data_SLH # _chem_comp.id SLH _chem_comp.name "(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-03 _chem_comp.pdbx_modified_date 2016-06-17 _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 437.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SLH _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 5C5N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SLH C1 C1 C 0 1 N N N -26.041 -40.481 3.747 -0.817 -2.090 -0.553 C1 SLH 1 SLH C2 C2 C 0 1 N N R -26.280 -40.958 5.137 -1.543 -3.256 0.127 C2 SLH 2 SLH C3 C3 C 0 1 N N N -26.385 -39.751 6.014 -1.909 -4.302 -0.928 C3 SLH 3 SLH N4 N1 N 0 1 N N N -27.746 -39.681 -1.262 4.224 -0.858 -0.494 N4 SLH 4 SLH C5 C4 C 0 1 N N N -25.448 -41.123 7.923 -3.922 -4.946 0.401 C5 SLH 5 SLH C6 C5 C 0 1 N N N -25.498 -42.286 6.974 -3.557 -3.903 1.459 C6 SLH 6 SLH C9 C6 C 0 1 N N R -24.979 -42.680 3.227 -1.738 -0.520 1.201 C9 SLH 7 SLH C11 C7 C 0 1 N N S -21.363 -42.989 2.024 -2.888 1.973 -1.378 C11 SLH 8 SLH C13 C8 C 0 1 Y N N -19.957 -40.870 1.819 -2.377 4.169 -0.345 C13 SLH 9 SLH C14 C9 C 0 1 Y N N -20.181 -40.504 0.532 -3.423 4.859 0.148 C14 SLH 10 SLH C15 C10 C 0 1 Y N N -18.396 -39.517 1.182 -1.800 5.100 1.550 C15 SLH 11 SLH O1 O1 O 0 1 N N N -20.650 -45.129 1.600 -2.347 0.205 -2.838 O1 SLH 12 SLH C16 C11 C 0 1 N N N -20.415 -44.139 2.241 -2.972 1.227 -2.685 C16 SLH 13 SLH C12 C12 C 0 1 N N N -20.775 -41.760 2.694 -2.346 3.382 -1.630 C12 SLH 14 SLH N3 N2 N 0 1 Y N N -18.860 -40.236 2.194 -1.346 4.324 0.542 N3 SLH 15 SLH N2 N3 N 0 1 Y N N -19.211 -39.670 0.156 -3.041 5.421 1.305 N2 SLH 16 SLH N1 N4 N 0 1 N N N -22.655 -43.401 2.621 -1.989 1.258 -0.463 N1 SLH 17 SLH C10 C13 C 0 1 N N N -23.568 -42.281 2.864 -2.706 0.200 0.260 C10 SLH 18 SLH C8 C14 C 0 1 N N N -25.129 -43.008 4.700 -2.451 -1.703 1.864 C8 SLH 19 SLH C7 C15 C 0 1 N N S -25.157 -41.817 5.593 -2.818 -2.738 0.797 C7 SLH 20 SLH C4 C16 C 0 1 N N N -26.425 -40.044 7.496 -2.645 -5.466 -0.262 C4 SLH 21 SLH N N5 N 0 1 N N N -25.776 -41.540 2.798 -0.590 -1.029 0.438 N SLH 22 SLH C C17 C 0 1 N N N -26.166 -41.486 1.527 0.646 -0.533 0.643 C SLH 23 SLH O O2 O 0 1 N N N -25.934 -42.344 0.731 0.820 0.342 1.465 O SLH 24 SLH C17 C18 C 0 1 N N N -26.920 -40.258 1.041 1.812 -1.066 -0.148 C17 SLH 25 SLH C18 C19 C 0 1 N N N -26.611 -40.000 -0.428 3.090 -0.339 0.275 C18 SLH 26 SLH C19 C20 C 0 1 Y N N -28.102 -40.465 -2.319 5.506 -0.344 -0.281 C19 SLH 27 SLH C24 C21 C 0 1 Y N N -27.414 -41.644 -2.624 6.582 -0.834 -1.010 C24 SLH 28 SLH C23 C22 C 0 1 Y N N -27.817 -42.420 -3.707 7.847 -0.323 -0.797 C23 SLH 29 SLH C22 C23 C 0 1 Y N N -28.902 -42.028 -4.482 8.044 0.675 0.140 C22 SLH 30 SLH C21 C24 C 0 1 Y N N -29.592 -40.862 -4.191 6.974 1.165 0.867 C21 SLH 31 SLH C20 C25 C 0 1 Y N N -29.179 -40.100 -3.113 5.705 0.663 0.655 C20 SLH 32 SLH H1 H1 H 0 1 N N N -25.175 -39.802 3.758 0.140 -2.434 -0.945 H1 SLH 33 SLH H2 H2 H 0 1 N N N -26.933 -39.932 3.412 -1.429 -1.705 -1.369 H2 SLH 34 SLH H3 H3 H 0 1 N N N -27.221 -41.526 5.177 -0.892 -3.702 0.878 H3 SLH 35 SLH H4 H4 H 0 1 N N N -25.515 -39.108 5.816 -2.553 -3.848 -1.682 H4 SLH 36 SLH H5 H5 H 0 1 N N N -27.307 -39.213 5.747 -1.000 -4.672 -1.403 H5 SLH 37 SLH H6 H6 H 0 1 N N N -27.574 -38.769 -1.634 4.085 -1.557 -1.151 H6 SLH 38 SLH H7 H7 H 0 1 N N N -25.711 -41.469 8.934 -4.450 -5.774 0.874 H7 SLH 39 SLH H8 H8 H 0 1 N N N -24.430 -40.706 7.931 -4.564 -4.489 -0.353 H8 SLH 40 SLH H9 H9 H 0 1 N N N -26.510 -42.718 6.976 -4.466 -3.533 1.934 H9 SLH 41 SLH H10 H10 H 0 1 N N N -24.773 -43.050 7.291 -2.914 -4.359 2.212 H10 SLH 42 SLH H11 H11 H 0 1 N N N -25.259 -43.566 2.638 -1.390 0.172 1.967 H11 SLH 43 SLH H12 H12 H 0 1 N N N -21.484 -42.802 0.947 -3.881 2.040 -0.934 H12 SLH 44 SLH H13 H13 H 0 1 N N N -21.005 -40.832 -0.084 -4.398 4.946 -0.308 H13 SLH 45 SLH H14 H14 H 0 1 N N N -17.503 -38.910 1.195 -1.228 5.409 2.412 H14 SLH 46 SLH H15 H15 H 0 1 N N N -19.582 -44.079 2.925 -3.592 1.606 -3.484 H15 SLH 47 SLH H16 H16 H 0 1 N N N -20.135 -42.101 3.521 -1.320 3.317 -1.992 H16 SLH 48 SLH H17 H17 H 0 1 N N N -21.608 -41.164 3.096 -2.964 3.881 -2.377 H17 SLH 49 SLH H18 H18 H 0 1 N N N -18.444 -40.290 3.102 -0.456 3.946 0.462 H18 SLH 50 SLH H20 H20 H 0 1 N N N -23.101 -44.044 1.998 -1.193 0.883 -0.958 H20 SLH 51 SLH H22 H22 H 0 1 N N N -23.160 -41.680 3.690 -3.117 -0.514 -0.454 H22 SLH 52 SLH H23 H23 H 0 1 N N N -23.610 -41.669 1.951 -3.516 0.641 0.840 H23 SLH 53 SLH H24 H24 H 0 1 N N N -26.069 -43.562 4.835 -1.790 -2.159 2.601 H24 SLH 54 SLH H25 H25 H 0 1 N N N -24.282 -43.643 4.999 -3.358 -1.352 2.356 H25 SLH 55 SLH H26 H26 H 0 1 N N N -24.199 -41.276 5.577 -3.461 -2.276 0.048 H26 SLH 56 SLH H27 H27 H 0 1 N N N -26.184 -39.119 8.041 -2.904 -6.211 -1.015 H27 SLH 57 SLH H28 H28 H 0 1 N N N -27.442 -40.370 7.760 -2.002 -5.919 0.492 H28 SLH 58 SLH H29 H29 H 0 1 N N N -26.614 -39.385 1.636 1.922 -2.134 0.041 H29 SLH 59 SLH H30 H30 H 0 1 N N N -28.001 -40.424 1.162 1.636 -0.902 -1.211 H30 SLH 60 SLH H31 H31 H 0 1 N N N -26.135 -40.904 -0.837 3.267 -0.504 1.338 H31 SLH 61 SLH H32 H32 H 0 1 N N N -25.905 -39.158 -0.482 2.981 0.728 0.086 H32 SLH 62 SLH H33 H33 H 0 1 N N N -26.572 -41.951 -2.021 6.430 -1.613 -1.741 H33 SLH 63 SLH H34 H34 H 0 1 N N N -27.285 -43.329 -3.946 8.685 -0.704 -1.363 H34 SLH 64 SLH H35 H35 H 0 1 N N N -29.210 -42.638 -5.319 9.035 1.069 0.307 H35 SLH 65 SLH H36 H36 H 0 1 N N N -30.434 -40.555 -4.793 7.131 1.945 1.597 H36 SLH 66 SLH H37 H37 H 0 1 N N N -29.713 -39.190 -2.882 4.871 1.046 1.223 H37 SLH 67 # 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 SLH C22 C21 DOUB Y N 1 SLH C22 C23 SING Y N 2 SLH C21 C20 SING Y N 3 SLH C23 C24 DOUB Y N 4 SLH C20 C19 DOUB Y N 5 SLH C24 C19 SING Y N 6 SLH C19 N4 SING N N 7 SLH N4 C18 SING N N 8 SLH C18 C17 SING N N 9 SLH N2 C14 SING Y N 10 SLH N2 C15 DOUB Y N 11 SLH C14 C13 DOUB Y N 12 SLH O C DOUB N N 13 SLH C17 C SING N N 14 SLH C15 N3 SING Y N 15 SLH C N SING N N 16 SLH O1 C16 DOUB N N 17 SLH C13 N3 SING Y N 18 SLH C13 C12 SING N N 19 SLH C11 C16 SING N N 20 SLH C11 N1 SING N N 21 SLH C11 C12 SING N N 22 SLH N1 C10 SING N N 23 SLH N C9 SING N N 24 SLH N C1 SING N N 25 SLH C10 C9 SING N N 26 SLH C9 C8 SING N N 27 SLH C1 C2 SING N N 28 SLH C8 C7 SING N N 29 SLH C2 C7 SING N N 30 SLH C2 C3 SING N N 31 SLH C7 C6 SING N N 32 SLH C3 C4 SING N N 33 SLH C6 C5 SING N N 34 SLH C4 C5 SING N N 35 SLH C1 H1 SING N N 36 SLH C1 H2 SING N N 37 SLH C2 H3 SING N N 38 SLH C3 H4 SING N N 39 SLH C3 H5 SING N N 40 SLH N4 H6 SING N N 41 SLH C5 H7 SING N N 42 SLH C5 H8 SING N N 43 SLH C6 H9 SING N N 44 SLH C6 H10 SING N N 45 SLH C9 H11 SING N N 46 SLH C11 H12 SING N N 47 SLH C14 H13 SING N N 48 SLH C15 H14 SING N N 49 SLH C16 H15 SING N N 50 SLH C12 H16 SING N N 51 SLH C12 H17 SING N N 52 SLH N3 H18 SING N N 53 SLH N1 H20 SING N N 54 SLH C10 H22 SING N N 55 SLH C10 H23 SING N N 56 SLH C8 H24 SING N N 57 SLH C8 H25 SING N N 58 SLH C7 H26 SING N N 59 SLH C4 H27 SING N N 60 SLH C4 H28 SING N N 61 SLH C17 H29 SING N N 62 SLH C17 H30 SING N N 63 SLH C18 H31 SING N N 64 SLH C18 H32 SING N N 65 SLH C24 H33 SING N N 66 SLH C23 H34 SING N N 67 SLH C22 H35 SING N N 68 SLH C21 H36 SING N N 69 SLH C20 H37 SING N N 70 # 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 SLH SMILES ACDLabs 12.01 "C3C1C(CCCC1)CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4" SLH InChI InChI 1.03 "InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23-,24+/m0/s1" SLH InChIKey InChI 1.03 HCMRRQNNHUOUJM-NVXDSCFRSA-N SLH SMILES_CANONICAL CACTVS 3.385 "O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)CCNc4ccccc4" SLH SMILES CACTVS 3.385 "O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)CCNc4ccccc4" SLH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)NCCC(=O)N2C[C@@H]3CCCC[C@H]3C[C@@H]2CN[C@@H](Cc4cnc[nH]4)C=O" SLH SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=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 SLH "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal" SLH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(3R,4aS,8aR)-2-(3-phenylazanylpropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SLH "Create component" 2015-07-03 PDBJ SLH "Initial release" 2016-06-22 RCSB #