data_POO
# 
_chem_comp.id                                    POO 
_chem_comp.name                                  "3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-06 
_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                        501.660 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POO 
_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        2BRL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
POO C28  C28  C 0 1 N N N 27.372 9.687  0.721  -2.011 1.400  5.595  C28  POO 1  
POO C29  C29  C 0 1 N N N 28.345 8.633  0.164  -0.890 1.618  6.616  C29  POO 2  
POO C30  C30  C 0 1 N N N 28.438 7.369  1.064  0.405  1.953  5.875  C30  POO 3  
POO N3   N3   N 0 1 N N N 27.100 6.840  1.467  0.784  0.834  5.007  N3   POO 4  
POO C31  C31  C 0 1 N N N 26.424 6.149  0.337  2.026  1.228  4.328  C31  POO 5  
POO C27  C27  C 0 1 N N N 26.169 7.868  2.010  -0.245 0.719  3.969  C27  POO 6  
POO C26  C26  C 0 1 N N R 26.850 9.244  2.098  -1.577 0.316  4.604  C26  POO 7  
POO C25  C25  C 0 1 N N N 25.873 10.257 2.700  -2.639 0.165  3.513  C25  POO 8  
POO N2   N2   N 0 1 N N N 26.129 10.141 4.143  -2.223 -0.871 2.566  N2   POO 9  
POO C24  C24  C 0 1 N N N 25.301 9.275  5.003  -2.608 -2.267 2.792  C24  POO 10 
POO C23  C23  C 0 1 N N N 27.186 10.817 4.684  -1.486 -0.542 1.487  C23  POO 11 
POO O3   O3   O 0 1 N N N 27.931 11.554 4.014  -1.167 0.612  1.300  O3   POO 12 
POO C22  C22  C 0 1 N N N 27.482 10.656 6.192  -1.057 -1.609 0.513  C22  POO 13 
POO N1   N1   N 0 1 Y N N 28.636 11.515 6.575  -0.273 -1.000 -0.563 N1   POO 14 
POO C1   C1   C 0 1 Y N N 29.880 11.410 6.077  1.096  -0.831 -0.563 C1   POO 15 
POO C6   C6   C 0 1 Y N N 30.476 10.518 5.177  2.088  -1.141 0.352  C6   POO 16 
POO C5   C5   C 0 1 Y N N 31.826 10.637 4.863  3.417  -0.837 0.060  C5   POO 17 
POO C8   C8   C 0 1 N N N 32.495 9.667  3.892  4.476  -1.165 1.031  C8   POO 18 
POO O2   O2   O 0 1 N N N 31.846 8.745  3.423  4.190  -1.700 2.084  O2   POO 19 
POO O1   O1   O 0 1 N N N 33.697 9.752  3.610  5.762  -0.873 0.751  O1   POO 20 
POO C4   C4   C 0 1 Y N N 32.582 11.640 5.477  3.751  -0.220 -1.154 C4   POO 21 
POO C3   C3   C 0 1 Y N N 31.979 12.527 6.368  2.782  0.088  -2.059 C3   POO 22 
POO C2   C2   C 0 1 Y N N 30.630 12.420 6.660  1.441  -0.210 -1.781 C2   POO 23 
POO C7   C7   C 0 1 Y N N 29.784 13.123 7.516  0.236  -0.020 -2.499 C7   POO 24 
POO C16  C16  C 0 1 N N N 30.207 14.320 8.406  0.104  0.609  -3.862 C16  POO 25 
POO C17  C17  C 0 1 N N N 30.891 15.413 7.610  0.633  2.043  -3.814 C17  POO 26 
POO C20  C20  C 0 1 N N N 31.472 16.496 8.537  0.500  2.683  -5.198 C20  POO 27 
POO C21  C21  C 0 1 N N N 32.597 15.917 9.389  1.310  1.874  -6.213 C21  POO 28 
POO C19  C19  C 0 1 N N N 31.918 14.873 10.305 0.781  0.439  -6.261 C19  POO 29 
POO C18  C18  C 0 1 N N N 31.205 13.782 9.477  0.914  -0.199 -4.878 C18  POO 30 
POO C9   C9   C 0 1 Y N N 28.526 12.559 7.420  -0.779 -0.510 -1.744 C9   POO 31 
POO C10  C10  C 0 1 Y N N 27.385 12.934 8.122  -2.207 -0.509 -2.126 C10  POO 32 
POO C11  C11  C 0 1 Y N N 27.430 13.104 9.525  -2.905 -1.712 -2.233 C11  POO 33 
POO C12  C12  C 0 1 Y N N 26.296 13.440 10.270 -4.238 -1.704 -2.590 C12  POO 34 
POO C13  C13  C 0 1 Y N N 25.071 13.559 9.624  -4.882 -0.506 -2.842 C13  POO 35 
POO C14  C14  C 0 1 Y N N 25.018 13.379 8.225  -4.196 0.690  -2.738 C14  POO 36 
POO C15  C15  C 0 1 Y N N 26.166 13.054 7.498  -2.864 0.696  -2.377 C15  POO 37 
POO H281 1H28 H 0 0 N N N 26.542 9.907  0.010  -2.917 1.082  6.110  H281 POO 38 
POO H282 2H28 H 0 0 N N N 27.830 10.703 0.755  -2.202 2.330  5.058  H282 POO 39 
POO H291 1H29 H 0 0 N N N 29.354 9.073  -0.013 -0.750 0.710  7.202  H291 POO 40 
POO H292 2H29 H 0 0 N N N 28.082 8.359  -0.884 -1.155 2.443  7.277  H292 POO 41 
POO H301 1H30 H 0 0 N N N 29.075 7.563  1.958  1.200  2.135  6.600  H301 POO 42 
POO H302 2H30 H 0 0 N N N 29.049 6.575  0.574  0.257  2.848  5.270  H302 POO 43 
POO H311 1H31 H 0 0 N N N 25.426 5.754  0.638  2.829  1.315  5.060  H311 POO 44 
POO H312 2H31 H 0 0 N N N 27.067 5.346  -0.094 2.290  0.474  3.587  H312 POO 45 
POO H313 3H31 H 0 0 N N N 26.349 6.809  -0.558 1.880  2.188  3.833  H313 POO 46 
POO H271 1H27 H 0 0 N N N 25.223 7.916  1.422  -0.359 1.678  3.464  H271 POO 47 
POO H272 2H27 H 0 0 N N N 25.744 7.557  2.993  0.054  -0.037 3.243  H272 POO 48 
POO H26  H26  H 0 1 N N N 27.723 9.154  2.786  -1.458 -0.631 5.130  H26  POO 49 
POO H251 1H25 H 0 0 N N N 24.808 10.112 2.402  -3.589 -0.117 3.968  H251 POO 50 
POO H252 2H25 H 0 0 N N N 25.963 11.291 2.292  -2.756 1.112  2.986  H252 POO 51 
POO H241 1H24 H 0 0 N N N 25.495 9.187  6.097  -2.210 -2.888 1.989  H241 POO 52 
POO H242 2H24 H 0 0 N N N 25.311 8.248  4.569  -2.205 -2.605 3.747  H242 POO 53 
POO H243 3H24 H 0 0 N N N 24.235 9.573  4.866  -3.695 -2.346 2.808  H243 POO 54 
POO H221 1H22 H 0 0 N N N 27.641 9.590  6.476  -0.450 -2.351 1.031  H221 POO 55 
POO H222 2H22 H 0 0 N N N 26.583 10.858 6.819  -1.939 -2.092 0.092  H222 POO 56 
POO H6   H6   H 0 1 N N N 29.873 9.718  4.715  1.833  -1.616 1.288  H6   POO 57 
POO H1   H1   H 0 1 N N N 34.113 9.149  3.006  6.456  -1.088 1.389  H1   POO 58 
POO H4   H4   H 0 1 N N N 33.659 11.730 5.256  4.783  0.011  -1.373 H4   POO 59 
POO H3   H3   H 0 1 N N N 32.581 13.319 6.844  3.047  0.563  -2.992 H3   POO 60 
POO H16  H16  H 0 1 N N N 29.308 14.739 8.915  -0.944 0.618  -4.159 H16  POO 61 
POO H171 1H17 H 0 0 N N N 30.208 15.851 6.845  0.056  2.619  -3.091 H171 POO 62 
POO H172 2H17 H 0 0 N N N 31.669 14.998 6.927  1.682  2.034  -3.518 H172 POO 63 
POO H201 1H20 H 0 0 N N N 30.683 16.976 9.161  -0.548 2.692  -5.494 H201 POO 64 
POO H202 2H20 H 0 0 N N N 31.803 17.396 7.968  0.877  3.705  -5.164 H202 POO 65 
POO H211 1H21 H 0 0 N N N 33.184 16.687 9.942  1.215  2.329  -7.199 H211 POO 66 
POO H212 2H21 H 0 0 N N N 33.447 15.508 8.794  2.359  1.865  -5.917 H212 POO 67 
POO H191 1H19 H 0 0 N N N 32.642 14.431 11.029 -0.267 0.448  -6.558 H191 POO 68 
POO H192 2H19 H 0 0 N N N 31.223 15.356 11.031 1.358  -0.136 -6.985 H192 POO 69 
POO H181 1H18 H 0 0 N N N 31.954 13.107 9.002  1.963  -0.208 -4.581 H181 POO 70 
POO H182 2H18 H 0 0 N N N 30.693 13.058 10.153 0.537  -1.221 -4.912 H182 POO 71 
POO H11  H11  H 0 1 N N N 28.391 12.967 10.049 -2.404 -2.648 -2.037 H11  POO 72 
POO H12  H12  H 0 1 N N N 26.372 13.609 11.357 -4.779 -2.635 -2.673 H12  POO 73 
POO H13  H13  H 0 1 N N N 24.156 13.790 10.195 -5.925 -0.505 -3.122 H13  POO 74 
POO H14  H14  H 0 1 N N N 24.056 13.497 7.698  -4.705 1.622  -2.936 H14  POO 75 
POO H15  H15  H 0 1 N N N 26.093 12.892 6.409  -2.330 1.631  -2.296 H15  POO 76 
# 
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 
POO C28 C29  SING N N 1  
POO C28 C26  SING N N 2  
POO C28 H281 SING N N 3  
POO C28 H282 SING N N 4  
POO C29 C30  SING N N 5  
POO C29 H291 SING N N 6  
POO C29 H292 SING N N 7  
POO C30 N3   SING N N 8  
POO C30 H301 SING N N 9  
POO C30 H302 SING N N 10 
POO N3  C31  SING N N 11 
POO N3  C27  SING N N 12 
POO C31 H311 SING N N 13 
POO C31 H312 SING N N 14 
POO C31 H313 SING N N 15 
POO C27 C26  SING N N 16 
POO C27 H271 SING N N 17 
POO C27 H272 SING N N 18 
POO C26 C25  SING N N 19 
POO C26 H26  SING N N 20 
POO C25 N2   SING N N 21 
POO C25 H251 SING N N 22 
POO C25 H252 SING N N 23 
POO N2  C24  SING N N 24 
POO N2  C23  SING N N 25 
POO C24 H241 SING N N 26 
POO C24 H242 SING N N 27 
POO C24 H243 SING N N 28 
POO C23 O3   DOUB N N 29 
POO C23 C22  SING N N 30 
POO C22 N1   SING N N 31 
POO C22 H221 SING N N 32 
POO C22 H222 SING N N 33 
POO N1  C1   SING Y N 34 
POO N1  C9   SING Y N 35 
POO C1  C6   DOUB Y N 36 
POO C1  C2   SING Y N 37 
POO C6  C5   SING Y N 38 
POO C6  H6   SING N N 39 
POO C5  C8   SING N N 40 
POO C5  C4   DOUB Y N 41 
POO C8  O2   DOUB N N 42 
POO C8  O1   SING N N 43 
POO O1  H1   SING N N 44 
POO C4  C3   SING Y N 45 
POO C4  H4   SING N N 46 
POO C3  C2   DOUB Y N 47 
POO C3  H3   SING N N 48 
POO C2  C7   SING Y N 49 
POO C7  C16  SING N N 50 
POO C7  C9   DOUB Y N 51 
POO C16 C17  SING N N 52 
POO C16 C18  SING N N 53 
POO C16 H16  SING N N 54 
POO C17 C20  SING N N 55 
POO C17 H171 SING N N 56 
POO C17 H172 SING N N 57 
POO C20 C21  SING N N 58 
POO C20 H201 SING N N 59 
POO C20 H202 SING N N 60 
POO C21 C19  SING N N 61 
POO C21 H211 SING N N 62 
POO C21 H212 SING N N 63 
POO C19 C18  SING N N 64 
POO C19 H191 SING N N 65 
POO C19 H192 SING N N 66 
POO C18 H181 SING N N 67 
POO C18 H182 SING N N 68 
POO C9  C10  SING N N 69 
POO C10 C11  DOUB Y N 70 
POO C10 C15  SING Y N 71 
POO C11 C12  SING Y N 72 
POO C11 H11  SING N N 73 
POO C12 C13  DOUB Y N 74 
POO C12 H12  SING N N 75 
POO C13 C14  SING Y N 76 
POO C13 H13  SING N N 77 
POO C14 C15  DOUB Y N 78 
POO C14 H14  SING N N 79 
POO C15 H15  SING N N 80 
# 
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 
POO SMILES           ACDLabs              10.04 O=C(O)c1ccc3c(c1)n(c(c2ccccc2)c3C4CCCCC4)CC(=O)N(CC5CCCN(C)C5)C 
POO InChI            InChI                1.02b 
InChI=1/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)/t22-/m1/s1/f/h36H 
POO InChIKey         InChI                1.02b AWVLDLUQVKNAMT-ZUJCTXOADJ 
POO SMILES_CANONICAL CACTVS               3.341 CN1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O 
POO SMILES           CACTVS               3.341 CN1CCC[CH](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O 
POO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@]1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(c2c4ccccc4)C5CCCCC5)C(=O)O 
POO SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCCC(C1)CN(C)C(=O)Cn2c3cc(ccc3c(c2c4ccccc4)C5CCCCC5)C(=O)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 
POO "SYSTEMATIC NAME" ACDLabs              10.04 "3-cyclohexyl-1-[2-(methyl{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid"   
POO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-cyclohexyl-1-[2-[methyl-[[(1S,3R)-1-methylpiperidin-3-yl]methyl]amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid" 
# 
