data_3A7 # _chem_comp.id 3A7 _chem_comp.name "(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 Br N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-15 _chem_comp.pdbx_modified_date 2015-02-13 _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 473.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3A7 _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 4TWW _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 3A7 C1 C1 C 0 1 Y N N 1.627 18.858 -11.462 1.334 0.086 1.344 C1 3A7 1 3A7 C2 C2 C 0 1 Y N N 1.845 19.387 -12.742 1.600 -0.465 0.089 C2 3A7 2 3A7 C3 C3 C 0 1 Y N N 2.039 20.754 -12.901 2.902 -0.565 -0.354 C3 3A7 3 3A7 C4 C4 C 0 1 Y N N 2.027 21.595 -11.777 3.944 -0.121 0.442 C4 3A7 4 3A7 C5 C5 C 0 1 Y N N 1.816 21.051 -10.493 3.686 0.426 1.688 C5 3A7 5 3A7 C6 C6 C 0 1 Y N N 1.618 19.678 -10.335 2.388 0.537 2.140 C6 3A7 6 3A7 C7 C7 C 0 1 N N N 3.549 17.109 -10.073 -0.680 1.179 -0.330 C7 3A7 7 3A7 O1 O1 O 0 1 N N N -1.014 15.485 -5.438 -5.020 -2.192 2.087 O1 3A7 8 3A7 C18 C8 C 0 1 N N N -0.198 15.336 -6.365 -4.953 -2.607 0.955 C18 3A7 9 3A7 C17 C9 C 0 1 N N S -0.410 14.351 -7.548 -3.793 -2.216 0.076 C17 3A7 10 3A7 C19 C10 C 0 1 N N N -1.044 13.035 -7.102 -3.036 -3.473 -0.357 C19 3A7 11 3A7 C20 C11 C 0 1 Y N N -2.092 12.439 -8.035 -1.951 -3.095 -1.333 C20 3A7 12 3A7 N3 N1 N 0 1 Y N N -2.576 11.188 -7.904 -0.638 -2.846 -1.038 N3 3A7 13 3A7 C22 C12 C 0 1 Y N N -3.533 10.982 -8.823 -0.018 -2.545 -2.199 C22 3A7 14 3A7 N2 N2 N 0 1 Y N N -3.639 12.103 -9.577 -0.891 -2.601 -3.167 N2 3A7 15 3A7 C21 C13 C 0 1 Y N N -2.764 13.025 -9.111 -2.087 -2.942 -2.664 C21 3A7 16 3A7 N1 N3 N 0 1 N N N 0.825 13.983 -8.325 -2.888 -1.332 0.824 N1 3A7 17 3A7 C16 C14 C 0 1 N N N 1.517 15.190 -8.807 -3.335 0.065 0.747 C16 3A7 18 3A7 C15 C15 C 0 1 N N S 1.868 15.234 -10.282 -2.370 0.953 1.536 C15 3A7 19 3A7 C14 C16 C 0 1 N N N 3.023 14.274 -10.642 -2.754 2.424 1.346 C14 3A7 20 3A7 C13 C17 C 0 1 N N R 4.381 14.709 -10.141 -2.555 2.818 -0.125 C13 3A7 21 3A7 C12 C18 C 0 1 N N N 5.454 13.800 -10.722 -2.969 4.279 -0.315 C12 3A7 22 3A7 C11 C19 C 0 1 N N N 6.829 14.159 -10.188 -2.769 4.683 -1.776 C11 3A7 23 3A7 C10 C20 C 0 1 N N N 7.147 15.640 -10.435 -1.294 4.520 -2.151 C10 3A7 24 3A7 C9 C21 C 0 1 N N N 6.026 16.577 -9.977 -0.880 3.052 -1.966 C9 3A7 25 3A7 C8 C22 C 0 1 N N S 4.653 16.153 -10.539 -1.082 2.647 -0.504 C8 3A7 26 3A7 N N4 N 0 1 N N N 2.244 16.644 -10.600 -1.001 0.755 1.039 N 3A7 27 3A7 C C23 C 0 1 N N N 1.430 17.384 -11.357 -0.060 0.196 1.825 C 3A7 28 3A7 O O2 O 0 1 N N N 0.554 16.899 -12.050 -0.356 -0.217 2.929 O 3A7 29 3A7 BR BR1 BR 0 0 N N N 2.299 23.469 -12.019 5.726 -0.262 -0.173 BR 3A7 30 3A7 H1 H1 H 0 1 N N N 1.862 18.734 -13.602 0.788 -0.813 -0.533 H1 3A7 31 3A7 H2 H2 H 0 1 N N N 2.198 21.168 -13.886 3.110 -0.991 -1.325 H2 3A7 32 3A7 H3 H3 H 0 1 N N N 1.808 21.699 -9.629 4.503 0.770 2.305 H3 3A7 33 3A7 H4 H4 H 0 1 N N N 1.460 19.257 -9.353 2.187 0.968 3.110 H4 3A7 34 3A7 H5 H5 H 0 1 N N N 3.757 18.122 -10.449 -1.230 0.563 -1.041 H5 3A7 35 3A7 H6 H6 H 0 1 N N N 3.517 17.125 -8.974 0.390 1.070 -0.504 H6 3A7 36 3A7 H7 H7 H 0 1 N N N 0.708 15.924 -6.347 -5.725 -3.257 0.572 H7 3A7 37 3A7 H8 H8 H 0 1 N N N -1.111 14.832 -8.246 -4.165 -1.694 -0.805 H8 3A7 38 3A7 H9 H9 H 0 1 N N N -1.523 13.207 -6.127 -2.589 -3.947 0.517 H9 3A7 39 3A7 H10 H10 H 0 1 N N N -0.237 12.296 -6.989 -3.727 -4.168 -0.834 H10 3A7 40 3A7 H11 H11 H 0 1 N N N -2.270 10.518 -7.228 -0.229 -2.880 -0.159 H11 3A7 41 3A7 H12 H12 H 0 1 N N N -4.116 10.081 -8.941 1.028 -2.297 -2.308 H12 3A7 42 3A7 H14 H14 H 0 1 N N N -2.614 14.022 -9.497 -3.000 -3.065 -3.227 H14 3A7 43 3A7 H15 H15 H 0 1 N N N 0.564 13.420 -9.109 -1.939 -1.427 0.496 H15 3A7 44 3A7 H17 H17 H 0 1 N N N 2.454 15.286 -8.239 -3.353 0.384 -0.295 H17 3A7 45 3A7 H18 H18 H 0 1 N N N 0.869 16.053 -8.593 -4.336 0.150 1.171 H18 3A7 46 3A7 H19 H19 H 0 1 N N N 0.981 14.953 -10.869 -2.417 0.694 2.593 H19 3A7 47 3A7 H20 H20 H 0 1 N N N 2.797 13.288 -10.210 -3.799 2.565 1.623 H20 3A7 48 3A7 H21 H21 H 0 1 N N N 3.072 14.191 -11.738 -2.122 3.048 1.977 H21 3A7 49 3A7 H22 H22 H 0 1 N N N 4.402 14.631 -9.044 -3.170 2.180 -0.759 H22 3A7 50 3A7 H23 H23 H 0 1 N N N 5.457 13.903 -11.817 -4.019 4.396 -0.046 H23 3A7 51 3A7 H24 H24 H 0 1 N N N 5.226 12.758 -10.452 -2.358 4.916 0.325 H24 3A7 52 3A7 H25 H25 H 0 1 N N N 6.858 13.961 -9.106 -3.379 4.045 -2.417 H25 3A7 53 3A7 H26 H26 H 0 1 N N N 7.584 13.540 -10.694 -3.066 5.723 -1.910 H26 3A7 54 3A7 H27 H27 H 0 1 N N N 8.065 15.898 -9.887 -1.149 4.810 -3.192 H27 3A7 55 3A7 H28 H28 H 0 1 N N N 7.310 15.789 -11.513 -0.684 5.155 -1.508 H28 3A7 56 3A7 H29 H29 H 0 1 N N N 6.252 17.597 -10.323 -1.492 2.419 -2.608 H29 3A7 57 3A7 H30 H30 H 0 1 N N N 5.979 16.564 -8.878 0.170 2.934 -2.234 H30 3A7 58 3A7 H31 H31 H 0 1 N N N 4.706 16.203 -11.637 -0.465 3.273 0.140 H31 3A7 59 # 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 3A7 C3 C2 DOUB Y N 1 3A7 C3 C4 SING Y N 2 3A7 C2 C1 SING Y N 3 3A7 O C DOUB N N 4 3A7 BR C4 SING N N 5 3A7 C4 C5 DOUB Y N 6 3A7 C1 C SING N N 7 3A7 C1 C6 DOUB Y N 8 3A7 C N SING N N 9 3A7 C12 C11 SING N N 10 3A7 C12 C13 SING N N 11 3A7 C14 C15 SING N N 12 3A7 C14 C13 SING N N 13 3A7 N C15 SING N N 14 3A7 N C7 SING N N 15 3A7 C8 C13 SING N N 16 3A7 C8 C7 SING N N 17 3A7 C8 C9 SING N N 18 3A7 C5 C6 SING Y N 19 3A7 C10 C11 SING N N 20 3A7 C10 C9 SING N N 21 3A7 C15 C16 SING N N 22 3A7 N2 C21 SING Y N 23 3A7 N2 C22 DOUB Y N 24 3A7 C21 C20 DOUB Y N 25 3A7 C22 N3 SING Y N 26 3A7 C16 N1 SING N N 27 3A7 N1 C17 SING N N 28 3A7 C20 N3 SING Y N 29 3A7 C20 C19 SING N N 30 3A7 C17 C19 SING N N 31 3A7 C17 C18 SING N N 32 3A7 C18 O1 DOUB N N 33 3A7 C2 H1 SING N N 34 3A7 C3 H2 SING N N 35 3A7 C5 H3 SING N N 36 3A7 C6 H4 SING N N 37 3A7 C7 H5 SING N N 38 3A7 C7 H6 SING N N 39 3A7 C18 H7 SING N N 40 3A7 C17 H8 SING N N 41 3A7 C19 H9 SING N N 42 3A7 C19 H10 SING N N 43 3A7 N3 H11 SING N N 44 3A7 C22 H12 SING N N 45 3A7 C21 H14 SING N N 46 3A7 N1 H15 SING N N 47 3A7 C16 H17 SING N N 48 3A7 C16 H18 SING N N 49 3A7 C15 H19 SING N N 50 3A7 C14 H20 SING N N 51 3A7 C14 H21 SING N N 52 3A7 C13 H22 SING N N 53 3A7 C12 H23 SING N N 54 3A7 C12 H24 SING N N 55 3A7 C11 H25 SING N N 56 3A7 C11 H26 SING N N 57 3A7 C10 H27 SING N N 58 3A7 C10 H28 SING N N 59 3A7 C9 H29 SING N N 60 3A7 C9 H30 SING N N 61 3A7 C8 H31 SING N N 62 # 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 3A7 SMILES ACDLabs 12.01 "Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4" 3A7 InChI InChI 1.03 "InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1" 3A7 InChIKey InChI 1.03 SKLHMRHVVDDIOX-UBBRYJJRSA-N 3A7 SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O" 3A7 SMILES CACTVS 3.385 "Brc1ccc(cc1)C(=O)N2C[CH]3CCCC[CH]3C[CH]2CN[CH](Cc4[nH]cnc4)C=O" 3A7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O)Br" 3A7 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O)Br" # 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 3A7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal" 3A7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[(3S,4aR,8aS)-2-(4-bromophenyl)carbonyl-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 3A7 "Create component" 2014-07-15 RCSB 3A7 "Modify descriptor" 2014-09-05 RCSB 3A7 "Initial release" 2015-02-18 RCSB #