data_7S4 # _chem_comp.id 7S4 _chem_comp.name "N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "antagonist A740003" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 474.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7S4 _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 5U1U _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 7S4 C10 C1 C 0 1 Y N N -13.623 -6.481 -10.149 -3.249 -1.000 0.874 C10 7S4 1 7S4 C13 C2 C 0 1 Y N N -12.473 -6.268 -7.629 -5.001 1.134 0.661 C13 7S4 2 7S4 C15 C3 C 0 1 Y N N -14.176 -5.627 -9.204 -3.193 0.036 1.788 C15 7S4 3 7S4 C17 C4 C 0 1 N N N -10.633 -5.537 -6.293 -5.745 3.217 1.535 C17 7S4 4 7S4 C21 C5 C 0 1 N N N -15.255 -3.340 -15.683 2.648 -0.899 0.776 C21 7S4 5 7S4 C26 C6 C 0 1 Y N N -17.121 -2.638 -17.157 2.502 1.444 0.316 C26 7S4 6 7S4 C28 C7 C 0 1 Y N N -19.303 -3.223 -18.024 3.051 3.126 1.947 C28 7S4 7 7S4 C01 C8 C 0 1 N N N -12.633 -2.505 -11.983 0.608 -3.896 -2.422 C01 7S4 8 7S4 C02 C9 C 0 1 N N N -12.440 -2.710 -13.473 1.669 -3.618 -1.356 C02 7S4 9 7S4 C03 C10 C 0 1 N N N -12.627 -1.383 -14.173 1.854 -4.863 -0.485 C03 7S4 10 7S4 C04 C11 C 0 1 N N N -11.033 -3.213 -13.722 2.995 -3.269 -2.034 C04 7S4 11 7S4 C05 C12 C 0 1 N N R -13.447 -3.731 -13.995 1.219 -2.446 -0.481 C05 7S4 12 7S4 N06 N1 N 0 1 N N N -14.092 -4.557 -13.027 -0.051 -2.781 0.169 N06 7S4 13 7S4 C07 C13 C 0 1 N N N -13.505 -5.771 -12.561 -1.048 -1.875 0.205 C07 7S4 14 7S4 O08 O1 O 0 1 N N N -12.427 -6.136 -12.980 -0.940 -0.829 -0.399 O08 7S4 15 7S4 C09 C14 C 0 1 N N N -14.251 -6.596 -11.530 -2.298 -2.163 0.997 C09 7S4 16 7S4 C11 C15 C 0 1 Y N N -12.497 -7.226 -9.836 -4.179 -0.975 -0.148 C11 7S4 17 7S4 C12 C16 C 0 1 Y N N -11.923 -7.122 -8.576 -5.058 0.091 -0.259 C12 7S4 18 7S4 C14 C17 C 0 1 Y N N -13.602 -5.523 -7.944 -4.066 1.102 1.683 C14 7S4 19 7S4 O16 O2 O 0 1 N N N -11.901 -6.158 -6.344 -5.861 2.182 0.556 O16 7S4 20 7S4 O18 O3 O 0 1 N N N -10.782 -7.885 -8.273 -5.974 0.117 -1.264 O18 7S4 21 7S4 C19 C18 C 0 1 N N N -11.045 -9.255 -8.074 -5.975 -0.987 -2.170 C19 7S4 22 7S4 N20 N2 N 0 1 N N N -14.523 -3.027 -14.621 2.235 -2.180 0.540 N20 7S4 23 7S4 N22 N3 N 0 1 N N N -15.134 -4.494 -16.529 3.503 -0.650 1.752 N22 7S4 24 7S4 C23 C19 C 0 1 N N N -14.197 -5.556 -16.395 4.058 -1.674 2.444 C23 7S4 25 7S4 N24 N4 N 0 1 N N N -13.440 -6.399 -16.292 4.524 -2.533 3.025 N24 7S4 26 7S4 N25 N5 N 0 1 N N N -16.273 -2.402 -16.031 2.176 0.125 0.002 N25 7S4 27 7S4 C27 C20 C 0 1 Y N N -18.453 -2.984 -16.941 2.725 1.813 1.627 C27 7S4 28 7S4 C29 C21 C 0 1 Y N N -18.817 -3.116 -19.322 3.159 4.082 0.982 C29 7S4 29 7S4 C30 C22 C 0 1 Y N N -17.450 -2.763 -19.548 2.951 3.746 -0.366 C30 7S4 30 7S4 C31 C23 C 0 1 Y N N -16.619 -2.529 -18.492 2.613 2.412 -0.703 C31 7S4 31 7S4 C32 C24 C 0 1 Y N N -15.273 -2.181 -18.761 2.396 2.082 -2.052 C32 7S4 32 7S4 C33 C25 C 0 1 Y N N -14.831 -2.088 -20.065 2.521 3.072 -2.986 C33 7S4 33 7S4 C34 C26 C 0 1 Y N N -15.714 -2.337 -21.117 2.856 4.364 -2.589 C34 7S4 34 7S4 N35 N6 N 0 1 Y N N -17.002 -2.667 -20.864 3.057 4.668 -1.330 N35 7S4 35 7S4 H1 H1 H 0 1 N N N -15.052 -5.044 -9.449 -2.465 0.012 2.585 H1 7S4 36 7S4 H2 H2 H 0 1 N N N -10.282 -5.504 -5.251 -6.488 3.990 1.336 H2 7S4 37 7S4 H3 H3 H 0 1 N N N -9.919 -6.111 -6.902 -5.913 2.798 2.527 H3 7S4 38 7S4 H4 H4 H 0 1 N N N -10.710 -4.513 -6.687 -4.747 3.651 1.488 H4 7S4 39 7S4 H5 H5 H 0 1 N N N -20.335 -3.490 -17.853 3.221 3.394 2.980 H5 7S4 40 7S4 H6 H6 H 0 1 N N N -12.500 -3.464 -11.460 -0.337 -4.145 -1.938 H6 7S4 41 7S4 H7 H7 H 0 1 N N N -11.893 -1.780 -11.614 0.475 -3.009 -3.042 H7 7S4 42 7S4 H8 H8 H 0 1 N N N -13.647 -2.122 -11.794 0.928 -4.731 -3.045 H8 7S4 43 7S4 H9 H9 H 0 1 N N N -11.895 -0.658 -13.787 2.175 -5.698 -1.108 H9 7S4 44 7S4 H10 H10 H 0 1 N N N -12.477 -1.515 -15.255 2.610 -4.665 0.275 H10 7S4 45 7S4 H11 H11 H 0 1 N N N -13.645 -1.011 -13.987 0.910 -5.111 -0.001 H11 7S4 46 7S4 H12 H12 H 0 1 N N N -10.893 -4.179 -13.214 2.863 -2.382 -2.655 H12 7S4 47 7S4 H13 H13 H 0 1 N N N -10.876 -3.341 -14.803 3.751 -3.071 -1.275 H13 7S4 48 7S4 H14 H14 H 0 1 N N N -10.308 -2.484 -13.330 3.315 -4.104 -2.657 H14 7S4 49 7S4 H15 H15 H 0 1 N N N -12.941 -4.364 -14.739 1.087 -1.560 -1.102 H15 7S4 50 7S4 H16 H16 H 0 1 N N N -14.981 -4.277 -12.665 -0.173 -3.654 0.573 H16 7S4 51 7S4 H17 H17 H 0 1 N N N -15.292 -6.244 -11.478 -2.038 -2.311 2.045 H17 7S4 52 7S4 H18 H18 H 0 1 N N N -14.236 -7.651 -11.841 -2.774 -3.064 0.610 H18 7S4 53 7S4 H19 H19 H 0 1 N N N -12.066 -7.888 -10.573 -4.221 -1.785 -0.861 H19 7S4 54 7S4 H20 H20 H 0 1 N N N -14.034 -4.862 -7.208 -4.020 1.911 2.398 H20 7S4 55 7S4 H21 H21 H 0 1 N N N -10.106 -9.779 -7.843 -5.003 -1.055 -2.661 H21 7S4 56 7S4 H22 H22 H 0 1 N N N -11.748 -9.375 -7.237 -6.169 -1.908 -1.620 H22 7S4 57 7S4 H23 H23 H 0 1 N N N -11.487 -9.680 -8.987 -6.751 -0.841 -2.921 H23 7S4 58 7S4 H24 H24 H 0 1 N N N -14.763 -2.158 -14.188 2.615 -2.914 1.049 H24 7S4 59 7S4 H25 H25 H 0 1 N N N -16.394 -1.574 -15.483 1.614 -0.066 -0.765 H25 7S4 60 7S4 H26 H26 H 0 1 N N N -18.830 -3.068 -15.932 2.645 1.075 2.411 H26 7S4 61 7S4 H27 H27 H 0 1 N N N -19.473 -3.300 -20.160 3.412 5.096 1.253 H27 7S4 62 7S4 H28 H28 H 0 1 N N N -14.592 -1.988 -17.945 2.137 1.075 -2.342 H28 7S4 63 7S4 H29 H29 H 0 1 N N N -13.804 -1.823 -20.271 2.361 2.852 -4.031 H29 7S4 64 7S4 H30 H30 H 0 1 N N N -15.368 -2.266 -22.138 2.951 5.136 -3.338 H30 7S4 65 # # 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 7S4 C34 N35 DOUB Y N 1 7S4 C34 C33 SING Y N 2 7S4 N35 C30 SING Y N 3 7S4 C33 C32 DOUB Y N 4 7S4 C30 C29 DOUB Y N 5 7S4 C30 C31 SING Y N 6 7S4 C29 C28 SING Y N 7 7S4 C32 C31 SING Y N 8 7S4 C31 C26 DOUB Y N 9 7S4 C28 C27 DOUB Y N 10 7S4 C26 C27 SING Y N 11 7S4 C26 N25 SING N N 12 7S4 N22 C23 SING N N 13 7S4 N22 C21 DOUB N N 14 7S4 C23 N24 TRIP N N 15 7S4 N25 C21 SING N N 16 7S4 C21 N20 SING N N 17 7S4 N20 C05 SING N N 18 7S4 C03 C02 SING N N 19 7S4 C05 C02 SING N N 20 7S4 C05 N06 SING N N 21 7S4 C04 C02 SING N N 22 7S4 C02 C01 SING N N 23 7S4 N06 C07 SING N N 24 7S4 O08 C07 DOUB N N 25 7S4 C07 C09 SING N N 26 7S4 C09 C10 SING N N 27 7S4 C10 C11 DOUB Y N 28 7S4 C10 C15 SING Y N 29 7S4 C11 C12 SING Y N 30 7S4 C15 C14 DOUB Y N 31 7S4 C12 O18 SING N N 32 7S4 C12 C13 DOUB Y N 33 7S4 O18 C19 SING N N 34 7S4 C14 C13 SING Y N 35 7S4 C13 O16 SING N N 36 7S4 O16 C17 SING N N 37 7S4 C15 H1 SING N N 38 7S4 C17 H2 SING N N 39 7S4 C17 H3 SING N N 40 7S4 C17 H4 SING N N 41 7S4 C28 H5 SING N N 42 7S4 C01 H6 SING N N 43 7S4 C01 H7 SING N N 44 7S4 C01 H8 SING N N 45 7S4 C03 H9 SING N N 46 7S4 C03 H10 SING N N 47 7S4 C03 H11 SING N N 48 7S4 C04 H12 SING N N 49 7S4 C04 H13 SING N N 50 7S4 C04 H14 SING N N 51 7S4 C05 H15 SING N N 52 7S4 N06 H16 SING N N 53 7S4 C09 H17 SING N N 54 7S4 C09 H18 SING N N 55 7S4 C11 H19 SING N N 56 7S4 C14 H20 SING N N 57 7S4 C19 H21 SING N N 58 7S4 C19 H22 SING N N 59 7S4 C19 H23 SING N N 60 7S4 N20 H24 SING N N 61 7S4 N25 H25 SING N N 62 7S4 C27 H26 SING N N 63 7S4 C29 H27 SING N N 64 7S4 C32 H28 SING N N 65 7S4 C33 H29 SING N N 66 7S4 C34 H30 SING N N 67 # # 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 7S4 SMILES ACDLabs 12.01 "c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O" 7S4 InChI InChI 1.03 "InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1" 7S4 InChIKey InChI 1.03 PUHSRMSFDASMAE-DEOSSOPVSA-N 7S4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC" 7S4 SMILES CACTVS 3.385 "COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC" 7S4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3" 7S4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3" # # 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 7S4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide" 7S4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-1-[[(~{Z})-~{N}'-cyano-~{N}-quinolin-5-yl-carbamimidoyl]amino]-2,2-dimethyl-propyl]-2-(3,4-dimethoxyphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7S4 "Create component" 2016-12-02 RCSB 7S4 "Initial release" 2017-01-11 RCSB 7S4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7S4 _pdbx_chem_comp_synonyms.name "antagonist A740003" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##