data_LDC
# 
_chem_comp.id                                    LDC 
_chem_comp.name                                  4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "L-2'-DEOXYCYTIDINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-26 
_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                        227.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LDC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
LDC O1   O1   O 0 1 N N N 38.728 93.370 92.876 2.997  1.560  -2.050 O1   LDC 1  
LDC C2   C2   C 0 1 Y N N 37.572 93.058 92.935 2.460  0.527  -2.454 C2   LDC 2  
LDC N3   N3   N 0 1 Y N N 37.251 91.686 92.558 3.220  -0.464 -3.051 N3   LDC 3  
LDC C3   C3   C 0 1 Y N N 36.037 91.240 92.599 2.668  -1.566 -3.487 C3   LDC 4  
LDC N4   N4   N 0 1 N N N 35.695 89.997 92.252 3.441  -2.539 -4.077 N4   LDC 5  
LDC C4   C4   C 0 1 Y N N 34.996 92.227 93.000 1.207  -1.809 -3.364 C4   LDC 6  
LDC C5   C5   C 0 1 Y N N 35.385 93.478 93.339 0.494  -0.843 -2.787 C5   LDC 7  
LDC N2   N2   N 0 1 Y N N 36.622 93.918 93.289 1.064  0.330  -2.320 N2   LDC 8  
LDC C8   C8   C 0 1 N N S 36.947 95.295 93.675 0.213  1.312  -1.713 C8   LDC 9  
LDC C9   C9   C 0 1 N N N 37.637 95.375 95.100 -0.005 1.073  -0.228 C9   LDC 10 
LDC C10  C10  C 0 1 N N R 37.228 96.723 95.745 -1.391 1.636  -0.017 C10  LDC 11 
LDC O3   O3   O 0 1 N N N 38.236 97.743 95.493 -1.286 3.051  0.123  O3   LDC 12 
LDC C11  C11  C 0 1 N N S 35.885 96.997 94.968 -2.097 1.303  -1.324 C11  LDC 13 
LDC O4   O4   O 0 1 N N N 35.830 96.175 93.779 -1.076 1.280  -2.341 O4   LDC 14 
LDC C12  C12  C 0 1 N N N 34.575 96.690 95.740 -2.768 -0.064 -1.304 C12  LDC 15 
LDC O5   O5   O 0 1 N N N 33.459 96.943 94.834 -3.405 -0.281 -2.552 O5   LDC 16 
LDC HN41 1HN4 H 0 0 N N N 36.487 89.461 91.960 3.312  -3.478 -3.785 HN41 LDC 17 
LDC HN42 2HN4 H 0 0 N N N 34.760 89.645 92.281 4.093  -2.260 -4.770 HN42 LDC 18 
LDC H4   H4   H 0 1 N N N 33.952 91.950 93.020 0.770  -2.728 -3.731 H4   LDC 19 
LDC H5   H5   H 0 1 N N N 34.623 94.165 93.675 -0.579 -0.939 -2.658 H5   LDC 20 
LDC H8   H8   H 0 1 N N N 37.608 95.609 92.854 0.655  2.297  -1.899 H8   LDC 21 
LDC H91  1H9  H 0 1 N N N 37.301 94.538 95.730 0.771  1.551  0.377  H91  LDC 22 
LDC H92  2H9  H 0 1 N N N 38.731 95.311 95.002 -0.004 -0.002 -0.006 H92  LDC 23 
LDC H10  H10  H 0 1 N N N 37.123 96.719 96.840 -1.894 1.247  0.871  H10  LDC 24 
LDC HO3  HO3  H 0 1 N N N 38.456 98.180 96.307 -0.629 3.358  -0.526 HO3  LDC 25 
LDC H11  H11  H 0 1 N N N 35.920 98.079 94.774 -2.831 2.066  -1.603 H11  LDC 26 
LDC H121 1H12 H 0 0 N N N 34.497 97.338 96.625 -3.518 -0.106 -0.510 H121 LDC 27 
LDC H122 2H12 H 0 0 N N N 34.565 95.644 96.081 -2.025 -0.849 -1.142 H122 LDC 28 
LDC HO5  HO5  H 0 1 N N N 32.652 96.998 95.332 -3.001 -1.074 -2.942 HO5  LDC 29 
# 
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 
LDC O1  C2   DOUB N N 1  
LDC C2  N3   SING Y N 2  
LDC C2  N2   SING Y N 3  
LDC N3  C3   DOUB Y N 4  
LDC C3  N4   SING N N 5  
LDC C3  C4   SING Y N 6  
LDC N4  HN41 SING N N 7  
LDC N4  HN42 SING N N 8  
LDC C4  C5   DOUB Y N 9  
LDC C4  H4   SING N N 10 
LDC C5  N2   SING Y N 11 
LDC C5  H5   SING N N 12 
LDC N2  C8   SING N N 13 
LDC C8  O4   SING N N 14 
LDC C8  C9   SING N N 15 
LDC C8  H8   SING N N 16 
LDC C9  C10  SING N N 17 
LDC C9  H91  SING N N 18 
LDC C9  H92  SING N N 19 
LDC C10 C11  SING N N 20 
LDC C10 O3   SING N N 21 
LDC C10 H10  SING N N 22 
LDC O3  HO3  SING N N 23 
LDC C11 O4   SING N N 24 
LDC C11 C12  SING N N 25 
LDC C11 H11  SING N N 26 
LDC C12 O5   SING N N 27 
LDC C12 H121 SING N N 28 
LDC C12 H122 SING N N 29 
LDC O5  HO5  SING N N 30 
# 
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 
LDC SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2)CO                                                                                               
LDC InChI            InChI                1.02b InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1/f/h10H2 
LDC InChIKey         InChI                1.02b CKTSBUTUHBMZGZ-UXYSFHDTDK                                                                                                   
LDC SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO)O2                                                                               
LDC SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2                                                                                    
LDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)O                                                                                 
LDC SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(OC1N2C=CC(=NC2=O)N)CO)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 
LDC "SYSTEMATIC NAME" ACDLabs              10.04 4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one         
LDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 
# 
