data_2PX
# 
_chem_comp.id                                    2PX 
_chem_comp.name                                  "N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-25 
_chem_comp.pdbx_modified_date                    2014-03-07 
_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                        429.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2PX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4NYI 
_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 
2PX O01 O01 O 0 1 N N N 40.873 28.472 19.112 -2.014 -2.970 -1.303 O01 2PX 1  
2PX C02 C02 C 0 1 N N N 40.484 28.782 20.240 -1.697 -1.814 -1.116 C02 2PX 2  
2PX C03 C03 C 0 1 N N S 41.367 29.560 21.178 -2.757 -0.746 -1.032 C03 2PX 3  
2PX C04 C04 C 0 1 N N N 41.361 30.993 20.770 -3.030 -0.414 0.436  C04 2PX 4  
2PX C05 C05 C 0 1 Y N N 40.224 31.670 21.502 -3.999 0.738  0.518  C05 2PX 5  
2PX C06 C06 C 0 1 Y N N 40.026 31.676 22.869 -3.687 2.037  0.651  C06 2PX 6  
2PX N07 N07 N 0 1 Y N N 38.902 32.378 23.136 -4.828 2.790  0.690  N07 2PX 7  
2PX C08 C08 C 0 1 Y N N 38.349 32.833 21.969 -5.932 1.973  0.580  C08 2PX 8  
2PX C09 C09 C 0 1 Y N N 39.176 32.392 20.920 -5.461 0.653  0.462  C09 2PX 9  
2PX C10 C10 C 0 1 Y N N 38.852 32.717 19.611 -6.367 -0.401 0.328  C10 2PX 10 
2PX C11 C11 C 0 1 Y N N 37.689 33.470 19.415 -7.708 -0.143 0.308  C11 2PX 11 
2PX C12 C12 C 0 1 Y N N 36.887 33.894 20.469 -8.178 1.158  0.421  C12 2PX 12 
2PX C13 C13 C 0 1 Y N N 37.192 33.588 21.786 -7.302 2.212  0.562  C13 2PX 13 
2PX N14 N14 N 0 1 N N N 42.696 29.025 21.169 -3.992 -1.232 -1.662 N14 2PX 14 
2PX N15 N15 N 0 1 N N N 39.159 28.423 20.736 -0.397 -1.485 -0.978 N15 2PX 15 
2PX C16 C16 C 0 1 N N N 38.185 27.672 19.940 0.633  -2.524 -1.054 C16 2PX 16 
2PX C17 C17 C 0 1 N N N 37.670 28.562 18.893 0.810  -3.171 0.323  C17 2PX 17 
2PX C18 C18 C 0 1 N N N 37.057 29.786 19.471 1.289  -2.113 1.320  C18 2PX 18 
2PX C19 C19 C 0 1 N N N 37.128 27.260 20.880 1.960  -1.897 -1.490 C19 2PX 19 
2PX C20 C20 C 0 1 N N N 36.374 28.410 21.461 2.406  -0.877 -0.440 C20 2PX 20 
2PX N21 N21 N 0 1 N N N 36.063 29.467 20.504 2.562  -1.544 0.859  N21 2PX 21 
2PX C22 C22 C 0 1 N N N 35.082 30.524 20.744 3.121  -0.625 1.859  C22 2PX 22 
2PX C23 C23 C 0 1 Y N N 34.002 30.209 21.766 4.528  -0.254 1.469  C23 2PX 23 
2PX C24 C24 C 0 1 Y N N 32.721 29.798 21.497 5.659  -0.782 1.964  C24 2PX 24 
2PX N25 N25 N 0 1 Y N N 32.061 29.641 22.681 6.745  -0.197 1.371  N25 2PX 25 
2PX C26 C26 C 0 1 Y N N 32.888 29.960 23.735 6.328  0.744  0.457  C26 2PX 26 
2PX C27 C27 C 0 1 Y N N 34.114 30.326 23.163 4.922  0.746  0.474  C27 2PX 27 
2PX C28 C28 C 0 1 Y N N 35.161 30.702 24.015 4.216  1.609  -0.366 C28 2PX 28 
2PX C29 C29 C 0 1 Y N N 34.959 30.702 25.404 4.896  2.446  -1.205 C29 2PX 29 
2PX C30 C30 C 0 1 N N N 36.083 31.110 26.259 4.133  3.378  -2.111 C30 2PX 30 
2PX C31 C31 C 0 1 Y N N 33.717 30.324 25.942 6.284  2.447  -1.228 C31 2PX 31 
2PX C32 C32 C 0 1 Y N N 32.654 29.948 25.129 7.000  1.609  -0.402 C32 2PX 32 
2PX H1  H1  H 0 1 N N N 40.949 29.482 22.193 -2.413 0.149  -1.549 H1  2PX 33 
2PX H2  H2  H 0 1 N N N 42.317 31.465 21.042 -3.458 -1.284 0.933  H2  2PX 34 
2PX H3  H3  H 0 1 N N N 41.209 31.073 19.684 -2.096 -0.138 0.926  H3  2PX 35 
2PX H4  H4  H 0 1 N N N 40.662 31.200 23.601 -2.683 2.429  0.719  H4  2PX 36 
2PX H5  H5  H 0 1 N N N 38.530 32.541 24.050 -4.857 3.755  0.781  H5  2PX 37 
2PX H6  H6  H 0 1 N N N 39.469 32.403 18.782 -6.009 -1.416 0.240  H6  2PX 38 
2PX H7  H7  H 0 1 N N N 37.403 33.732 18.407 -8.409 -0.959 0.205  H7  2PX 39 
2PX H8  H8  H 0 1 N N N 36.003 34.477 20.256 -9.242 1.346  0.403  H8  2PX 40 
2PX H9  H9  H 0 1 N N N 36.576 33.912 22.612 -7.677 3.221  0.649  H9  2PX 41 
2PX H10 H10 H 0 1 N N N 43.272 29.550 21.796 -4.332 -2.062 -1.199 H10 2PX 42 
2PX H11 H11 H 0 1 N N N 42.672 28.069 21.461 -4.699 -0.512 -1.676 H11 2PX 43 
2PX H13 H13 H 0 1 N N N 38.904 28.703 21.662 -0.144 -0.561 -0.829 H13 2PX 44 
2PX H14 H14 H 0 1 N N N 38.660 26.788 19.490 0.333  -3.282 -1.778 H14 2PX 45 
2PX H15 H15 H 0 1 N N N 36.910 28.023 18.308 -0.143 -3.581 0.657  H15 2PX 46 
2PX H16 H16 H 0 1 N N N 38.500 28.855 18.233 1.549  -3.970 0.257  H16 2PX 47 
2PX H17 H17 H 0 1 N N N 37.850 30.403 19.919 0.543  -1.321 1.395  H17 2PX 48 
2PX H18 H18 H 0 1 N N N 36.564 30.351 18.666 1.429  -2.573 2.298  H18 2PX 49 
2PX H19 H19 H 0 1 N N N 36.418 26.612 20.345 2.717  -2.676 -1.584 H19 2PX 50 
2PX H20 H20 H 0 1 N N N 37.592 26.696 21.702 1.830  -1.399 -2.450 H20 2PX 51 
2PX H21 H21 H 0 1 N N N 36.978 28.845 22.271 3.358  -0.439 -0.740 H21 2PX 52 
2PX H22 H22 H 0 1 N N N 35.428 28.029 21.874 1.655  -0.091 -0.356 H22 2PX 53 
2PX H24 H24 H 0 1 N N N 35.625 31.415 21.092 2.508  0.275  1.908  H24 2PX 54 
2PX H25 H25 H 0 1 N N N 34.586 30.747 19.788 3.130  -1.112 2.834  H25 2PX 55 
2PX H26 H26 H 0 1 N N N 32.305 29.628 20.515 5.705  -1.553 2.719  H26 2PX 56 
2PX H27 H27 H 0 1 N N N 31.112 29.338 22.771 7.670  -0.414 1.566  H27 2PX 57 
2PX H28 H28 H 0 1 N N N 36.118 30.990 23.605 3.136  1.614  -0.354 H28 2PX 58 
2PX H29 H29 H 0 1 N N N 36.042 32.197 26.425 3.961  4.324  -1.599 H29 2PX 59 
2PX H30 H30 H 0 1 N N N 36.016 30.589 27.225 4.710  3.555  -3.019 H30 2PX 60 
2PX H31 H31 H 0 1 N N N 37.032 30.850 25.767 3.175  2.927  -2.372 H31 2PX 61 
2PX H32 H32 H 0 1 N N N 33.585 30.326 27.014 6.807  3.114  -1.896 H32 2PX 62 
2PX H33 H33 H 0 1 N N N 31.698 29.661 25.541 8.080  1.615  -0.428 H33 2PX 63 
# 
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 
2PX C17 C18 SING N N 1  
2PX C17 C16 SING N N 2  
2PX O01 C02 DOUB N N 3  
2PX C11 C10 DOUB Y N 4  
2PX C11 C12 SING Y N 5  
2PX C18 N21 SING N N 6  
2PX C10 C09 SING Y N 7  
2PX C16 N15 SING N N 8  
2PX C16 C19 SING N N 9  
2PX C02 N15 SING N N 10 
2PX C02 C03 SING N N 11 
2PX C12 C13 DOUB Y N 12 
2PX N21 C22 SING N N 13 
2PX N21 C20 SING N N 14 
2PX C22 C23 SING N N 15 
2PX C04 C03 SING N N 16 
2PX C04 C05 SING N N 17 
2PX C19 C20 SING N N 18 
2PX C09 C05 SING Y N 19 
2PX C09 C08 DOUB Y N 20 
2PX N14 C03 SING N N 21 
2PX C24 C23 DOUB Y N 22 
2PX C24 N25 SING Y N 23 
2PX C05 C06 DOUB Y N 24 
2PX C23 C27 SING Y N 25 
2PX C13 C08 SING Y N 26 
2PX C08 N07 SING Y N 27 
2PX N25 C26 SING Y N 28 
2PX C06 N07 SING Y N 29 
2PX C27 C26 DOUB Y N 30 
2PX C27 C28 SING Y N 31 
2PX C26 C32 SING Y N 32 
2PX C28 C29 DOUB Y N 33 
2PX C32 C31 DOUB Y N 34 
2PX C29 C31 SING Y N 35 
2PX C29 C30 SING N N 36 
2PX C03 H1  SING N N 37 
2PX C04 H2  SING N N 38 
2PX C04 H3  SING N N 39 
2PX C06 H4  SING N N 40 
2PX N07 H5  SING N N 41 
2PX C10 H6  SING N N 42 
2PX C11 H7  SING N N 43 
2PX C12 H8  SING N N 44 
2PX C13 H9  SING N N 45 
2PX N14 H10 SING N N 46 
2PX N14 H11 SING N N 47 
2PX N15 H13 SING N N 48 
2PX C16 H14 SING N N 49 
2PX C17 H15 SING N N 50 
2PX C17 H16 SING N N 51 
2PX C18 H17 SING N N 52 
2PX C18 H18 SING N N 53 
2PX C19 H19 SING N N 54 
2PX C19 H20 SING N N 55 
2PX C20 H21 SING N N 56 
2PX C20 H22 SING N N 57 
2PX C22 H24 SING N N 58 
2PX C22 H25 SING N N 59 
2PX C24 H26 SING N N 60 
2PX N25 H27 SING N N 61 
2PX C28 H28 SING N N 62 
2PX C30 H29 SING N N 63 
2PX C30 H30 SING N N 64 
2PX C30 H31 SING N N 65 
2PX C31 H32 SING N N 66 
2PX C32 H33 SING N N 67 
# 
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 
2PX SMILES           ACDLabs              12.01 "O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3)C(N)Cc5c4ccccc4nc5"                                                                                                                                           
2PX InChI            InChI                1.03  "InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1" 
2PX InChIKey         InChI                1.03  HAGXHOXTZOWANA-QHCPKHFHSA-N                                                                                                                                                                     
2PX SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1"                                                                                                                                
2PX SMILES           CACTVS               3.385 "Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[CH](N)Cc4c[nH]c5ccccc45)c2c1"                                                                                                                                  
2PX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)N"                                                                                                                               
2PX SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)C(Cc4c[nH]c5c4cccc5)N"                                                                                                                                   
# 
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 
2PX "SYSTEMATIC NAME" ACDLabs              12.01 "N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide"                          
2PX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2PX "Create component" 2013-12-25 RCSB 
2PX "Initial release"  2014-03-12 RCSB 
# 
