data_U6V # _chem_comp.id U6V _chem_comp.name "N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 F N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-29 _chem_comp.pdbx_modified_date 2020-06-19 _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 526.666 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U6V _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 6WQ7 _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 U6V C11 C1 C 0 1 N N N -24.393 8.331 11.781 0.636 -1.877 -1.771 C11 U6V 1 U6V C21 C2 C 0 1 Y N N -16.893 8.482 13.487 5.254 5.821 -1.142 C21 U6V 2 U6V C22 C3 C 0 1 Y N N -15.985 7.422 13.568 4.194 6.664 -0.865 C22 U6V 3 U6V C24 C4 C 0 1 Y N N -17.604 5.962 12.497 3.180 4.952 0.466 C24 U6V 4 U6V C25 C5 C 0 1 N N N -20.461 4.081 8.389 4.971 -1.434 1.212 C25 U6V 5 U6V N37 N1 N 0 1 N N N -26.423 -0.238 16.096 -7.788 0.005 1.762 N37 U6V 6 U6V C01 C6 C 0 1 Y N N -24.962 2.591 15.746 -5.478 0.007 -0.933 C01 U6V 7 U6V C02 C7 C 0 1 Y N N -24.395 3.689 15.119 -4.161 -0.164 -1.318 C02 U6V 8 U6V C03 C8 C 0 1 Y N N -25.178 4.713 14.692 -3.158 0.547 -0.686 C03 U6V 9 U6V C04 C9 C 0 1 Y N N -26.554 4.668 14.867 -3.472 1.428 0.332 C04 U6V 10 U6V C05 C10 C 0 1 Y N N -27.144 3.575 15.508 -4.789 1.598 0.717 C05 U6V 11 U6V C06 C11 C 0 1 Y N N -26.320 2.539 15.950 -5.792 0.887 0.085 C06 U6V 12 U6V C07 C12 C 0 1 N N N -24.456 5.946 13.970 -1.723 0.362 -1.106 C07 U6V 13 U6V C08 C13 C 0 1 N N N -24.771 5.872 12.477 -1.092 -0.763 -0.284 C08 U6V 14 U6V C10 C14 C 0 1 N N N -22.815 6.545 10.883 1.281 -0.250 -0.076 C10 U6V 15 U6V C13 C15 C 0 1 N N N -22.366 5.057 10.788 2.724 -0.512 -0.422 C13 U6V 16 U6V C14 C16 C 0 1 Y N N -23.508 9.303 12.647 0.798 -3.263 -1.203 C14 U6V 17 U6V C16 C17 C 0 1 N N N -19.954 6.017 10.511 3.561 1.750 -0.209 C16 U6V 18 U6V C17 C18 C 0 1 N N N -20.517 3.705 9.882 4.959 -0.123 0.424 C17 U6V 19 U6V C18 C19 C 0 1 N N N -19.903 6.858 11.793 4.260 2.712 0.755 C18 U6V 20 U6V C19 C20 C 0 1 Y N N -18.493 7.018 12.410 4.235 4.105 0.180 C19 U6V 21 U6V C20 C21 C 0 1 Y N N -18.142 8.280 12.911 5.275 4.542 -0.619 C20 U6V 22 U6V C23 C22 C 0 1 Y N N -16.329 6.173 13.084 3.157 6.229 -0.061 C23 U6V 23 U6V C26 C23 C 0 1 N N N -21.777 4.321 7.708 6.416 -1.902 1.400 C26 U6V 24 U6V C28 C24 C 0 1 Y N N -22.568 8.895 13.557 -0.312 -4.065 -1.011 C28 U6V 25 U6V C29 C25 C 0 1 Y N N -21.849 9.839 14.279 -0.165 -5.337 -0.490 C29 U6V 26 U6V C30 C26 C 0 1 Y N N -22.092 11.217 14.074 1.095 -5.808 -0.162 C30 U6V 27 U6V C31 C27 C 0 1 Y N N -23.034 11.622 13.164 2.206 -5.004 -0.355 C31 U6V 28 U6V C32 C28 C 0 1 Y N N -23.745 10.684 12.447 2.057 -3.735 -0.881 C32 U6V 29 U6V F33 F1 F 0 1 N N N -21.415 12.159 14.758 1.240 -7.051 0.347 F33 U6V 30 U6V N09 N2 N 0 1 N N N -23.956 6.884 11.730 0.303 -0.943 -0.693 N09 U6V 31 U6V N15 N3 N 0 1 N N N -20.855 4.843 10.773 3.585 0.393 0.351 N15 U6V 32 U6V N27 N4 N 0 1 N N N -21.545 4.562 6.259 6.428 -3.161 2.157 N27 U6V 33 U6V O12 O1 O 0 1 N N N -22.264 7.412 10.303 0.999 0.585 0.757 O12 U6V 34 U6V O35 O2 O 0 1 N N N -26.523 1.222 18.159 -8.265 0.735 -0.547 O35 U6V 35 U6V O36 O3 O 0 1 N N N -28.451 1.237 16.667 -7.545 2.391 1.181 O36 U6V 36 U6V S34 S1 S 0 1 N N N -27.005 1.123 16.816 -7.471 1.111 0.570 S34 U6V 37 U6V H112 H1 H 0 0 N N N -24.399 8.714 10.750 1.567 -1.567 -2.245 H112 U6V 38 U6V H111 H2 H 0 0 N N N -25.414 8.357 12.188 -0.165 -1.878 -2.510 H111 U6V 39 U6V H211 H3 H 0 0 N N N -16.625 9.455 13.871 6.065 6.161 -1.770 H211 U6V 40 U6V H221 H4 H 0 0 N N N -15.012 7.579 14.010 4.176 7.662 -1.277 H221 U6V 41 U6V H241 H5 H 0 0 N N N -17.877 4.987 12.122 2.370 4.612 1.094 H241 U6V 42 U6V H251 H6 H 0 0 N N N -19.954 3.262 7.857 4.511 -1.275 2.188 H251 U6V 43 U6V H252 H7 H 0 0 N N N -19.865 5.001 8.298 4.411 -2.192 0.665 H252 U6V 44 U6V H372 H8 H 0 0 N N N -26.790 -1.044 16.560 -7.092 -0.604 2.056 H372 U6V 45 U6V H371 H9 H 0 0 N N N -26.700 -0.251 15.135 -8.669 -0.034 2.166 H371 U6V 46 U6V H011 H10 H 0 0 N N N -24.336 1.775 16.075 -6.262 -0.546 -1.430 H011 U6V 47 U6V H021 H11 H 0 0 N N N -23.326 3.731 14.969 -3.916 -0.852 -2.113 H021 U6V 48 U6V H041 H12 H 0 0 N N N -27.170 5.479 14.507 -2.689 1.984 0.826 H041 U6V 49 U6V H051 H13 H 0 0 N N N -28.213 3.533 15.658 -5.034 2.287 1.513 H051 U6V 50 U6V H071 H14 H 0 0 N N N -23.369 5.884 14.125 -1.685 0.104 -2.165 H071 U6V 51 U6V H072 H15 H 0 0 N N N -24.832 6.893 14.384 -1.173 1.288 -0.938 H072 U6V 52 U6V H081 H16 H 0 0 N N N -25.840 6.078 12.320 -1.130 -0.505 0.774 H081 U6V 53 U6V H082 H17 H 0 0 N N N -24.532 4.865 12.104 -1.642 -1.689 -0.452 H082 U6V 54 U6V H131 H18 H 0 0 N N N -22.781 4.633 9.861 2.973 -1.545 -0.182 H131 U6V 55 U6V H132 H19 H 0 0 N N N -22.779 4.519 11.654 2.879 -0.339 -1.487 H132 U6V 56 U6V H162 H20 H 0 0 N N N -18.944 5.665 10.253 2.527 2.066 -0.351 H162 U6V 57 U6V H161 H21 H 0 0 N N N -20.355 6.620 9.683 4.078 1.757 -1.168 H161 U6V 58 U6V H172 H22 H 0 0 N N N -21.279 2.922 10.014 5.595 0.608 0.923 H172 U6V 59 U6V H171 H23 H 0 0 N N N -19.533 3.313 10.178 5.333 -0.301 -0.584 H171 U6V 60 U6V H181 H24 H 0 0 N N N -20.290 7.861 11.560 3.742 2.705 1.714 H181 U6V 61 U6V H182 H25 H 0 0 N N N -20.552 6.380 12.542 5.293 2.396 0.897 H182 U6V 62 U6V H201 H26 H 0 0 N N N -18.845 9.098 12.849 6.103 3.883 -0.835 H201 U6V 63 U6V H231 H27 H 0 0 N N N -15.626 5.356 13.153 2.333 6.891 0.162 H231 U6V 64 U6V H261 H28 H 0 0 N N N -22.266 5.200 8.153 6.876 -2.061 0.425 H261 U6V 65 U6V H262 H29 H 0 0 N N N -22.422 3.439 7.835 6.976 -1.144 1.947 H262 U6V 66 U6V H281 H30 H 0 0 N N N -22.387 7.842 13.712 -1.295 -3.697 -1.266 H281 U6V 67 U6V H291 H31 H 0 0 N N N -21.106 9.521 14.995 -1.032 -5.962 -0.340 H291 U6V 68 U6V H311 H32 H 0 0 N N N -23.219 12.675 13.009 3.189 -5.371 -0.100 H311 U6V 69 U6V H321 H33 H 0 0 N N N -24.486 11.004 11.730 2.924 -3.109 -1.036 H321 U6V 70 U6V H271 H35 H 0 0 N N N -22.420 4.722 5.803 5.861 -3.862 1.703 H271 U6V 71 U6V H2 H36 H 0 1 N N N -20.958 5.363 6.144 7.371 -3.491 2.295 H2 U6V 72 # # 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 U6V N27 C26 SING N N 1 U6V C26 C25 SING N N 2 U6V C25 C17 SING N N 3 U6V C17 N15 SING N N 4 U6V O12 C10 DOUB N N 5 U6V C16 N15 SING N N 6 U6V C16 C18 SING N N 7 U6V N15 C13 SING N N 8 U6V C13 C10 SING N N 9 U6V C10 N09 SING N N 10 U6V N09 C11 SING N N 11 U6V N09 C08 SING N N 12 U6V C11 C14 SING N N 13 U6V C18 C19 SING N N 14 U6V C19 C24 DOUB Y N 15 U6V C19 C20 SING Y N 16 U6V C32 C14 DOUB Y N 17 U6V C32 C31 SING Y N 18 U6V C08 C07 SING N N 19 U6V C24 C23 SING Y N 20 U6V C14 C28 SING Y N 21 U6V C20 C21 DOUB Y N 22 U6V C23 C22 DOUB Y N 23 U6V C31 C30 DOUB Y N 24 U6V C21 C22 SING Y N 25 U6V C28 C29 DOUB Y N 26 U6V C07 C03 SING N N 27 U6V C30 C29 SING Y N 28 U6V C30 F33 SING N N 29 U6V C03 C04 DOUB Y N 30 U6V C03 C02 SING Y N 31 U6V C04 C05 SING Y N 32 U6V C02 C01 DOUB Y N 33 U6V C05 C06 DOUB Y N 34 U6V C01 C06 SING Y N 35 U6V C06 S34 SING N N 36 U6V N37 S34 SING N N 37 U6V O36 S34 DOUB N N 38 U6V S34 O35 DOUB N N 39 U6V C11 H112 SING N N 40 U6V C11 H111 SING N N 41 U6V C21 H211 SING N N 42 U6V C22 H221 SING N N 43 U6V C24 H241 SING N N 44 U6V C25 H251 SING N N 45 U6V C25 H252 SING N N 46 U6V N37 H372 SING N N 47 U6V N37 H371 SING N N 48 U6V C01 H011 SING N N 49 U6V C02 H021 SING N N 50 U6V C04 H041 SING N N 51 U6V C05 H051 SING N N 52 U6V C07 H071 SING N N 53 U6V C07 H072 SING N N 54 U6V C08 H081 SING N N 55 U6V C08 H082 SING N N 56 U6V C13 H131 SING N N 57 U6V C13 H132 SING N N 58 U6V C16 H162 SING N N 59 U6V C16 H161 SING N N 60 U6V C17 H172 SING N N 61 U6V C17 H171 SING N N 62 U6V C18 H181 SING N N 63 U6V C18 H182 SING N N 64 U6V C20 H201 SING N N 65 U6V C23 H231 SING N N 66 U6V C26 H261 SING N N 67 U6V C26 H262 SING N N 68 U6V C28 H281 SING N N 69 U6V C29 H291 SING N N 70 U6V C31 H311 SING N N 71 U6V C32 H321 SING N N 72 U6V N27 H271 SING N N 73 U6V N27 H2 SING N N 74 # # 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 U6V SMILES ACDLabs 12.01 "C(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N)(=O)=O)C(CN(CCc3ccccc3)CCCN)=O" U6V InChI InChI 1.03 "InChI=1S/C28H35FN4O3S/c29-26-11-7-25(8-12-26)21-33(20-16-24-9-13-27(14-10-24)37(31,35)36)28(34)22-32(18-4-17-30)19-15-23-5-2-1-3-6-23/h1-3,5-14H,4,15-22,30H2,(H2,31,35,36)" U6V InChIKey InChI 1.03 PTOFZDQATQXAPS-UHFFFAOYSA-N U6V SMILES_CANONICAL CACTVS 3.385 "NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3" U6V SMILES CACTVS 3.385 "NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3ccc(F)cc3" U6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc(cc3)F" U6V SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc(cc3)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 U6V "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide" U6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[3-azanylpropyl(2-phenylethyl)amino]-~{N}-[(4-fluorophenyl)methyl]-~{N}-[2-(4-sulfamoylphenyl)ethyl]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 U6V "Create component" 2020-04-29 RCSB U6V "Initial release" 2020-06-24 RCSB ##