data_5QH # _chem_comp.id 5QH _chem_comp.name "~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-10 _chem_comp.pdbx_modified_date 2016-02-19 _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 387.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QH _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 5EMK _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 5QH CAU C1 C 0 1 N N N 22.715 -44.417 -10.653 -5.517 -2.033 0.194 CAU 5QH 1 5QH CAV C2 C 0 1 N N N 22.962 -43.037 -10.212 -6.758 -1.372 0.796 CAV 5QH 2 5QH CAW C3 C 0 1 Y N N 22.950 -42.968 -8.806 -6.997 -0.035 0.142 CAW 5QH 3 5QH CBC C4 C 0 1 Y N N 23.707 -41.975 -8.160 -8.243 0.556 0.282 CBC 5QH 4 5QH CBB C5 C 0 1 Y N N 23.734 -41.869 -6.769 -8.503 1.781 -0.298 CBB 5QH 5 5QH CBA C6 C 0 1 Y N N 22.977 -42.754 -5.992 -7.516 2.423 -1.022 CBA 5QH 6 5QH CAZ C7 C 0 1 Y N N 22.216 -43.744 -6.616 -6.275 1.834 -1.163 CAZ 5QH 7 5QH CAX C8 C 0 1 Y N N 22.199 -43.861 -8.015 -6.013 0.603 -0.582 CAX 5QH 8 5QH CAY C9 C 0 1 N N N 21.427 -44.879 -8.580 -4.647 -0.003 -0.771 CAY 5QH 9 5QH NAT N1 N 0 1 N N N 21.478 -44.916 -10.053 -4.413 -1.061 0.217 NAT 5QH 10 5QH CAS C10 C 0 1 N N N 21.132 -46.259 -10.546 -3.123 -1.724 -0.016 CAS 5QH 11 5QH CAB C11 C 0 1 N N S 19.599 -46.461 -10.395 -1.985 -0.739 0.259 CAB 5QH 12 5QH OAA O1 O 0 1 N N N 18.931 -45.273 -10.751 -1.985 -0.388 1.645 OAA 5QH 13 5QH CAC C12 C 0 1 N N N 19.129 -47.630 -11.251 -0.649 -1.389 -0.103 CAC 5QH 14 5QH NAD N2 N 0 1 N N N 19.698 -48.769 -10.527 0.440 -0.445 0.161 NAD 5QH 15 5QH CAE C13 C 0 1 N N N 19.062 -49.436 -9.553 1.716 -0.803 -0.085 CAE 5QH 16 5QH OAF O2 O 0 1 N N N 17.894 -49.211 -9.233 1.964 -1.908 -0.526 OAF 5QH 17 5QH CAG C14 C 0 1 Y N N 19.810 -50.433 -8.898 2.816 0.149 0.182 CAG 5QH 18 5QH CAH C15 C 0 1 Y N N 21.192 -50.598 -9.095 4.135 -0.217 -0.077 CAH 5QH 19 5QH CAL C16 C 0 1 Y N N 19.155 -51.272 -7.994 2.534 1.420 0.689 CAL 5QH 20 5QH CAK C17 C 0 1 Y N N 19.841 -52.272 -7.305 3.560 2.309 0.937 CAK 5QH 21 5QH CAJ C18 C 0 1 Y N N 21.205 -52.433 -7.511 4.870 1.949 0.688 CAJ 5QH 22 5QH CAI C19 C 0 1 Y N N 21.883 -51.602 -8.400 5.164 0.685 0.177 CAI 5QH 23 5QH CAM C20 C 0 1 Y N N 23.249 -51.808 -8.569 6.571 0.303 -0.096 CAM 5QH 24 5QH NAN N3 N 0 1 Y N N 23.790 -51.717 -9.809 6.843 -0.899 -0.587 NAN 5QH 25 5QH CAO C21 C 0 1 Y N N 25.170 -51.925 -10.002 8.079 -1.278 -0.843 CAO 5QH 26 5QH CAP C22 C 0 1 Y N N 25.960 -52.238 -8.892 9.144 -0.428 -0.607 CAP 5QH 27 5QH CAQ C23 C 0 1 Y N N 25.411 -52.332 -7.611 8.904 0.838 -0.094 CAQ 5QH 28 5QH CAR C24 C 0 1 Y N N 24.045 -52.114 -7.447 7.596 1.211 0.160 CAR 5QH 29 5QH H1 H1 H 0 1 N N N 22.624 -44.439 -11.749 -5.247 -2.909 0.784 H1 5QH 30 5QH H2 H2 H 0 1 N N N 23.555 -45.055 -10.342 -5.723 -2.329 -0.834 H2 5QH 31 5QH H3 H3 H 0 1 N N N 23.943 -42.706 -10.584 -7.624 -2.014 0.635 H3 5QH 32 5QH H4 H4 H 0 1 N N N 22.177 -42.380 -10.615 -6.609 -1.230 1.866 H4 5QH 33 5QH H5 H5 H 0 1 N N N 24.281 -41.279 -8.754 -9.015 0.055 0.848 H5 5QH 34 5QH H6 H6 H 0 1 N N N 24.336 -41.108 -6.294 -9.476 2.238 -0.188 H6 5QH 35 5QH H7 H7 H 0 1 N N N 22.982 -42.671 -4.915 -7.714 3.382 -1.477 H7 5QH 36 5QH H8 H8 H 0 1 N N N 21.634 -44.428 -6.016 -5.504 2.336 -1.728 H8 5QH 37 5QH H9 H9 H 0 1 N N N 20.381 -44.732 -8.273 -4.575 -0.425 -1.774 H9 5QH 38 5QH H10 H10 H 0 1 N N N 21.790 -45.844 -8.196 -3.889 0.771 -0.652 H10 5QH 39 5QH H12 H12 H 0 1 N N N 21.666 -47.019 -9.957 -3.030 -2.582 0.649 H12 5QH 40 5QH H13 H13 H 0 1 N N N 21.415 -46.350 -11.605 -3.070 -2.060 -1.052 H13 5QH 41 5QH H14 H14 H 0 1 N N N 19.393 -46.702 -9.342 -2.128 0.159 -0.343 H14 5QH 42 5QH H15 H15 H 0 1 N N N 19.240 -44.560 -10.205 -1.862 -1.139 2.241 H15 5QH 43 5QH H16 H16 H 0 1 N N N 19.527 -47.565 -12.274 -0.506 -2.286 0.499 H16 5QH 44 5QH H17 H17 H 0 1 N N N 18.031 -47.685 -11.288 -0.649 -1.656 -1.160 H17 5QH 45 5QH H18 H18 H 0 1 N N N 20.619 -49.068 -10.775 0.243 0.437 0.513 H18 5QH 46 5QH H19 H19 H 0 1 N N N 21.721 -49.953 -9.781 4.358 -1.196 -0.473 H19 5QH 47 5QH H20 H20 H 0 1 N N N 18.096 -51.144 -7.825 1.512 1.707 0.886 H20 5QH 48 5QH H21 H21 H 0 1 N N N 19.315 -52.917 -6.616 3.337 3.291 1.329 H21 5QH 49 5QH H22 H22 H 0 1 N N N 21.742 -53.205 -6.980 5.668 2.649 0.884 H22 5QH 50 5QH H23 H23 H 0 1 N N N 25.608 -51.844 -10.986 8.262 -2.264 -1.242 H23 5QH 51 5QH H24 H24 H 0 1 N N N 27.017 -52.411 -9.028 10.154 -0.748 -0.820 H24 5QH 52 5QH H25 H25 H 0 1 N N N 26.035 -52.570 -6.762 9.720 1.519 0.100 H25 5QH 53 5QH H26 H26 H 0 1 N N N 23.599 -52.179 -6.466 7.372 2.191 0.556 H26 5QH 54 # 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 5QH CAC NAD SING N N 1 5QH CAC CAB SING N N 2 5QH OAA CAB SING N N 3 5QH CAU CAV SING N N 4 5QH CAU NAT SING N N 5 5QH CAS CAB SING N N 6 5QH CAS NAT SING N N 7 5QH NAD CAE SING N N 8 5QH CAV CAW SING N N 9 5QH NAT CAY SING N N 10 5QH CAO NAN DOUB Y N 11 5QH CAO CAP SING Y N 12 5QH NAN CAM SING Y N 13 5QH CAE OAF DOUB N N 14 5QH CAE CAG SING N N 15 5QH CAH CAG DOUB Y N 16 5QH CAH CAI SING Y N 17 5QH CAG CAL SING Y N 18 5QH CAP CAQ DOUB Y N 19 5QH CAW CBC DOUB Y N 20 5QH CAW CAX SING Y N 21 5QH CAY CAX SING N N 22 5QH CAM CAI SING N N 23 5QH CAM CAR DOUB Y N 24 5QH CAI CAJ DOUB Y N 25 5QH CBC CBB SING Y N 26 5QH CAX CAZ DOUB Y N 27 5QH CAL CAK DOUB Y N 28 5QH CAQ CAR SING Y N 29 5QH CAJ CAK SING Y N 30 5QH CBB CBA DOUB Y N 31 5QH CAZ CBA SING Y N 32 5QH CAU H1 SING N N 33 5QH CAU H2 SING N N 34 5QH CAV H3 SING N N 35 5QH CAV H4 SING N N 36 5QH CBC H5 SING N N 37 5QH CBB H6 SING N N 38 5QH CBA H7 SING N N 39 5QH CAZ H8 SING N N 40 5QH CAY H9 SING N N 41 5QH CAY H10 SING N N 42 5QH CAS H12 SING N N 43 5QH CAS H13 SING N N 44 5QH CAB H14 SING N N 45 5QH OAA H15 SING N N 46 5QH CAC H16 SING N N 47 5QH CAC H17 SING N N 48 5QH NAD H18 SING N N 49 5QH CAH H19 SING N N 50 5QH CAL H20 SING N N 51 5QH CAK H21 SING N N 52 5QH CAJ H22 SING N N 53 5QH CAO H23 SING N N 54 5QH CAP H24 SING N N 55 5QH CAQ H25 SING N N 56 5QH CAR H26 SING N N 57 # 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 5QH InChI InChI 1.03 "InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1" 5QH InChIKey InChI 1.03 IQOXVADYZAROMQ-QFIPXVFZSA-N 5QH SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3" 5QH SMILES CACTVS 3.385 "O[CH](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3" 5QH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)c4ccccn4)O" 5QH SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)c4ccccn4)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 5QH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5QH "Create component" 2015-11-10 RCSB 5QH "Initial release" 2016-02-24 RCSB #