data_7TO # _chem_comp.id 7TO _chem_comp.name "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 F3 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-06 _chem_comp.pdbx_modified_date 2012-10-19 _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 675.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TO _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 4GTO _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 7TO CAA CAA C 0 1 N N N -22.513 66.958 3.017 3.464 4.598 -3.445 CAA 7TO 1 7TO OBD OBD O 0 1 N N N -21.282 66.561 3.650 2.567 3.524 -3.731 OBD 7TO 2 7TO CBH CBH C 0 1 Y N N -20.665 67.625 4.238 1.943 2.942 -2.673 CBH 7TO 3 7TO CAR CAR C 0 1 Y N N -21.318 68.853 4.320 1.059 1.893 -2.879 CAR 7TO 4 7TO CAT CAT C 0 1 Y N N -20.687 69.930 4.923 0.426 1.304 -1.801 CAT 7TO 5 7TO CAQ CAQ C 0 1 Y N N -19.378 67.488 4.764 2.194 3.393 -1.385 CAQ 7TO 6 7TO CAS CAS C 0 1 Y N N -18.743 68.574 5.372 1.559 2.800 -0.311 CAS 7TO 7 7TO CBK CBK C 0 1 Y N N -19.397 69.807 5.436 0.673 1.758 -0.519 CBK 7TO 8 7TO SBT SBT S 0 1 N N N -18.673 71.238 6.180 -0.136 1.005 0.852 SBT 7TO 9 7TO OAF OAF O 0 1 N N N -17.822 70.840 7.351 -0.142 1.970 1.895 OAF 7TO 10 7TO OAG OAG O 0 1 N N N -19.801 72.094 6.675 -1.319 0.406 0.341 OAG 7TO 11 7TO NBP NBP N 0 1 N N N -17.706 72.236 5.189 0.830 -0.237 1.370 NBP 7TO 12 7TO CAZ CAZ C 0 1 N N N -18.383 72.856 4.024 1.865 -0.029 2.386 CAZ 7TO 13 7TO CBJ CBJ C 0 1 Y N N -18.878 71.865 2.983 3.169 0.327 1.729 CBJ 7TO 14 7TO CAX CAX C 0 1 Y N N -20.135 72.210 2.488 3.883 1.399 2.222 CAX 7TO 15 7TO CBF CBF C 0 1 Y N N -20.703 71.419 1.512 5.125 1.732 1.679 CBF 7TO 16 7TO CAK CAK C 0 1 N N N -21.984 71.716 0.970 5.865 2.846 2.191 CAK 7TO 17 7TO NAC NAC N 0 1 N N N -23.001 71.930 0.515 6.452 3.729 2.598 NAC 7TO 18 7TO CAL CAL C 0 1 Y N N -20.046 70.290 1.045 5.638 0.965 0.629 CAL 7TO 19 7TO CAU CAU C 0 1 Y N N -18.804 69.936 1.544 4.910 -0.084 0.128 CAU 7TO 20 7TO CBM CBM C 0 1 Y N N -18.207 70.734 2.522 3.655 -0.415 0.661 CBM 7TO 21 7TO NBO NBO N 0 1 N N N -16.991 70.331 2.917 2.986 -1.454 0.008 NBO 7TO 22 7TO CBA CBA C 0 1 N N N -16.554 68.926 2.716 3.932 -2.323 -0.704 CBA 7TO 23 7TO CBL CBL C 0 1 Y N N -15.793 68.794 1.387 3.171 -3.393 -1.445 CBL 7TO 24 7TO CAV CAV C 0 1 Y N N -15.788 69.657 0.364 2.748 -3.338 -2.722 CAV 7TO 25 7TO NBC NBC N 0 1 Y N N -15.014 69.159 -0.599 2.114 -4.487 -2.999 NBC 7TO 26 7TO CAW CAW C 0 1 Y N N -14.529 67.983 -0.180 2.127 -5.252 -1.941 CAW 7TO 27 7TO NBQ NBQ N 0 1 Y N N -15.012 67.775 1.036 2.782 -4.608 -0.950 NBQ 7TO 28 7TO CAB CAB C 0 1 N N N -14.722 66.568 1.886 3.023 -5.114 0.403 CAB 7TO 29 7TO CBB CBB C 0 1 N N N -16.004 71.265 3.496 2.083 -2.240 0.851 CBB 7TO 30 7TO CBN CBN C 0 1 N N R -16.342 71.685 4.950 0.685 -1.581 0.842 CBN 7TO 31 7TO CAY CAY C 0 1 N N N -15.264 72.628 5.557 -0.275 -2.389 1.717 CAY 7TO 32 7TO CBG CBG C 0 1 Y N N -15.259 74.144 5.228 -1.663 -1.813 1.606 CBG 7TO 33 7TO CAN CAN C 0 1 Y N N -15.968 75.086 5.985 -2.527 -2.277 0.632 CAN 7TO 34 7TO CAP CAP C 0 1 Y N N -15.902 76.459 5.669 -3.800 -1.751 0.528 CAP 7TO 35 7TO CAM CAM C 0 1 Y N N -14.461 74.613 4.184 -2.072 -0.824 2.482 CAM 7TO 36 7TO CAO CAO C 0 1 Y N N -14.399 75.981 3.872 -3.344 -0.295 2.383 CAO 7TO 37 7TO CBI CBI C 0 1 Y N N -15.104 76.936 4.613 -4.211 -0.755 1.402 CBI 7TO 38 7TO OBE OBE O 0 1 N N N -15.044 78.295 4.286 -5.463 -0.236 1.303 OBE 7TO 39 7TO SBS SBS S 0 1 N N N -13.810 79.124 4.553 -5.560 0.973 0.383 SBS 7TO 40 7TO OAD OAD O 0 1 N N N -13.797 80.327 3.663 -6.857 1.498 0.631 OAD 7TO 41 7TO OAE OAE O 0 1 N N N -12.516 78.401 4.339 -4.394 1.731 0.675 OAE 7TO 42 7TO CBR CBR C 0 1 N N N -13.856 79.778 6.259 -5.464 0.278 -1.290 CBR 7TO 43 7TO FAI FAI F 0 1 N N N -14.078 78.776 7.120 -5.545 1.311 -2.230 FAI 7TO 44 7TO FAJ FAJ F 0 1 N N N -12.698 80.395 6.505 -4.250 -0.400 -1.445 FAJ 7TO 45 7TO FAH FAH F 0 1 N N N -14.841 80.668 6.358 -6.524 -0.614 -1.486 FAH 7TO 46 7TO H1 H1 H 0 1 N N N -22.987 66.081 2.553 2.922 5.402 -2.947 H1 7TO 47 7TO H2 H2 H 0 1 N N N -23.191 67.385 3.770 4.263 4.241 -2.794 H2 7TO 48 7TO H3 H3 H 0 1 N N N -22.301 67.712 2.245 3.893 4.971 -4.375 H3 7TO 49 7TO H4 H4 H 0 1 N N N -22.313 68.966 3.915 0.865 1.538 -3.880 H4 7TO 50 7TO H5 H5 H 0 1 N N N -21.202 70.877 4.996 -0.263 0.488 -1.961 H5 7TO 51 7TO H6 H6 H 0 1 N N N -18.871 66.537 4.700 2.886 4.206 -1.222 H6 7TO 52 7TO H7 H7 H 0 1 N N N -17.753 68.461 5.790 1.754 3.150 0.692 H7 7TO 53 7TO H8 H8 H 0 1 N N N -17.672 73.540 3.537 1.562 0.781 3.050 H8 7TO 54 7TO H9 H9 H 0 1 N N N -19.247 73.428 4.393 1.992 -0.943 2.966 H9 7TO 55 7TO H10 H10 H 0 1 N N N -20.654 73.080 2.862 3.478 1.986 3.033 H10 7TO 56 7TO H11 H11 H 0 1 N N N -20.509 69.680 0.283 6.607 1.198 0.212 H11 7TO 57 7TO H12 H12 H 0 1 N N N -18.302 69.052 1.180 5.309 -0.664 -0.691 H12 7TO 58 7TO H13 H13 H 0 1 N N N -17.437 68.270 2.696 4.508 -1.730 -1.414 H13 7TO 59 7TO H14 H14 H 0 1 N N N -15.894 68.628 3.544 4.608 -2.789 0.013 H14 7TO 60 7TO H15 H15 H 0 1 N N N -16.320 70.596 0.326 2.894 -2.514 -3.404 H15 7TO 61 7TO H16 H16 H 0 1 N N N -13.869 67.328 -0.729 1.691 -6.237 -1.871 H16 7TO 62 7TO H17 H17 H 0 1 N N N -15.253 66.658 2.845 3.909 -5.749 0.401 H17 7TO 63 7TO H18 H18 H 0 1 N N N -15.061 65.661 1.363 3.179 -4.275 1.082 H18 7TO 64 7TO H19 H19 H 0 1 N N N -13.640 66.502 2.071 2.162 -5.694 0.734 H19 7TO 65 7TO H20 H20 H 0 1 N N N -15.018 70.778 3.493 2.010 -3.255 0.461 H20 7TO 66 7TO H21 H21 H 0 1 N N N -15.969 72.169 2.870 2.465 -2.265 1.872 H21 7TO 67 7TO H22 H22 H 0 1 N N N -16.282 70.759 5.541 0.305 -1.535 -0.179 H22 7TO 68 7TO H23 H23 H 0 1 N N N -15.354 72.544 6.650 -0.284 -3.427 1.384 H23 7TO 69 7TO H24 H24 H 0 1 N N N -14.288 72.235 5.238 0.055 -2.344 2.755 H24 7TO 70 7TO H25 H25 H 0 1 N N N -16.571 74.758 6.819 -2.207 -3.053 -0.048 H25 7TO 71 7TO H26 H26 H 0 1 N N N -16.478 77.162 6.252 -4.474 -2.114 -0.233 H26 7TO 72 7TO H27 H27 H 0 1 N N N -13.880 73.911 3.605 -1.396 -0.465 3.245 H27 7TO 73 7TO H28 H28 H 0 1 N N N -13.792 76.304 3.039 -3.663 0.478 3.067 H28 7TO 74 # 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 7TO NBC CAW DOUB Y N 1 7TO NBC CAV SING Y N 2 7TO CAW NBQ SING Y N 3 7TO CAV CBL DOUB Y N 4 7TO NAC CAK TRIP N N 5 7TO CAK CBF SING N N 6 7TO NBQ CBL SING Y N 7 7TO NBQ CAB SING N N 8 7TO CAL CBF DOUB Y N 9 7TO CAL CAU SING Y N 10 7TO CBL CBA SING N N 11 7TO CBF CAX SING Y N 12 7TO CAU CBM DOUB Y N 13 7TO CAX CBJ DOUB Y N 14 7TO CBM NBO SING N N 15 7TO CBM CBJ SING Y N 16 7TO CBA NBO SING N N 17 7TO NBO CBB SING N N 18 7TO CBJ CAZ SING N N 19 7TO CAA OBD SING N N 20 7TO CBB CBN SING N N 21 7TO OBD CBH SING N N 22 7TO OAD SBS DOUB N N 23 7TO CAO CAM DOUB Y N 24 7TO CAO CBI SING Y N 25 7TO CAZ NBP SING N N 26 7TO CAM CBG SING Y N 27 7TO CBH CAR DOUB Y N 28 7TO CBH CAQ SING Y N 29 7TO OBE SBS SING N N 30 7TO OBE CBI SING N N 31 7TO CAR CAT SING Y N 32 7TO OAE SBS DOUB N N 33 7TO SBS CBR SING N N 34 7TO CBI CAP DOUB Y N 35 7TO CAQ CAS DOUB Y N 36 7TO CAT CBK DOUB Y N 37 7TO CBN NBP SING N N 38 7TO CBN CAY SING N N 39 7TO NBP SBT SING N N 40 7TO CBG CAY SING N N 41 7TO CBG CAN DOUB Y N 42 7TO CAS CBK SING Y N 43 7TO CBK SBT SING N N 44 7TO CAP CAN SING Y N 45 7TO SBT OAG DOUB N N 46 7TO SBT OAF DOUB N N 47 7TO CBR FAH SING N N 48 7TO CBR FAJ SING N N 49 7TO CBR FAI SING N N 50 7TO CAA H1 SING N N 51 7TO CAA H2 SING N N 52 7TO CAA H3 SING N N 53 7TO CAR H4 SING N N 54 7TO CAT H5 SING N N 55 7TO CAQ H6 SING N N 56 7TO CAS H7 SING N N 57 7TO CAZ H8 SING N N 58 7TO CAZ H9 SING N N 59 7TO CAX H10 SING N N 60 7TO CAL H11 SING N N 61 7TO CAU H12 SING N N 62 7TO CBA H13 SING N N 63 7TO CBA H14 SING N N 64 7TO CAV H15 SING N N 65 7TO CAW H16 SING N N 66 7TO CAB H17 SING N N 67 7TO CAB H18 SING N N 68 7TO CAB H19 SING N N 69 7TO CBB H20 SING N N 70 7TO CBB H21 SING N N 71 7TO CBN H22 SING N N 72 7TO CAY H23 SING N N 73 7TO CAY H24 SING N N 74 7TO CAN H25 SING N N 75 7TO CAP H26 SING N N 76 7TO CAM H27 SING N N 77 7TO CAO H28 SING N N 78 # 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 7TO SMILES ACDLabs 12.01 "FC(F)(F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5" 7TO InChI InChI 1.03 "InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1" 7TO InChIKey InChI 1.03 UWPNBUBRZHEORK-XMMPIXPASA-N 7TO SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N" 7TO SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N" 7TO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F" 7TO SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F" # 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 7TO "SYSTEMATIC NAME" ACDLabs 12.01 "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate" 7TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[[(3R)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] tris(fluoranyl)methanesulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7TO "Create component" 2012-09-06 PDBJ 7TO "Initial release" 2012-10-19 RCSB #