data_S48 # _chem_comp.id S48 _chem_comp.name "METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 534.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S48 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2IEJ _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 S48 CAB CAB C 0 1 N N N 21.486 136.286 -5.164 -0.643 -5.107 -8.381 CAB S48 1 S48 NBJ NBJ N 0 1 Y N N 20.553 135.276 -4.555 -0.964 -5.748 -7.129 NBJ S48 2 S48 CAR CAR C 0 1 Y N N 19.258 135.243 -4.829 -2.211 -5.888 -6.588 CAR S48 3 S48 CAP CAP C 0 1 Y N N 20.860 134.309 -3.680 -0.075 -6.327 -6.266 CAP S48 4 S48 NAX NAX N 0 1 Y N N 19.731 133.635 -3.394 -0.676 -6.826 -5.209 NAX S48 5 S48 CBE CBE C 0 1 Y N N 18.780 134.237 -4.098 -1.961 -6.538 -5.448 CBE S48 6 S48 SBL SBL S 0 1 N N N 17.119 133.803 -4.140 -3.202 -7.019 -4.280 SBL S48 7 S48 OAE OAE O 0 1 N N N 16.986 132.437 -4.765 -4.299 -7.600 -5.031 OAE S48 8 S48 OAF OAF O 0 1 N N N 16.365 134.837 -4.947 -2.545 -7.806 -3.253 OAF S48 9 S48 N N N 0 1 N N S 16.377 133.820 -2.682 -3.701 -5.508 -3.616 N S48 10 S48 CA CA C 0 1 N N N 16.119 132.455 -2.178 -5.011 -5.453 -2.922 CA S48 11 S48 C C C 0 1 N N N 14.670 132.232 -2.647 -6.157 -5.100 -3.841 C S48 12 S48 O O O 0 1 N N N 14.047 133.161 -3.172 -5.991 -4.879 -5.036 O S48 13 S48 OAY OAY O 0 1 N N N 14.099 131.018 -2.505 -7.352 -5.061 -3.190 OAY S48 14 S48 CAA CAA C 0 1 N N N 12.703 130.881 -2.787 -8.489 -4.731 -3.995 CAA S48 15 S48 CBG CBG C 0 1 N N S 16.759 134.888 -1.751 -2.677 -4.684 -2.931 CBG S48 16 S48 CAV CAV C 0 1 N N N 17.701 134.469 -0.628 -2.635 -5.049 -1.452 CAV S48 17 S48 CAS CAS C 0 1 N N N 15.418 135.429 -1.180 -3.033 -3.209 -3.083 CAS S48 18 S48 CBC CBC C 0 1 Y N N 15.607 136.382 -0.004 -2.163 -2.347 -2.200 CBC S48 19 S48 CAQ CAQ C 0 1 Y N N 14.548 137.246 0.320 -2.051 -0.980 -2.510 CAQ S48 20 S48 CBB CBB C 0 1 Y N N 14.637 138.127 1.423 -1.275 -0.137 -1.723 CBB S48 21 S48 CBA CBA C 0 1 Y N N 13.576 139.026 1.731 -1.163 1.268 -2.052 CBA S48 22 S48 CAJ CAJ C 0 1 Y N N 12.233 138.748 1.451 -2.071 2.184 -1.520 CAJ S48 23 S48 CAH CAH C 0 1 Y N N 11.218 139.687 1.735 -1.963 3.538 -1.837 CAH S48 24 S48 CAG CAG C 0 1 Y N N 11.554 140.938 2.277 -0.947 3.976 -2.685 CAG S48 25 S48 CAI CAI C 0 1 Y N N 12.890 141.242 2.531 -0.039 3.061 -3.218 CAI S48 26 S48 CAK CAK C 0 1 Y N N 13.890 140.297 2.256 -0.147 1.707 -2.901 CAK S48 27 S48 CAL CAL C 0 1 Y N N 15.837 138.155 2.143 -0.610 -0.652 -0.619 CAL S48 28 S48 CAM CAM C 0 1 Y N N 16.905 137.313 1.802 -0.727 -2.008 -0.298 CAM S48 29 S48 CBF CBF C 0 1 Y N N 16.797 136.429 0.715 -1.511 -2.890 -1.067 CBF S48 30 S48 NBH NBH N 0 1 N N N 17.877 135.569 0.334 -1.633 -4.245 -0.754 NBH S48 31 S48 CAU CAU C 0 1 N N N 19.223 135.761 0.916 -1.035 -4.799 0.453 CAU S48 32 S48 CBD CBD C 0 1 Y N N 19.380 134.817 2.121 0.383 -5.236 0.228 CBD S48 33 S48 CAN CAN C 0 1 Y N N 18.409 134.106 2.723 1.157 -5.192 -0.885 CAN S48 34 S48 NAW NAW N 0 1 Y N N 18.947 133.411 3.723 2.401 -5.708 -0.619 NAW S48 35 S48 CAO CAO C 0 1 Y N N 20.259 133.692 3.767 2.357 -6.053 0.648 CAO S48 36 S48 NBK NBK N 0 1 Y N N 20.509 134.548 2.777 1.139 -5.782 1.206 NBK S48 37 S48 CAC CAC C 0 1 N N N 21.878 135.106 2.450 0.764 -6.040 2.576 CAC S48 38 S48 HAB1 1HAB H 0 0 N N N 21.714 137.068 -4.425 -0.505 -5.887 -9.134 HAB1 S48 39 S48 HAB2 2HAB H 0 0 N N N 22.418 135.787 -5.469 -1.459 -4.438 -8.668 HAB2 S48 40 S48 HAB3 3HAB H 0 0 N N N 21.009 136.742 -6.044 0.274 -4.522 -8.263 HAB3 S48 41 S48 HAR HAR H 0 1 N N N 18.710 135.890 -5.498 -3.100 -5.513 -7.076 HAR S48 42 S48 HAP HAP H 0 1 N N N 21.841 134.106 -3.276 0.988 -6.353 -6.459 HAP S48 43 S48 HA1 1HA H 0 1 N N N 16.814 131.715 -2.601 -5.196 -6.438 -2.487 HA1 S48 44 S48 HA2 2HA H 0 1 N N N 16.261 132.343 -1.093 -4.935 -4.695 -2.138 HA2 S48 45 S48 HAA1 1HAA H 0 0 N N N 12.139 130.846 -1.843 -8.581 -5.454 -4.809 HAA1 S48 46 S48 HAA2 2HAA H 0 0 N N N 12.364 131.740 -3.385 -8.369 -3.724 -4.400 HAA2 S48 47 S48 HAA3 3HAA H 0 0 N N N 12.532 129.952 -3.350 -9.387 -4.768 -3.374 HAA3 S48 48 S48 HBG HBG H 0 1 N N N 17.343 135.645 -2.294 -1.705 -4.888 -3.397 HBG S48 49 S48 HAV1 1HAV H 0 0 N N N 17.276 133.599 -0.107 -3.616 -4.899 -0.982 HAV1 S48 50 S48 HAV2 2HAV H 0 0 N N N 18.680 134.214 -1.060 -2.396 -6.115 -1.344 HAV2 S48 51 S48 HAS1 1HAS H 0 0 N N N 14.896 135.971 -1.982 -4.082 -3.034 -2.812 HAS1 S48 52 S48 HAS2 2HAS H 0 0 N N N 14.844 134.565 -0.814 -2.914 -2.917 -4.134 HAS2 S48 53 S48 HAQ HAQ H 0 1 N N N 13.652 137.238 -0.283 -2.570 -0.567 -3.372 HAQ S48 54 S48 HAJ HAJ H 0 1 N N N 11.969 137.798 1.010 -2.868 1.857 -0.856 HAJ S48 55 S48 HAH HAH H 0 1 N N N 10.185 139.444 1.536 -2.669 4.251 -1.422 HAH S48 56 S48 HAG HAG H 0 1 N N N 10.782 141.660 2.496 -0.863 5.030 -2.932 HAG S48 57 S48 HAI HAI H 0 1 N N N 13.156 142.206 2.940 0.752 3.402 -3.879 HAI S48 58 S48 HAK HAK H 0 1 N N N 14.922 140.548 2.450 0.568 1.005 -3.323 HAK S48 59 S48 HAL HAL H 0 1 N N N 15.942 138.836 2.975 0.000 0.002 -0.003 HAL S48 60 S48 HAM HAM H 0 1 N N N 17.817 137.344 2.379 -0.188 -2.365 0.578 HAM S48 61 S48 HAU1 1HAU H 0 0 N N N 19.990 135.530 0.162 -1.653 -5.644 0.778 HAU1 S48 62 S48 HAU2 2HAU H 0 0 N N N 19.345 136.805 1.240 -1.092 -4.035 1.236 HAU2 S48 63 S48 HAN HAN H 0 1 N N N 17.366 134.100 2.442 0.903 -4.823 -1.868 HAN S48 64 S48 HAO HAO H 0 1 N N N 20.976 133.298 4.472 3.166 -6.500 1.210 HAO S48 65 S48 HAC1 1HAC H 0 0 N N N 21.969 135.241 1.362 0.899 -5.115 3.143 HAC1 S48 66 S48 HAC2 2HAC H 0 0 N N N 22.008 136.076 2.952 -0.280 -6.362 2.614 HAC2 S48 67 S48 HAC3 3HAC H 0 0 N N N 22.652 134.406 2.798 1.398 -6.834 2.981 HAC3 S48 68 # 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 S48 CAB NBJ SING N N 1 S48 CAB HAB1 SING N N 2 S48 CAB HAB2 SING N N 3 S48 CAB HAB3 SING N N 4 S48 NBJ CAR SING Y N 5 S48 NBJ CAP SING Y N 6 S48 CAR CBE DOUB Y N 7 S48 CAR HAR SING N N 8 S48 CAP NAX DOUB Y N 9 S48 CAP HAP SING N N 10 S48 NAX CBE SING Y N 11 S48 CBE SBL SING N N 12 S48 SBL OAF DOUB N N 13 S48 SBL OAE DOUB N N 14 S48 SBL N SING N N 15 S48 N CA SING N N 16 S48 N CBG SING N N 17 S48 CA C SING N N 18 S48 CA HA1 SING N N 19 S48 CA HA2 SING N N 20 S48 C O DOUB N N 21 S48 C OAY SING N N 22 S48 OAY CAA SING N N 23 S48 CAA HAA1 SING N N 24 S48 CAA HAA2 SING N N 25 S48 CAA HAA3 SING N N 26 S48 CBG CAS SING N N 27 S48 CBG CAV SING N N 28 S48 CBG HBG SING N N 29 S48 CAV NBH SING N N 30 S48 CAV HAV1 SING N N 31 S48 CAV HAV2 SING N N 32 S48 CAS CBC SING N N 33 S48 CAS HAS1 SING N N 34 S48 CAS HAS2 SING N N 35 S48 CBC CAQ DOUB Y N 36 S48 CBC CBF SING Y N 37 S48 CAQ CBB SING Y N 38 S48 CAQ HAQ SING N N 39 S48 CBB CBA SING Y N 40 S48 CBB CAL DOUB Y N 41 S48 CBA CAJ DOUB Y N 42 S48 CBA CAK SING Y N 43 S48 CAJ CAH SING Y N 44 S48 CAJ HAJ SING N N 45 S48 CAH CAG DOUB Y N 46 S48 CAH HAH SING N N 47 S48 CAG CAI SING Y N 48 S48 CAG HAG SING N N 49 S48 CAI CAK DOUB Y N 50 S48 CAI HAI SING N N 51 S48 CAK HAK SING N N 52 S48 CAL CAM SING Y N 53 S48 CAL HAL SING N N 54 S48 CAM CBF DOUB Y N 55 S48 CAM HAM SING N N 56 S48 CBF NBH SING N N 57 S48 NBH CAU SING N N 58 S48 CAU CBD SING N N 59 S48 CAU HAU1 SING N N 60 S48 CAU HAU2 SING N N 61 S48 CBD CAN DOUB Y N 62 S48 CBD NBK SING Y N 63 S48 CAN NAW SING Y N 64 S48 CAN HAN SING N N 65 S48 NAW CAO DOUB Y N 66 S48 CAO NBK SING Y N 67 S48 CAO HAO SING N N 68 S48 NBK CAC SING N N 69 S48 CAC HAC1 SING N N 70 S48 CAC HAC2 SING N N 71 S48 CAC HAC3 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 S48 SMILES ACDLabs 10.04 "O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC" S48 SMILES_CANONICAL CACTVS 3.341 "COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5" S48 SMILES CACTVS 3.341 "COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5" S48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)OC)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5" S48 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)S(=O)(=O)N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5" S48 InChI InChI 1.03 "InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1" S48 InChIKey InChI 1.03 AXHJABJJHXFRSM-QHCPKHFHSA-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 S48 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate" S48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[[(3S)-1-[(3-methylimidazol-4-yl)methyl]-6-phenyl-3,4-dihydro-2H-quinolin-3-yl]-(1-methylimidazol-4-yl)sulfonyl-amino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S48 "Create component" 2006-09-21 PDBJ S48 "Modify aromatic_flag" 2011-06-04 RCSB S48 "Modify descriptor" 2011-06-04 RCSB #