data_HUZ # _chem_comp.id HUZ _chem_comp.name "(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H40 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-19 _chem_comp.pdbx_modified_date 2019-03-22 _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 412.611 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUZ _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 6QAD _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 HUZ C23 C1 C 0 1 Y N N 13.913 40.939 41.992 -6.702 0.200 1.623 C23 HUZ 1 HUZ C24 C2 C 0 1 Y N N 15.070 40.167 42.225 -7.655 0.694 0.742 C24 HUZ 2 HUZ C25 C3 C 0 1 Y N N 16.239 40.431 41.543 -7.284 1.480 -0.326 C25 HUZ 3 HUZ N26 N1 N 0 1 N N N 12.973 46.140 39.558 -2.599 -0.922 0.366 N26 HUZ 4 HUZ C21 C4 C 0 1 Y N N 15.073 42.281 40.362 -4.980 1.283 0.370 C21 HUZ 5 HUZ C14 C5 C 0 1 N N N 19.852 44.670 40.534 5.423 1.775 -0.895 C14 HUZ 6 HUZ C15 C6 C 0 1 N N S 14.210 45.351 39.888 -1.762 0.210 -0.053 C15 HUZ 7 HUZ C16 C7 C 0 1 N N N 14.556 44.307 38.787 -2.339 1.508 0.516 C16 HUZ 8 HUZ C13 C8 C 0 1 N N N 20.683 43.541 41.148 6.846 1.578 -0.370 C13 HUZ 9 HUZ C12 C9 C 0 1 N N N 21.249 42.080 44.332 8.670 0.187 1.466 C12 HUZ 10 HUZ C11 C10 C 0 1 N N N 22.096 41.486 42.166 9.086 -1.441 -0.278 C11 HUZ 11 HUZ C02 C11 C 0 1 N N N 15.481 46.281 40.067 -0.360 0.016 0.464 C02 HUZ 12 HUZ C04 C12 C 0 1 N N N 17.225 47.276 41.659 2.043 0.392 0.321 C04 HUZ 13 HUZ C05 C13 C 0 1 N N N 18.489 46.805 40.860 3.028 1.132 -0.587 C05 HUZ 14 HUZ C06 C14 C 0 1 N N N 19.393 45.728 41.542 4.452 0.935 -0.062 C06 HUZ 15 HUZ C07 C15 C 0 1 N N N 18.681 45.003 42.706 4.834 -0.542 -0.170 C07 HUZ 16 HUZ C08 C16 C 0 1 N N N 19.478 43.853 43.336 6.258 -0.740 0.354 C08 HUZ 17 HUZ C09 C17 C 0 1 N N N 19.950 42.808 42.303 7.229 0.101 -0.478 C09 HUZ 18 HUZ C17 C18 C 0 1 Y N N 15.417 43.250 39.355 -3.685 1.775 -0.108 C17 HUZ 19 HUZ C18 C19 C 0 1 Y N N 16.736 43.037 39.055 -3.925 2.500 -1.212 C18 HUZ 20 HUZ C20 C20 C 0 1 Y N N 16.214 41.485 40.622 -5.941 1.785 -0.525 C20 HUZ 21 HUZ C22 C21 C 0 1 Y N N 13.916 41.971 41.084 -5.379 0.492 1.449 C22 HUZ 22 HUZ C27 C22 C 0 1 N N N 13.167 47.543 39.145 -2.431 -2.065 -0.542 C27 HUZ 23 HUZ C28 C23 C 0 1 N N N 12.669 48.560 40.170 -3.369 -3.197 -0.117 C28 HUZ 24 HUZ C29 C24 C 0 1 N N N 11.276 49.094 39.836 -3.194 -4.387 -1.062 C29 HUZ 25 HUZ C30 C25 C 0 1 N N N 10.860 50.283 40.676 -4.131 -5.519 -0.636 C30 HUZ 26 HUZ N03 N2 N 0 1 N N N 16.021 46.447 41.364 0.680 0.581 -0.181 N03 HUZ 27 HUZ N10 N3 N 0 1 N N N 20.846 41.718 42.945 8.596 -0.089 0.025 N10 HUZ 28 HUZ N19 N4 N 0 1 Y N N 17.249 41.962 39.799 -5.267 2.520 -1.475 N19 HUZ 29 HUZ O01 O1 O 0 1 N N N 16.020 46.807 39.111 -0.167 -0.650 1.459 O01 HUZ 30 HUZ H1 H1 H 0 1 N N N 13.008 40.715 42.537 -7.010 -0.415 2.456 H1 HUZ 31 HUZ H2 H2 H 0 1 N N N 15.040 39.362 42.944 -8.698 0.458 0.895 H2 HUZ 32 HUZ H3 H3 H 0 1 N N N 17.134 39.851 41.712 -8.033 1.859 -1.006 H3 HUZ 33 HUZ H4 H4 H 0 1 N N N 12.390 46.142 40.371 -3.569 -0.651 0.430 H4 HUZ 34 HUZ H6 H6 H 0 1 N N N 20.460 45.167 39.764 5.150 2.828 -0.818 H6 HUZ 35 HUZ H7 H7 H 0 1 N N N 18.960 44.228 40.067 5.372 1.462 -1.937 H7 HUZ 36 HUZ H8 H8 H 0 1 N N N 14.048 44.813 40.834 -1.744 0.266 -1.141 H8 HUZ 37 HUZ H9 H9 H 0 1 N N N 15.086 44.807 37.963 -2.452 1.414 1.596 H9 HUZ 38 HUZ H10 H10 H 0 1 N N N 13.628 43.857 38.406 -1.665 2.335 0.291 H10 HUZ 39 HUZ H11 H11 H 0 1 N N N 20.916 42.809 40.361 7.538 2.177 -0.963 H11 HUZ 40 HUZ H12 H12 H 0 1 N N N 21.618 43.967 41.541 6.896 1.891 0.672 H12 HUZ 41 HUZ H13 H13 H 0 1 N N N 20.350 42.260 44.940 9.693 0.039 1.813 H13 HUZ 42 HUZ H14 H14 H 0 1 N N N 21.831 41.256 44.772 8.368 1.217 1.655 H14 HUZ 43 HUZ H15 H15 H 0 1 N N N 21.864 42.992 44.309 8.004 -0.491 2.000 H15 HUZ 44 HUZ H16 H16 H 0 1 N N N 22.697 40.707 42.659 9.087 -1.594 -1.357 H16 HUZ 45 HUZ H17 H17 H 0 1 N N N 21.838 41.160 41.148 10.100 -1.554 0.106 H17 HUZ 46 HUZ H18 H18 H 0 1 N N N 22.676 42.420 42.117 8.435 -2.177 0.193 H18 HUZ 47 HUZ H19 H19 H 0 1 N N N 17.443 47.210 42.735 2.284 -0.671 0.327 H19 HUZ 48 HUZ H20 H20 H 0 1 N N N 17.008 48.321 41.392 2.115 0.787 1.334 H20 HUZ 49 HUZ H21 H21 H 0 1 N N N 19.112 47.691 40.671 2.956 0.737 -1.600 H21 HUZ 50 HUZ H22 H22 H 0 1 N N N 18.142 46.390 39.902 2.787 2.195 -0.593 H22 HUZ 51 HUZ H23 H23 H 0 1 N N N 20.283 46.235 41.944 4.502 1.248 0.980 H23 HUZ 52 HUZ H24 H24 H 0 1 N N N 18.471 45.743 43.492 4.143 -1.141 0.423 H24 HUZ 53 HUZ H25 H25 H 0 1 N N N 17.734 44.594 42.325 4.785 -0.856 -1.213 H25 HUZ 54 HUZ H26 H26 H 0 1 N N N 18.840 43.349 44.077 6.308 -0.426 1.397 H26 HUZ 55 HUZ H27 H27 H 0 1 N N N 20.362 44.273 43.838 6.531 -1.792 0.277 H27 HUZ 56 HUZ H28 H28 H 0 1 N N N 19.061 42.315 41.884 7.179 -0.213 -1.521 H28 HUZ 57 HUZ H29 H29 H 0 1 N N N 17.305 43.617 38.343 -3.169 2.995 -1.804 H29 HUZ 58 HUZ H30 H30 H 0 1 N N N 13.017 42.548 40.927 -4.644 0.105 2.139 H30 HUZ 59 HUZ H31 H31 H 0 1 N N N 14.242 47.712 38.983 -2.671 -1.758 -1.560 H31 HUZ 60 HUZ H32 H32 H 0 1 N N N 12.624 47.706 38.202 -1.399 -2.413 -0.501 H32 HUZ 61 HUZ H33 H33 H 0 1 N N N 12.634 48.077 41.158 -3.129 -3.503 0.902 H33 HUZ 62 HUZ H34 H34 H 0 1 N N N 13.373 49.405 40.199 -4.401 -2.849 -0.158 H34 HUZ 63 HUZ H35 H35 H 0 1 N N N 11.265 49.396 38.778 -3.433 -4.080 -2.080 H35 HUZ 64 HUZ H36 H36 H 0 1 N N N 10.547 48.285 39.995 -2.161 -4.735 -1.021 H36 HUZ 65 HUZ H37 H37 H 0 1 N N N 9.852 50.608 40.378 -4.006 -6.366 -1.310 H37 HUZ 66 HUZ H38 H38 H 0 1 N N N 10.854 49.997 41.738 -3.891 -5.825 0.382 H38 HUZ 67 HUZ H39 H39 H 0 1 N N N 11.572 51.108 40.522 -5.163 -5.171 -0.678 H39 HUZ 68 HUZ H40 H40 H 0 1 N N N 15.570 45.982 42.126 0.526 1.113 -0.977 H40 HUZ 69 HUZ H42 H42 H 0 1 N N N 18.181 41.602 39.752 -5.682 2.984 -2.219 H42 HUZ 70 # # 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 HUZ C16 C17 SING N N 1 HUZ C16 C15 SING N N 2 HUZ C18 C17 DOUB Y N 3 HUZ C18 N19 SING Y N 4 HUZ O01 C02 DOUB N N 5 HUZ C27 N26 SING N N 6 HUZ C27 C28 SING N N 7 HUZ C17 C21 SING Y N 8 HUZ N26 C15 SING N N 9 HUZ N19 C20 SING Y N 10 HUZ C29 C28 SING N N 11 HUZ C29 C30 SING N N 12 HUZ C15 C02 SING N N 13 HUZ C02 N03 SING N N 14 HUZ C21 C20 DOUB Y N 15 HUZ C21 C22 SING Y N 16 HUZ C14 C13 SING N N 17 HUZ C14 C06 SING N N 18 HUZ C20 C25 SING Y N 19 HUZ C05 C06 SING N N 20 HUZ C05 C04 SING N N 21 HUZ C22 C23 DOUB Y N 22 HUZ C13 C09 SING N N 23 HUZ N03 C04 SING N N 24 HUZ C06 C07 SING N N 25 HUZ C25 C24 DOUB Y N 26 HUZ C23 C24 SING Y N 27 HUZ C11 N10 SING N N 28 HUZ C09 N10 SING N N 29 HUZ C09 C08 SING N N 30 HUZ C07 C08 SING N N 31 HUZ N10 C12 SING N N 32 HUZ C23 H1 SING N N 33 HUZ C24 H2 SING N N 34 HUZ C25 H3 SING N N 35 HUZ N26 H4 SING N N 36 HUZ C14 H6 SING N N 37 HUZ C14 H7 SING N N 38 HUZ C15 H8 SING N N 39 HUZ C16 H9 SING N N 40 HUZ C16 H10 SING N N 41 HUZ C13 H11 SING N N 42 HUZ C13 H12 SING N N 43 HUZ C12 H13 SING N N 44 HUZ C12 H14 SING N N 45 HUZ C12 H15 SING N N 46 HUZ C11 H16 SING N N 47 HUZ C11 H17 SING N N 48 HUZ C11 H18 SING N N 49 HUZ C04 H19 SING N N 50 HUZ C04 H20 SING N N 51 HUZ C05 H21 SING N N 52 HUZ C05 H22 SING N N 53 HUZ C06 H23 SING N N 54 HUZ C07 H24 SING N N 55 HUZ C07 H25 SING N N 56 HUZ C08 H26 SING N N 57 HUZ C08 H27 SING N N 58 HUZ C09 H28 SING N N 59 HUZ C18 H29 SING N N 60 HUZ C22 H30 SING N N 61 HUZ C27 H31 SING N N 62 HUZ C27 H32 SING N N 63 HUZ C28 H33 SING N N 64 HUZ C28 H34 SING N N 65 HUZ C29 H35 SING N N 66 HUZ C29 H36 SING N N 67 HUZ C30 H37 SING N N 68 HUZ C30 H38 SING N N 69 HUZ C30 H39 SING N N 70 HUZ N03 H40 SING N N 71 HUZ N19 H42 SING N N 72 # # 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 HUZ InChI InChI 1.03 "InChI=1S/C25H40N4O/c1-4-5-15-26-24(17-20-18-28-23-9-7-6-8-22(20)23)25(30)27-16-14-19-10-12-21(13-11-19)29(2)3/h6-9,18-19,21,24,26,28H,4-5,10-17H2,1-3H3,(H,27,30)/t19-,21-,24-/m0/s1" HUZ InChIKey InChI 1.03 NDNXTWYOKPDDNQ-PTLVVNQVSA-N HUZ SMILES_CANONICAL CACTVS 3.385 "CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H]3CC[C@H](CC3)N(C)C" HUZ SMILES CACTVS 3.385 "CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C)C" HUZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C" HUZ SMILES "OpenEye OEToolkits" 2.0.6 "CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C" # _pdbx_chem_comp_identifier.comp_id HUZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-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 HUZ "Create component" 2018-12-19 EBI HUZ "Initial release" 2019-03-27 RCSB ##