data_1T7 # _chem_comp.id 1T7 _chem_comp.name ;3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-04 _chem_comp.pdbx_modified_date 2014-02-07 _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 462.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1T7 _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 4NA9 _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 1T7 C1 C1 C 0 1 Y N N 8.854 40.297 22.859 -4.745 0.770 0.472 C1 1T7 1 1T7 C2 C2 C 0 1 Y N N 8.763 41.688 22.909 -4.759 2.072 0.963 C2 1T7 2 1T7 C3 C3 C 0 1 Y N N 9.899 42.481 22.747 -5.865 2.542 1.643 C3 1T7 3 1T7 C4 C4 C 0 1 Y N N 11.130 41.897 22.510 -6.965 1.725 1.842 C4 1T7 4 1T7 C5 C5 C 0 1 Y N N 11.239 40.519 22.428 -6.971 0.432 1.363 C5 1T7 5 1T7 C6 C6 C 0 1 Y N N 10.104 39.717 22.590 -5.864 -0.059 0.668 C6 1T7 6 1T7 C7 C7 C 0 1 Y N N 8.211 35.654 28.044 2.971 -0.383 0.507 C7 1T7 7 1T7 C8 C8 C 0 1 Y N N 8.742 35.408 26.770 2.237 -1.530 0.231 C8 1T7 8 1T7 N9 N9 N 0 1 N N N 8.164 35.986 25.643 0.863 -1.460 0.000 N9 1T7 9 1T7 C10 C10 C 0 1 N N S 6.913 36.741 25.750 0.145 -0.225 0.341 C10 1T7 10 1T7 C11 C11 C 0 1 N N N 6.989 37.598 27.025 0.980 0.958 -0.167 C11 1T7 11 1T7 C12 C12 C 0 1 N N R 7.097 36.659 28.251 2.317 0.972 0.574 C12 1T7 12 1T7 C13 C13 C 0 1 Y N N 9.594 33.875 28.952 4.965 -1.719 0.679 C13 1T7 13 1T7 C14 C14 C 0 1 Y N N 10.081 33.623 27.672 4.224 -2.868 0.398 C14 1T7 14 1T7 C15 C15 C 0 1 Y N N 9.699 34.409 26.601 2.868 -2.770 0.179 C15 1T7 15 1T7 C16 C16 C 0 1 Y N N 8.673 34.901 29.125 4.330 -0.478 0.732 C16 1T7 16 1T7 C17 C17 C 0 1 N N N 9.982 33.029 30.138 6.420 -1.817 0.921 C17 1T7 17 1T7 N18 N18 N 0 1 N N N 10.665 31.835 29.923 7.047 -3.043 0.869 N18 1T7 18 1T7 N19 N19 N 0 1 N N N 9.748 33.506 31.361 7.111 -0.743 1.183 N19 1T7 19 1T7 C20 C20 C 0 1 Y N N 7.371 37.652 29.373 3.228 1.997 -0.050 C20 1T7 20 1T7 C21 C21 C 0 1 Y N N 6.751 37.677 24.573 -1.206 -0.219 -0.327 C21 1T7 21 1T7 C22 C22 C 0 1 Y N N 7.794 38.511 24.211 -2.309 0.255 0.356 C22 1T7 22 1T7 C23 C23 C 0 1 Y N N 7.667 39.463 23.206 -3.560 0.262 -0.259 C23 1T7 23 1T7 C24 C24 C 0 1 Y N N 6.447 39.554 22.529 -3.694 -0.211 -1.563 C24 1T7 24 1T7 C25 C25 C 0 1 Y N N 5.378 38.709 22.854 -2.581 -0.686 -2.241 C25 1T7 25 1T7 C26 C26 C 0 1 Y N N 5.548 37.785 23.885 -1.337 -0.683 -1.622 C26 1T7 26 1T7 C27 C27 C 0 1 Y N N 8.656 38.106 29.643 3.687 3.063 0.701 C27 1T7 27 1T7 C28 C28 C 0 1 Y N N 8.862 39.193 30.487 4.523 4.003 0.129 C28 1T7 28 1T7 C29 C29 C 0 1 Y N N 7.788 39.825 31.078 4.901 3.877 -1.195 C29 1T7 29 1T7 C30 C30 C 0 1 Y N N 6.511 39.361 30.845 4.443 2.810 -1.946 C30 1T7 30 1T7 C31 C31 C 0 1 Y N N 6.304 38.272 30.008 3.611 1.868 -1.372 C31 1T7 31 1T7 N32 N32 N 0 1 N N N 4.171 38.759 22.148 -2.710 -1.162 -3.548 N32 1T7 32 1T7 C33 C33 C 0 1 N N N 10.245 38.251 22.391 -5.864 -1.441 0.153 C33 1T7 33 1T7 O34 O34 O 0 1 N N N 11.051 37.661 23.231 -6.981 -2.191 0.236 O34 1T7 34 1T7 O35 O35 O 0 1 N N N 9.531 37.663 21.586 -4.858 -1.903 -0.346 O35 1T7 35 1T7 H36 H36 H 0 1 N N N 7.804 42.156 23.075 -3.905 2.715 0.812 H36 1T7 36 1T7 H37 H37 H 0 1 N N N 9.817 43.556 22.807 -5.871 3.553 2.023 H37 1T7 37 1T7 H38 H38 H 0 1 N N N 12.007 42.516 22.389 -7.825 2.103 2.376 H38 1T7 38 1T7 H39 H39 H 0 1 N N N 12.200 40.063 22.239 -7.832 -0.200 1.522 H39 1T7 39 1T7 H40 H40 H 0 1 N N N 7.995 35.243 24.995 0.388 -2.216 -0.380 H40 1T7 40 1T7 H41 H41 H 0 1 N N N 6.051 36.060 25.812 0.024 -0.154 1.421 H41 1T7 41 1T7 H42 H42 H 0 1 N N N 7.873 38.250 26.980 1.157 0.848 -1.237 H42 1T7 42 1T7 H43 H43 H 0 1 N N N 6.082 38.215 27.110 0.447 1.890 0.023 H43 1T7 43 1T7 H44 H44 H 0 1 N N N 6.139 36.145 28.419 2.142 1.237 1.617 H44 1T7 44 1T7 H45 H45 H 0 1 N N N 10.766 32.803 27.514 4.711 -3.831 0.357 H45 1T7 45 1T7 H46 H46 H 0 1 N N N 10.144 34.248 25.630 2.292 -3.659 -0.034 H46 1T7 46 1T7 H47 H47 H 0 1 N N N 8.307 35.121 30.117 4.903 0.411 0.949 H47 1T7 47 1T7 H48 H48 H 0 1 N N N 10.999 31.303 30.701 6.532 -3.842 0.673 H48 1T7 48 1T7 H50 H50 H 0 1 N N N 10.118 32.909 32.073 8.066 -0.807 1.342 H50 1T7 49 1T7 H51 H51 H 0 1 N N N 8.739 38.419 24.727 -2.202 0.621 1.366 H51 1T7 50 1T7 H52 H52 H 0 1 N N N 6.327 40.286 21.744 -4.662 -0.213 -2.043 H52 1T7 51 1T7 H53 H53 H 0 1 N N N 4.726 37.139 24.155 -0.471 -1.053 -2.151 H53 1T7 52 1T7 H54 H54 H 0 1 N N N 9.504 37.610 29.193 3.392 3.162 1.735 H54 1T7 53 1T7 H55 H55 H 0 1 N N N 9.865 39.543 30.680 4.881 4.836 0.715 H55 1T7 54 1T7 H56 H56 H 0 1 N N N 7.947 40.679 31.720 5.554 4.611 -1.643 H56 1T7 55 1T7 H57 H57 H 0 1 N N N 5.668 39.846 31.315 4.738 2.712 -2.980 H57 1T7 56 1T7 H58 H58 H 0 1 N N N 5.301 37.904 29.850 3.256 1.033 -1.958 H58 1T7 57 1T7 H60 H60 H 0 1 N N N 3.536 38.085 22.525 -3.578 -1.160 -3.982 H60 1T7 58 1T7 H59 H59 H 0 1 N N N 3.774 39.673 22.230 -1.932 -1.494 -4.023 H59 1T7 59 1T7 H61 H61 H 0 1 N N N 10.994 36.720 23.117 -6.932 -3.091 -0.115 H61 1T7 60 1T7 H49 H49 H 0 1 N N N 10.821 31.509 28.991 8.001 -3.108 1.027 H49 1T7 61 # 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 1T7 O35 C33 DOUB N N 1 1T7 N32 C25 SING N N 2 1T7 C33 C6 SING N N 3 1T7 C33 O34 SING N N 4 1T7 C5 C4 DOUB Y N 5 1T7 C5 C6 SING Y N 6 1T7 C4 C3 SING Y N 7 1T7 C24 C25 DOUB Y N 8 1T7 C24 C23 SING Y N 9 1T7 C6 C1 DOUB Y N 10 1T7 C3 C2 DOUB Y N 11 1T7 C25 C26 SING Y N 12 1T7 C1 C2 SING Y N 13 1T7 C1 C23 SING N N 14 1T7 C23 C22 DOUB Y N 15 1T7 C26 C21 DOUB Y N 16 1T7 C22 C21 SING Y N 17 1T7 C21 C10 SING N N 18 1T7 N9 C10 SING N N 19 1T7 N9 C8 SING N N 20 1T7 C10 C11 SING N N 21 1T7 C15 C8 DOUB Y N 22 1T7 C15 C14 SING Y N 23 1T7 C8 C7 SING Y N 24 1T7 C11 C12 SING N N 25 1T7 C14 C13 DOUB Y N 26 1T7 C7 C12 SING N N 27 1T7 C7 C16 DOUB Y N 28 1T7 C12 C20 SING N N 29 1T7 C13 C16 SING Y N 30 1T7 C13 C17 SING N N 31 1T7 C20 C27 DOUB Y N 32 1T7 C20 C31 SING Y N 33 1T7 C27 C28 SING Y N 34 1T7 N18 C17 SING N N 35 1T7 C31 C30 DOUB Y N 36 1T7 C17 N19 DOUB N N 37 1T7 C28 C29 DOUB Y N 38 1T7 C30 C29 SING Y N 39 1T7 C2 H36 SING N N 40 1T7 C3 H37 SING N N 41 1T7 C4 H38 SING N N 42 1T7 C5 H39 SING N N 43 1T7 N9 H40 SING N N 44 1T7 C10 H41 SING N N 45 1T7 C11 H42 SING N N 46 1T7 C11 H43 SING N N 47 1T7 C12 H44 SING N N 48 1T7 C14 H45 SING N N 49 1T7 C15 H46 SING N N 50 1T7 C16 H47 SING N N 51 1T7 N18 H48 SING N N 52 1T7 N19 H50 SING N N 53 1T7 C22 H51 SING N N 54 1T7 C24 H52 SING N N 55 1T7 C26 H53 SING N N 56 1T7 C27 H54 SING N N 57 1T7 C28 H55 SING N N 58 1T7 C29 H56 SING N N 59 1T7 C30 H57 SING N N 60 1T7 C31 H58 SING N N 61 1T7 N32 H60 SING N N 62 1T7 N32 H59 SING N N 63 1T7 O34 H61 SING N N 64 1T7 N18 H49 SING N N 65 # 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 1T7 SMILES ACDLabs 12.01 "O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5" 1T7 InChI InChI 1.03 "InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1" 1T7 InChIKey InChI 1.03 XUJJWQQLMFLJKO-SQHAQQRYSA-N 1T7 SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O" 1T7 SMILES CACTVS 3.385 "NC(=N)c1ccc2N[CH](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O" 1T7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\c1ccc2c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4ccccc4C(=O)O)c5ccccc5)/N" 1T7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc(cc(c4)N)c5ccccc5C(=O)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 1T7 "SYSTEMATIC NAME" ACDLabs 12.01 ;3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid ; 1T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-azanyl-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1T7 "Create component" 2013-11-04 RCSB 1T7 "Initial release" 2014-02-12 RCSB #