data_SU2
# 
_chem_comp.id                                    SU2 
_chem_comp.name                                  3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SU4984 
_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                        335.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SU2 
_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        1AGW 
_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 
SU2 N1     N1    N 0 1 N N N 5.763  2.531 20.322 1.781  -0.131 4.053  N1     SU2 1  
SU2 C2     C2    C 0 1 N N N 6.434  2.994 21.427 1.223  -0.447 2.872  C2     SU2 2  
SU2 O2     O2    O 0 1 N N N 6.373  2.382 22.494 1.811  -0.676 1.836  O2     SU2 3  
SU2 C3     C3    C 0 1 N N R 7.095  4.165 21.131 -0.276 -0.462 3.078  C3     SU2 4  
SU2 C4     C4    C 0 1 Y N N 7.197  5.445 18.850 -1.561 0.039  5.338  C4     SU2 5  
SU2 C5     C5    C 0 1 Y N N 6.724  5.400 17.547 -1.409 0.375  6.672  C5     SU2 6  
SU2 C6     C6    C 0 1 Y N N 5.890  4.356 17.114 -0.142 0.558  7.195  C6     SU2 7  
SU2 C7     C7    C 0 1 Y N N 5.517  3.338 17.955 0.971  0.410  6.395  C7     SU2 8  
SU2 C8     C8    C 0 1 Y N N 5.988  3.383 19.272 0.826  0.072  5.051  C8     SU2 9  
SU2 C9     C9    C 0 1 Y N N 6.824  4.424 19.740 -0.454 -0.112 4.537  C9     SU2 10 
SU2 C10    C10   C 0 1 N N N 7.942  5.053 22.036 -0.949 0.585  2.189  C10    SU2 11 
SU2 "C1'"  "C1'" C 0 1 Y N N 8.750  4.616 23.254 -0.718 0.239  0.741  "C1'"  SU2 12 
SU2 "C2'"  "C2'" C 0 1 Y N N 9.710  5.470 23.781 -1.619 -0.569 0.073  "C2'"  SU2 13 
SU2 "C3'"  "C3'" C 0 1 Y N N 10.461 5.100 24.898 -1.410 -0.888 -1.254 "C3'"  SU2 14 
SU2 "C4'"  "C4'" C 0 1 Y N N 10.264 3.868 25.513 -0.293 -0.396 -1.918 "C4'"  SU2 15 
SU2 "C5'"  "C5'" C 0 1 Y N N 9.298  3.017 24.982 0.611  0.412  -1.242 "C5'"  SU2 16 
SU2 "C6'"  "C6'" C 0 1 Y N N 8.548  3.386 23.863 0.393  0.731  0.083  "C6'"  SU2 17 
SU2 "N1'"  N1*   N 0 1 N N N 12.493 2.711 29.152 0.321  0.008  -5.944 "N1'"  SU2 18 
SU2 C11    C11   C 0 1 N N N 13.263 2.277 30.281 0.479  0.748  -7.059 C11    SU2 19 
SU2 O3     O3    O 0 1 N N N 14.236 2.845 30.785 -0.487 1.059  -7.722 O3     SU2 20 
SU2 C2B    C2*   C 0 1 N N N 11.764 1.713 28.306 1.478  -0.381 -5.122 C2B    SU2 21 
SU2 C3B    C3*   C 0 1 N N N 10.669 2.264 27.421 1.165  -0.051 -3.659 C3B    SU2 22 
SU2 "N4'"  N4*   N 0 1 N N N 11.030 3.489 26.650 -0.079 -0.717 -3.260 "N4'"  SU2 23 
SU2 C5B    C5*   C 0 1 N N N 11.751 4.522 27.468 -1.170 -0.100 -4.021 C5B    SU2 24 
SU2 C6B    C6*   C 0 1 N N N 12.819 3.991 28.426 -1.013 -0.429 -5.505 C6B    SU2 25 
SU2 HN1    HN1   H 0 1 N N N 5.189  1.688 20.286 2.737  -0.054 4.197  HN1    SU2 26 
SU2 H3     H3    H 0 1 N N N 7.686  4.628 21.955 -0.680 -1.453 2.870  H3     SU2 27 
SU2 H4     H4    H 0 1 N N N 7.853  6.271 19.170 -2.548 -0.105 4.925  H4     SU2 28 
SU2 H5     H5    H 0 1 N N N 7.014  6.202 16.848 -2.278 0.492  7.303  H5     SU2 29 
SU2 H6     H6    H 0 1 N N N 5.514  4.334 16.077 -0.024 0.820  8.236  H6     SU2 30 
SU2 H7     H7    H 0 1 N N N 4.869  2.522 17.590 1.957  0.555  6.811  H7     SU2 31 
SU2 H101   1H10  H 0 0 N N N 8.657  5.584 21.365 -0.525 1.567  2.400  H101   SU2 32 
SU2 H102   2H10  H 0 0 N N N 7.266  5.867 22.389 -2.020 0.601  2.393  H102   SU2 33 
SU2 "H2'"  "H2'" H 0 1 N N N 9.877  6.452 23.307 -2.487 -0.951 0.589  "H2'"  SU2 34 
SU2 "H3'"  "H3'" H 0 1 N N N 11.220 5.790 25.300 -2.114 -1.520 -1.775 "H3'"  SU2 35 
SU2 "H5'"  "H5'" H 0 1 N N N 9.124  2.035 25.454 1.480  0.796  -1.755 "H5'"  SU2 36 
SU2 "H6'"  "H6'" H 0 1 N N N 7.787  2.698 23.455 1.095  1.363  0.608  "H6'"  SU2 37 
SU2 H11    H11   H 0 1 N N N 13.076 1.354 30.856 1.466  1.060  -7.365 H11    SU2 38 
SU2 "H2'1" 1H2*  H 0 0 N N N 12.492 1.136 27.690 1.658  -1.451 -5.226 "H2'1" SU2 39 
SU2 "H2'2" 2H2*  H 0 0 N N N 11.355 0.899 28.949 2.360  0.172  -5.443 "H2'2" SU2 40 
SU2 "H3'1" 1H3*  H 0 0 N N N 10.299 1.471 26.729 1.982  -0.398 -3.026 "H3'1" SU2 41 
SU2 "H3'2" 2H3*  H 0 0 N N N 9.746  2.446 28.020 1.053  1.026  -3.546 "H3'2" SU2 42 
SU2 "H5'1" 1H5*  H 0 0 N N N 12.194 5.294 26.797 -2.125 -0.484 -3.663 "H5'1" SU2 43 
SU2 "H5'2" 2H5*  H 0 0 N N N 11.014 5.143 28.028 -1.141 0.981  -3.886 "H5'2" SU2 44 
SU2 "H6'1" 1H6*  H 0 0 N N N 13.089 4.782 29.163 -1.779 0.091  -6.080 "H6'1" SU2 45 
SU2 "H6'2" 2H6*  H 0 0 N N N 13.787 3.879 27.884 -1.108 -1.504 -5.655 "H6'2" SU2 46 
# 
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 
SU2 N1    C2     SING N N 1  
SU2 N1    C8     SING N N 2  
SU2 N1    HN1    SING N N 3  
SU2 C2    O2     DOUB N N 4  
SU2 C2    C3     SING N N 5  
SU2 C3    C9     SING N N 6  
SU2 C3    C10    SING N N 7  
SU2 C3    H3     SING N N 8  
SU2 C4    C5     DOUB Y N 9  
SU2 C4    C9     SING Y N 10 
SU2 C4    H4     SING N N 11 
SU2 C5    C6     SING Y N 12 
SU2 C5    H5     SING N N 13 
SU2 C6    C7     DOUB Y N 14 
SU2 C6    H6     SING N N 15 
SU2 C7    C8     SING Y N 16 
SU2 C7    H7     SING N N 17 
SU2 C8    C9     DOUB Y N 18 
SU2 C10   "C1'"  SING N N 19 
SU2 C10   H101   SING N N 20 
SU2 C10   H102   SING N N 21 
SU2 "C1'" "C2'"  DOUB Y N 22 
SU2 "C1'" "C6'"  SING Y N 23 
SU2 "C2'" "C3'"  SING Y N 24 
SU2 "C2'" "H2'"  SING N N 25 
SU2 "C3'" "C4'"  DOUB Y N 26 
SU2 "C3'" "H3'"  SING N N 27 
SU2 "C4'" "C5'"  SING Y N 28 
SU2 "C4'" "N4'"  SING N N 29 
SU2 "C5'" "C6'"  DOUB Y N 30 
SU2 "C5'" "H5'"  SING N N 31 
SU2 "C6'" "H6'"  SING N N 32 
SU2 "N1'" C11    SING N N 33 
SU2 "N1'" C2B    SING N N 34 
SU2 "N1'" C6B    SING N N 35 
SU2 C11   O3     DOUB N N 36 
SU2 C11   H11    SING N N 37 
SU2 C2B   C3B    SING N N 38 
SU2 C2B   "H2'1" SING N N 39 
SU2 C2B   "H2'2" SING N N 40 
SU2 C3B   "N4'"  SING N N 41 
SU2 C3B   "H3'1" SING N N 42 
SU2 C3B   "H3'2" SING N N 43 
SU2 "N4'" C5B    SING N N 44 
SU2 C5B   C6B    SING N N 45 
SU2 C5B   "H5'1" SING N N 46 
SU2 C5B   "H5'2" SING N N 47 
SU2 C6B   "H6'1" SING N N 48 
SU2 C6B   "H6'2" SING N N 49 
# 
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 
SU2 SMILES           ACDLabs              10.04 O=C2Nc1ccccc1C2Cc3ccc(cc3)N4CCN(C=O)CC4                                                                                               
SU2 InChI            InChI                1.02b InChI=1/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/f/h21H 
SU2 InChIKey         InChI                1.02b AZGZGRJOCKSSHA-PKSOQXRJCK                                                                                                             
SU2 SMILES_CANONICAL CACTVS               3.341 O=CN1CCN(CC1)c2ccc(C[C@H]3C(=O)Nc4ccccc34)cc2                                                                                         
SU2 SMILES           CACTVS               3.341 O=CN1CCN(CC1)c2ccc(C[CH]3C(=O)Nc4ccccc34)cc2                                                                                          
SU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC4)C=O                                                                                         
SU2 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC4)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 
SU2 "SYSTEMATIC NAME" ACDLabs              10.04 4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde 
SU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-[(2-oxo-1,3-dihydroindol-3-yl)methyl]phenyl]piperazine-1-carbaldehyde          
# 
