data_SC5
# 
_chem_comp.id                                    SC5 
_chem_comp.name                                  2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SC45647 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-21 
_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                        330.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SC5 
_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        1YNK 
_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 
SC5 C1   C1   C 0 1 Y N N -38.996 -66.766 45.495 5.849  -2.482 -0.229 C1   SC5 1  
SC5 C2   C2   C 0 1 Y N N -39.433 -68.091 45.241 5.323  -1.701 -1.241 C2   SC5 2  
SC5 C3   C3   C 0 1 Y N N -38.774 -69.171 45.863 4.251  -0.867 -0.984 C3   SC5 3  
SC5 C4   C4   C 0 1 Y N N -37.680 -68.937 46.771 3.710  -0.807 0.287  C4   SC5 4  
SC5 C5   C5   C 0 1 Y N N -37.244 -67.599 46.994 4.236  -1.589 1.299  C5   SC5 5  
SC5 C6   C6   C 0 1 Y N N -37.895 -66.525 46.351 5.305  -2.426 1.041  C6   SC5 6  
SC5 C7   C7   C 0 1 N N N -37.913 -70.965 48.322 3.052  1.535  0.764  C7   SC5 7  
SC5 C8   C8   C 0 1 N N R -36.970 -70.145 47.418 2.544  0.105  0.568  C8   SC5 8  
SC5 C9   C9   C 0 1 N N N -36.202 -72.509 43.871 -0.066 2.350  -0.754 C9   SC5 9  
SC5 C10  C10  C 0 1 N N N -35.693 -73.030 42.547 -0.471 3.775  -0.369 C10  SC5 10 
SC5 O1   O1   O 0 1 N N N -35.993 -74.134 42.079 -1.757 3.753  0.253  O1   SC5 11 
SC5 O2   O2   O 0 1 N N N -34.857 -72.151 41.943 0.490  4.312  0.543  O2   SC5 12 
SC5 N1   N1   N 0 1 N N N -34.102 -71.083 46.665 -0.722 -0.239 -1.020 N1   SC5 13 
SC5 C11  C11  C 0 1 N N R -35.147 -71.398 45.966 0.256  0.141  0.002  C11  SC5 14 
SC5 N2   N2   N 0 1 N N N -35.044 -72.126 44.729 -0.013 1.513  0.452  N2   SC5 15 
SC5 N3   N3   N 0 1 N N N -36.466 -71.003 46.357 1.610  0.069  -0.565 N3   SC5 16 
SC5 C12  C12  C 0 1 N N N -31.312 -66.449 48.507 -6.021 -1.584 0.488  C12  SC5 17 
SC5 N4   N4   N 0 1 N N N -30.726 -65.512 48.859 -6.108 -3.031 0.729  N4   SC5 18 
SC5 C13  C13  C 0 1 Y N N -33.035 -67.478 47.092 -3.684 -0.889 1.055  C13  SC5 19 
SC5 C14  C14  C 0 1 Y N N -33.719 -68.634 46.634 -2.392 -0.565 0.692  C14  SC5 20 
SC5 C15  C15  C 0 1 Y N N -33.393 -69.927 47.152 -2.027 -0.570 -0.649 C15  SC5 21 
SC5 C16  C16  C 0 1 Y N N -32.373 -70.024 48.162 -2.962 -0.910 -1.618 C16  SC5 22 
SC5 C17  C17  C 0 1 Y N N -31.692 -68.868 48.616 -4.252 -1.237 -1.247 C17  SC5 23 
SC5 C18  C18  C 0 1 Y N N -32.015 -67.591 48.080 -4.613 -1.226 0.088  C18  SC5 24 
SC5 H1   H1   H 0 1 N N N -39.516 -65.915 45.022 6.685  -3.135 -0.430 H1   SC5 25 
SC5 H2   H2   H 0 1 N N N -40.281 -68.280 44.562 5.748  -1.744 -2.233 H2   SC5 26 
SC5 H3   H3   H 0 1 N N N -39.113 -70.196 45.639 3.839  -0.257 -1.775 H3   SC5 27 
SC5 H5   H5   H 0 1 N N N -36.396 -67.393 47.669 3.811  -1.545 2.291  H5   SC5 28 
SC5 H6   H6   H 0 1 N N N -37.542 -65.493 46.518 5.716  -3.036 1.832  H6   SC5 29 
SC5 H71  1H7  H 0 1 N N N -37.400 -71.837 48.789 3.749  1.562  1.601  H71  SC5 30 
SC5 H72  2H7  H 0 1 N N N -38.392 -70.319 49.094 3.558  1.869  -0.142 H72  SC5 31 
SC5 H73  3H7  H 0 1 N N N -38.825 -71.284 47.766 2.209  2.195  0.972  H73  SC5 32 
SC5 H8   H8   H 0 1 N N N -36.143 -69.758 48.059 2.033  -0.226 1.472  H8   SC5 33 
SC5 H91  1H9  H 0 1 N N N -36.928 -71.672 43.744 0.915  2.367  -1.228 H91  SC5 34 
SC5 H92  2H9  H 0 1 N N N -36.881 -73.234 44.377 -0.799 1.940  -1.449 H92  SC5 35 
SC5 H10  H10  H 0 1 N N N -36.043 -73.970 42.060 -0.510 4.396  -1.263 H10  SC5 36 
SC5 HO1  HO1  H 0 1 N N N -35.673 -74.461 41.246 -1.974 4.668  0.479  HO1  SC5 37 
SC5 HO2  HO2  H 0 1 N N N -34.537 -72.478 41.110 0.493  3.735  1.318  HO2  SC5 38 
SC5 HN1  HN1  H 0 1 N N N -33.364 -71.583 46.169 -0.464 -0.261 -1.955 HN1  SC5 39 
SC5 H11  H11  H 0 1 N N N -34.404 -71.620 46.767 0.180  -0.541 0.849  H11  SC5 40 
SC5 HN2  HN2  H 0 1 N N N -34.394 -71.609 44.135 -0.943 1.512  0.845  HN2  SC5 41 
SC5 HN3  HN3  H 0 1 N N N -36.870 -70.610 45.506 1.752  0.921  -1.086 HN3  SC5 42 
SC5 H121 1H12 H 0 0 N N N -32.013 -66.335 49.366 -6.287 -1.048 1.399  H121 SC5 43 
SC5 H122 2H12 H 0 0 N N N -31.701 -65.879 47.631 -6.708 -1.306 -0.311 H122 SC5 44 
SC5 HN41 1HN4 H 0 0 N N N -30.216 -64.684 49.168 -5.539 -3.225 1.539  HN41 SC5 45 
SC5 HN42 2HN4 H 0 0 N N N -30.084 -65.615 48.073 -7.063 -3.223 0.993  HN42 SC5 46 
SC5 H13  H13  H 0 1 N N N -33.296 -66.489 46.679 -3.970 -0.881 2.097  H13  SC5 47 
SC5 H14  H14  H 0 1 N N N -34.508 -68.526 45.871 -1.667 -0.302 1.448  H14  SC5 48 
SC5 H16  H16  H 0 1 N N N -32.108 -71.002 48.596 -2.681 -0.917 -2.661 H16  SC5 49 
SC5 H17  H17  H 0 1 N N N -30.909 -68.962 49.387 -4.979 -1.500 -2.001 H17  SC5 50 
# 
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 
SC5 C1  C2   SING Y N 1  
SC5 C1  C6   DOUB Y N 2  
SC5 C1  H1   SING N N 3  
SC5 C2  C3   DOUB Y N 4  
SC5 C2  H2   SING N N 5  
SC5 C3  C4   SING Y N 6  
SC5 C3  H3   SING N N 7  
SC5 C4  C5   DOUB Y N 8  
SC5 C4  C8   SING N N 9  
SC5 C5  C6   SING Y N 10 
SC5 C5  H5   SING N N 11 
SC5 C6  H6   SING N N 12 
SC5 C7  C8   SING N N 13 
SC5 C7  H71  SING N N 14 
SC5 C7  H72  SING N N 15 
SC5 C7  H73  SING N N 16 
SC5 C8  N3   SING N N 17 
SC5 C8  H8   SING N N 18 
SC5 C9  C10  SING N N 19 
SC5 C9  N2   SING N N 20 
SC5 C9  H91  SING N N 21 
SC5 C9  H92  SING N N 22 
SC5 C10 O1   SING N N 23 
SC5 C10 O2   SING N N 24 
SC5 C10 H10  SING N N 25 
SC5 O1  HO1  SING N N 26 
SC5 O2  HO2  SING N N 27 
SC5 N1  C11  SING N N 28 
SC5 N1  C15  SING N N 29 
SC5 N1  HN1  SING N N 30 
SC5 C11 N2   SING N N 31 
SC5 C11 N3   SING N N 32 
SC5 C11 H11  SING N N 33 
SC5 N2  HN2  SING N N 34 
SC5 N3  HN3  SING N N 35 
SC5 C12 N4   SING N N 36 
SC5 C12 C18  SING N N 37 
SC5 C12 H121 SING N N 38 
SC5 C12 H122 SING N N 39 
SC5 N4  HN41 SING N N 40 
SC5 N4  HN42 SING N N 41 
SC5 C13 C14  DOUB Y N 42 
SC5 C13 C18  SING Y N 43 
SC5 C13 H13  SING N N 44 
SC5 C14 C15  SING Y N 45 
SC5 C14 H14  SING N N 46 
SC5 C15 C16  DOUB Y N 47 
SC5 C16 C17  SING Y N 48 
SC5 C16 H16  SING N N 49 
SC5 C17 C18  DOUB Y N 50 
SC5 C17 H17  SING N N 51 
# 
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 
SC5 SMILES           ACDLabs              10.04 OC(O)CNC(Nc1ccc(cc1)CN)NC(c2ccccc2)C                                                                                                         
SC5 InChI            InChI                1.02b InChI=1/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1 
SC5 InChIKey         InChI                1.02b LPSXGZAUAOMRNU-FZKQIMNGBT                                                                                                                    
SC5 SMILES_CANONICAL CACTVS               3.341 C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2                                                                                               
SC5 SMILES           CACTVS               3.341 C[CH](N[CH](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2                                                                                                   
SC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN                                                                                                     
SC5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)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 
SC5 "SYSTEMATIC NAME" ACDLabs              10.04 2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol 
SC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[[[4-(aminomethyl)phenyl]amino]-[[(1R)-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol    
# 
