data_RND # _chem_comp.id RND _chem_comp.name "N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 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 415.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RND _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 4NYM _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 RND C01 C01 C 0 1 Y N N 35.710 30.014 24.701 -6.444 0.171 -0.631 C01 RND 1 RND C02 C02 C 0 1 Y N N 35.641 30.062 26.141 -7.722 0.203 -0.149 C02 RND 2 RND C03 C03 C 0 1 Y N N 34.450 29.829 26.816 -8.154 -0.744 0.770 C03 RND 3 RND C04 C04 C 0 1 Y N N 33.316 29.536 26.078 -7.302 -1.732 1.212 C04 RND 4 RND C05 C05 C 0 1 Y N N 33.387 29.482 24.607 -5.996 -1.784 0.735 C05 RND 5 RND C06 C06 C 0 1 Y N N 34.554 29.717 23.945 -5.566 -0.825 -0.200 C06 RND 6 RND N07 N07 N 0 1 Y N N 32.405 29.211 23.647 -4.932 -2.623 0.976 N07 RND 7 RND C08 C08 C 0 1 Y N N 34.280 29.582 22.516 -4.168 -1.148 -0.497 C08 RND 8 RND C09 C09 C 0 1 Y N N 32.921 29.269 22.425 -3.851 -2.228 0.235 C09 RND 9 RND C10 C10 C 0 1 N N N 35.202 29.739 21.346 -3.260 -0.410 -1.446 C10 RND 10 RND N11 N11 N 0 1 N N N 36.200 28.636 21.294 -2.738 0.794 -0.787 N11 RND 11 RND C12 C12 C 0 1 N N N 37.170 27.959 22.201 -2.043 1.661 -1.747 C12 RND 12 RND C13 C13 C 0 1 N N N 37.837 26.778 21.604 -1.641 2.968 -1.060 C13 RND 13 RND C14 C14 C 0 1 N N N 38.426 27.140 20.317 -0.727 2.654 0.127 C14 RND 14 RND C15 C15 C 0 1 N N N 37.374 27.646 19.427 -1.457 1.712 1.089 C15 RND 15 RND C16 C16 C 0 1 N N N 36.767 28.901 19.984 -1.863 0.441 0.339 C16 RND 16 RND N17 N17 N 0 1 N N N 39.423 28.233 20.458 0.498 2.010 -0.354 N17 RND 17 RND C18 C18 C 0 1 N N N 40.824 28.032 20.831 1.631 2.091 0.370 C18 RND 18 RND C19 C19 C 0 1 N N S 41.769 29.186 20.931 2.891 1.429 -0.125 C19 RND 19 RND O20 O20 O 0 1 N N N 41.262 26.928 21.052 1.638 2.697 1.421 O20 RND 20 RND C21 C21 C 0 1 N N N 41.679 29.955 22.264 2.840 -0.067 0.193 C21 RND 21 RND N22 N22 N 0 1 N N N 41.599 30.068 19.845 4.055 2.031 0.539 N22 RND 22 RND C23 C23 C 0 1 Y N N 40.471 30.725 22.742 4.040 -0.750 -0.409 C23 RND 23 RND N24 N24 N 0 1 Y N N 38.918 31.536 24.183 5.349 -1.870 -1.809 N24 RND 24 RND C25 C25 C 0 1 Y N N 40.023 30.735 24.066 4.094 -1.368 -1.600 C25 RND 25 RND C26 C26 C 0 1 Y N N 39.552 31.602 22.020 5.372 -0.861 0.191 C26 RND 26 RND C27 C27 C 0 1 Y N N 38.617 32.066 22.960 6.156 -1.577 -0.732 C27 RND 27 RND C28 C28 C 0 1 Y N N 37.536 32.969 22.571 7.488 -1.843 -0.433 C28 RND 28 RND C29 C29 C 0 1 Y N N 37.447 33.363 21.261 8.023 -1.403 0.757 C29 RND 29 RND C30 C30 C 0 1 Y N N 38.382 32.899 20.303 7.246 -0.696 1.665 C30 RND 30 RND C31 C31 C 0 1 Y N N 39.446 32.011 20.689 5.935 -0.424 1.391 C31 RND 31 RND H1 H1 H 0 1 N N N 36.647 30.205 24.200 -6.116 0.911 -1.346 H1 RND 32 RND H2 H2 H 0 1 N N N 36.534 30.284 26.706 -8.403 0.971 -0.486 H2 RND 33 RND H3 H3 H 0 1 N N N 34.409 29.875 27.894 -9.167 -0.706 1.141 H3 RND 34 RND H4 H4 H 0 1 N N N 32.379 29.347 26.580 -7.647 -2.464 1.927 H4 RND 35 RND H5 H5 H 0 1 N N N 31.449 29.003 23.853 -4.946 -3.382 1.580 H5 RND 36 RND H6 H6 H 0 1 N N N 32.377 29.101 21.507 -2.887 -2.714 0.238 H6 RND 37 RND H7 H7 H 0 1 N N N 35.732 30.699 21.434 -2.430 -1.057 -1.731 H7 RND 38 RND H8 H8 H 0 1 N N N 34.610 29.731 20.419 -3.819 -0.124 -2.336 H8 RND 39 RND H10 H10 H 0 1 N N N 37.945 28.687 22.483 -1.150 1.154 -2.114 H10 RND 40 RND H11 H11 H 0 1 N N N 36.630 27.632 23.101 -2.705 1.879 -2.585 H11 RND 41 RND H12 H12 H 0 1 N N N 37.097 25.978 21.455 -1.112 3.604 -1.769 H12 RND 42 RND H13 H13 H 0 1 N N N 38.628 26.424 22.281 -2.535 3.482 -0.706 H13 RND 43 RND H14 H14 H 0 1 N N N 38.906 26.260 19.864 -0.472 3.579 0.645 H14 RND 44 RND H15 H15 H 0 1 N N N 36.590 26.881 19.323 -0.795 1.451 1.915 H15 RND 45 RND H16 H16 H 0 1 N N N 37.809 27.862 18.440 -2.347 2.207 1.477 H16 RND 46 RND H17 H17 H 0 1 N N N 37.544 29.674 20.073 -2.396 -0.226 1.017 H17 RND 47 RND H18 H18 H 0 1 N N N 35.974 29.254 19.308 -0.971 -0.060 -0.037 H18 RND 48 RND H19 H19 H 0 1 N N N 39.116 29.169 20.286 0.493 1.526 -1.194 H19 RND 49 RND H20 H20 H 0 1 N N N 42.787 28.773 20.878 2.975 1.568 -1.203 H20 RND 50 RND H21 H21 H 0 1 N N N 41.879 29.209 23.047 2.845 -0.209 1.274 H21 RND 51 RND H22 H22 H 0 1 N N N 42.500 30.686 22.236 1.929 -0.496 -0.225 H22 RND 52 RND H23 H23 H 0 1 N N N 42.239 30.831 19.931 4.000 1.915 1.540 H23 RND 53 RND H24 H24 H 0 1 N N N 41.774 29.581 18.989 4.916 1.649 0.177 H24 RND 54 RND H26 H26 H 0 1 N N N 38.412 31.706 25.029 5.630 -2.358 -2.599 H26 RND 55 RND H27 H27 H 0 1 N N N 40.481 30.191 24.878 3.268 -1.456 -2.290 H27 RND 56 RND H28 H28 H 0 1 N N N 36.821 33.319 23.301 8.101 -2.392 -1.133 H28 RND 57 RND H29 H29 H 0 1 N N N 36.657 34.033 20.956 9.058 -1.609 0.987 H29 RND 58 RND H30 H30 H 0 1 N N N 38.295 33.215 19.274 7.681 -0.358 2.594 H30 RND 59 RND H31 H31 H 0 1 N N N 40.158 31.663 19.955 5.336 0.126 2.102 H31 RND 60 # 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 RND C15 C16 SING N N 1 RND C15 C14 SING N N 2 RND N22 C19 SING N N 3 RND C16 N11 SING N N 4 RND C30 C31 DOUB Y N 5 RND C30 C29 SING Y N 6 RND C14 N17 SING N N 7 RND C14 C13 SING N N 8 RND N17 C18 SING N N 9 RND C31 C26 SING Y N 10 RND C18 C19 SING N N 11 RND C18 O20 DOUB N N 12 RND C19 C21 SING N N 13 RND C29 C28 DOUB Y N 14 RND N11 C10 SING N N 15 RND N11 C12 SING N N 16 RND C10 C08 SING N N 17 RND C13 C12 SING N N 18 RND C26 C23 SING Y N 19 RND C26 C27 DOUB Y N 20 RND C21 C23 SING N N 21 RND C09 C08 DOUB Y N 22 RND C09 N07 SING Y N 23 RND C08 C06 SING Y N 24 RND C28 C27 SING Y N 25 RND C23 C25 DOUB Y N 26 RND C27 N24 SING Y N 27 RND N07 C05 SING Y N 28 RND C06 C05 DOUB Y N 29 RND C06 C01 SING Y N 30 RND C25 N24 SING Y N 31 RND C05 C04 SING Y N 32 RND C01 C02 DOUB Y N 33 RND C04 C03 DOUB Y N 34 RND C02 C03 SING Y N 35 RND C01 H1 SING N N 36 RND C02 H2 SING N N 37 RND C03 H3 SING N N 38 RND C04 H4 SING N N 39 RND N07 H5 SING N N 40 RND C09 H6 SING N N 41 RND C10 H7 SING N N 42 RND C10 H8 SING N N 43 RND C12 H10 SING N N 44 RND C12 H11 SING N N 45 RND C13 H12 SING N N 46 RND C13 H13 SING N N 47 RND C14 H14 SING N N 48 RND C15 H15 SING N N 49 RND C15 H16 SING N N 50 RND C16 H17 SING N N 51 RND C16 H18 SING N N 52 RND N17 H19 SING N N 53 RND C19 H20 SING N N 54 RND C21 H21 SING N N 55 RND C21 H22 SING N N 56 RND N22 H23 SING N N 57 RND N22 H24 SING N N 58 RND N24 H26 SING N N 59 RND C25 H27 SING N N 60 RND C28 H28 SING N N 61 RND C29 H29 SING N N 62 RND C30 H30 SING N N 63 RND C31 H31 SING N N 64 # 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 RND SMILES ACDLabs 12.01 "O=C(NC3CCN(Cc1cnc2ccccc12)CC3)C(N)Cc5c4ccccc4nc5" RND InChI InChI 1.03 "InChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/t22-/m0/s1" RND InChIKey InChI 1.03 YLGBZXMOCLUOKZ-QFIPXVFZSA-N RND SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45" RND SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45" RND SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N" RND SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)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 RND "SYSTEMATIC NAME" ACDLabs 12.01 "N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide" RND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-(1H-indol-3-yl)-N-[1-(1H-indol-3-ylmethyl)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 RND "Create component" 2013-12-25 RCSB RND "Initial release" 2014-03-12 RCSB #