4  
2LA N1    C6     SING N N 5  
2LA N1    H1N1   SING N N 6  
2LA C2    N2     SING N N 7  
2LA C2    N3     DOUB N N 8  
2LA N2    HN2    SING N N 9  
2LA N2    HN2A   SING N N 10 
2LA N3    C4     SING N N 11 
2LA C4    C5     DOUB Y N 12 
2LA C4    N9     SING Y N 13 
2LA C5    C6     SING N N 14 
2LA C5    C7     SING Y N 15 
2LA C6    O6     DOUB N N 16 
2LA C7    C8     DOUB Y N 17 
2LA C7    C10    SING N N 18 
2LA C8    N9     SING Y N 19 
2LA C8    H8     SING N N 20 
2LA N9    "C1'"  SING N N 21 
2LA "C1'" "C2'"  SING N N 22 
2LA "C1'" "O4'"  SING N N 23 
2LA "C1'" "H1'"  SING N N 24 
2LA C10   N11    SING N N 25 
2LA C10   H10    SING N N 26 
2LA C10   H10A   SING N N 27 
2LA N11   HN11   SING N N 28 
2LA N11   HN1A   SING N N 29 
2LA "C2'" "C3'"  SING N N 30 
2LA "C2'" "H12'" SING N N 31 
2LA "C2'" "H22'" SING N N 32 
2LA "C3'" "O3'"  SING N N 33 
2LA "C3'" "C4'"  SING N N 34 
2LA "C3'" "H3'"  SING N N 35 
2LA "C4'" "O4'"  SING N N 36 
2LA "C4'" "C5'"  SING N N 37 
2LA "C4'" "H4'"  SING N N 38 
2LA "C5'" "O5'"  SING N N 39 
2LA "C5'" "H15'" SING N N 40 
2LA "C5'" "H25'" SING N N 41 
2LA P     OP3    SING N N 42 
2LA OP2   HOP2   SING N N 43 
2LA "O3'" "HO3'" SING N N 44 
2LA OP3   HOP3   SING N N 45 
# 
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 
2LA SMILES           ACDLabs              12.01 "O=P(O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(c2)CN)CC3O"                                                                                                                     
2LA InChI            InChI                1.03  "InChI=1S/C12H18N5O7P/c13-2-5-3-17(10-9(5)11(19)16-12(14)15-10)8-1-6(18)7(24-8)4-23-25(20,21)22/h3,6-8,18H,1-2,4,13H2,(H2,20,21,22)(H3,14,15,16,19)/t6-,7+,8+/m0/s1" 
2LA InChIKey         InChI                1.03  XWOYGAPHZUWPLY-XLPZGREQSA-N                                                                                                                                          
2LA SMILES_CANONICAL CACTVS               3.370 "NCc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13"                                                                                                    
2LA SMILES           CACTVS               3.370 "NCc1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13"                                                                                                        
2LA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN"                                                                                                      
2LA SMILES           "OpenEye OEToolkits" 1.7.2 "c1c(c2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN"                                                                                                                   
# 
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 
2LA "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one"                
2LA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3S,5R)-5-[5-(aminomethyl)-2-azanyl-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-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 
2LA "Create component" 2011-09-07 RCSB 
2LA "Initial release"  2012-08-24 RCSB 
# 
