data_CPP
# 
_chem_comp.id                                    CPP 
_chem_comp.name                                  2-CYCLOPROPYLMETHYLENEPROPANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        112.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPP 
_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        1HRN 
_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 
CPP C1     C1     C 0 1 N N N 54.819 91.940 70.434 -0.277 -0.404 2.178  C1     CPP 1  
CPP C2     C2     C 0 1 N N S 55.250 90.642 71.110 0.250  0.226  0.915  C2     CPP 2  
CPP C3     C3     C 0 1 N N N 56.170 90.021 70.054 1.780  0.208  0.938  C3     CPP 3  
CPP "C1'"  "C1'"  C 0 1 N N N 55.530 92.062 73.380 0.285  0.078  -1.578 "C1'"  CPP 4  
CPP "C2'"  "C2'"  C 0 1 N N N 56.171 91.755 74.699 -0.106 -0.568 -2.908 "C2'"  CPP 5  
CPP "C3'"  "C3'"  C 0 1 N N N 54.729 91.512 74.481 -0.722 0.770  -2.497 "C3'"  CPP 6  
CPP "C4'"  "C4'"  C 0 1 N N N 56.072 90.916 72.423 -0.250 -0.561 -0.296 "C4'"  CPP 7  
CPP O1     O1     O 0 1 N N N 55.686 92.654 69.988 -0.975 0.236  2.926  O1     CPP 8  
CPP H1     H1     H 0 1 N N N 53.826 92.386 70.258 -0.032 -1.429 2.413  H1     CPP 9  
CPP H2     H2     H 0 1 N N N 54.386 90.005 71.415 -0.099 1.256  0.849  H2     CPP 10 
CPP H31    1H3    H 0 1 N N N 56.485 89.072 70.548 2.130  -0.822 1.004  H31    CPP 11 
CPP H32    2H3    H 0 1 N N N 55.713 89.898 69.044 2.162  0.664  0.024  H32    CPP 12 
CPP H33    3H3    H 0 1 N N N 57.005 90.675 69.713 2.137  0.769  1.801  H33    CPP 13 
CPP "H1'"  "H1'"  H 0 1 N N N 55.381 92.929 72.695 1.282  0.513  -1.504 "H1'"  CPP 14 
CPP "H2'1" "1H2'" H 0 0 N N N 57.038 91.142 75.038 0.631  -0.557 -3.710 "H2'1" CPP 15 
CPP "H2'2" "2H2'" H 0 0 N N N 56.778 92.325 75.440 -0.747 -1.449 -2.870 "H2'2" CPP 16 
CPP "H3'1" "1H3'" H 0 0 N N N 53.796 91.832 75.002 -1.767 0.770  -2.188 "H3'1" CPP 17 
CPP "H3'2" "2H3'" H 0 0 N N N 54.062 90.625 74.592 -0.389 1.662  -3.029 "H3'2" CPP 18 
CPP "H4'1" "1H4'" H 0 0 N N N 56.181 89.968 73.000 0.099  -1.591 -0.230 "H4'1" CPP 19 
CPP "H4'2" "2H4'" H 0 0 N N N 57.136 91.120 72.161 -1.340 -0.549 -0.312 "H4'2" CPP 20 
# 
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 
CPP C1    C2     SING N N 1  
CPP C1    O1     DOUB N N 2  
CPP C1    H1     SING N N 3  
CPP C2    C3     SING N N 4  
CPP C2    "C4'"  SING N N 5  
CPP C2    H2     SING N N 6  
CPP C3    H31    SING N N 7  
CPP C3    H32    SING N N 8  
CPP C3    H33    SING N N 9  
CPP "C1'" "C2'"  SING N N 10 
CPP "C1'" "C3'"  SING N N 11 
CPP "C1'" "C4'"  SING N N 12 
CPP "C1'" "H1'"  SING N N 13 
CPP "C2'" "C3'"  SING N N 14 
CPP "C2'" "H2'1" SING N N 15 
CPP "C2'" "H2'2" SING N N 16 
CPP "C3'" "H3'1" SING N N 17 
CPP "C3'" "H3'2" SING N N 18 
CPP "C4'" "H4'1" SING N N 19 
CPP "C4'" "H4'2" SING N N 20 
# 
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 
CPP SMILES           ACDLabs              10.04 O=CC(C)CC1CC1                                               
CPP InChI            InChI                1.02b InChI=1/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1 
CPP InChIKey         InChI                1.02b NOQCSSAEKDLHCI-LURJTMIEBW                                   
CPP SMILES_CANONICAL CACTVS               3.341 C[C@@H](CC1CC1)C=O                                          
CPP SMILES           CACTVS               3.341 C[CH](CC1CC1)C=O                                            
CPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](CC1CC1)C=O                                          
CPP SMILES           "OpenEye OEToolkits" 1.5.0 CC(CC1CC1)C=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 
CPP "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-3-cyclopropyl-2-methylpropanal  
CPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-3-cyclopropyl-2-methyl-propanal 
# 
