data_3VZ # _chem_comp.id 3VZ _chem_comp.name "{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-21 _chem_comp.pdbx_modified_date 2015-12-18 _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 413.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VZ _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 4WXR _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 3VZ C1 C1 C 0 1 Y N N -20.951 7.229 26.041 -1.589 2.294 -1.069 C1 3VZ 1 3VZ C2 C2 C 0 1 Y N N -19.798 6.785 26.724 -0.378 2.285 -0.372 C2 3VZ 2 3VZ C3 C3 C 0 1 Y N N -19.866 6.451 28.079 -0.042 1.190 0.447 C3 3VZ 3 3VZ C4 C4 C 0 1 Y N N -21.097 6.555 28.738 -0.923 0.122 0.555 C4 3VZ 4 3VZ C5 C5 C 0 1 Y N N -22.255 6.977 28.071 -2.123 0.147 -0.144 C5 3VZ 5 3VZ C14 C6 C 0 1 Y N N -17.786 6.151 27.426 1.643 2.673 0.558 C14 3VZ 6 3VZ C15 C7 C 0 1 Y N N -18.468 6.592 26.290 0.742 3.224 -0.271 C15 3VZ 7 3VZ C20 C8 C 0 1 Y N N -23.554 7.056 28.824 -3.067 -0.992 -0.030 C20 3VZ 8 3VZ C22 C9 C 0 1 Y N N -23.796 6.125 29.846 -4.271 -0.972 -0.729 C22 3VZ 9 3VZ C23 C10 C 0 1 Y N N -24.999 6.174 30.559 -5.152 -2.039 -0.621 C23 3VZ 10 3VZ C24 C11 C 0 1 Y N N -25.977 7.122 30.271 -4.833 -3.125 0.183 C24 3VZ 11 3VZ C25 C12 C 0 1 Y N N -25.760 8.051 29.263 -3.633 -3.147 0.881 C25 3VZ 12 3VZ O60 O1 O 0 1 N N N -19.057 8.254 23.292 -0.378 5.314 0.890 O60 3VZ 13 3VZ C59 C13 C 0 1 N N N -18.379 8.195 24.342 0.161 5.612 -0.150 C59 3VZ 14 3VZ O64 O2 O 0 1 N N N -18.102 9.254 24.990 0.137 6.884 -0.578 O64 3VZ 15 3VZ C58 C14 C 0 1 N N N -17.880 6.850 24.896 0.860 4.556 -0.966 C58 3VZ 16 3VZ N13 N1 N 0 1 Y N N -18.631 6.068 28.485 1.192 1.458 0.997 N13 3VZ 17 3VZ C37 C15 C 0 1 N N N -18.304 5.633 29.870 1.914 0.574 1.916 C37 3VZ 18 3VZ C38 C16 C 0 1 Y N N -16.814 5.562 30.087 2.697 -0.442 1.124 C38 3VZ 19 3VZ C41 C17 C 0 1 Y N N -16.181 4.321 30.098 3.995 -0.165 0.738 C41 3VZ 20 3VZ C42 C18 C 0 1 Y N N -14.794 4.241 30.262 4.713 -1.097 0.011 C42 3VZ 21 3VZ C43 C19 C 0 1 Y N N -14.033 5.414 30.406 4.133 -2.305 -0.327 C43 3VZ 22 3VZ C52 C20 C 0 1 N N N -12.557 5.304 30.603 4.916 -3.321 -1.119 C52 3VZ 23 3VZ C54 C21 C 0 1 N N N -11.788 6.069 29.527 5.039 -4.614 -0.310 C54 3VZ 24 3VZ C56 C22 C 0 1 N N N -12.214 5.792 32.018 4.191 -3.610 -2.435 C56 3VZ 25 3VZ C44 C23 C 0 1 Y N N -14.680 6.665 30.390 2.836 -2.582 0.060 C44 3VZ 26 3VZ C45 C24 C 0 1 Y N N -16.067 6.734 30.232 2.119 -1.652 0.790 C45 3VZ 27 3VZ C6 C25 C 0 1 Y N N -22.178 7.311 26.713 -2.447 1.240 -0.956 C6 3VZ 28 3VZ N35 N2 N 0 1 N N N -25.232 5.279 31.545 -6.361 -2.020 -1.322 N35 3VZ 29 3VZ N33 N3 N 0 1 N N N -26.736 8.965 29.007 -3.315 -4.241 1.689 N33 3VZ 30 3VZ C26 C26 C 0 1 Y N N -24.552 8.015 28.541 -2.747 -2.085 0.771 C26 3VZ 31 3VZ H1 H1 H 0 1 N N N -20.887 7.506 24.999 -1.848 3.137 -1.693 H1 3VZ 32 3VZ H2 H2 H 0 1 N N N -21.156 6.304 29.787 -0.677 -0.724 1.179 H2 3VZ 33 3VZ H3 H3 H 0 1 N N N -16.734 5.910 27.458 2.584 3.123 0.838 H3 3VZ 34 3VZ H4 H4 H 0 1 N N N -23.057 5.374 30.081 -4.520 -0.127 -1.354 H4 3VZ 35 3VZ H5 H5 H 0 1 N N N -26.901 7.134 30.830 -5.520 -3.955 0.265 H5 3VZ 36 3VZ H6 H6 H 0 1 N N N -18.481 10.005 24.548 -0.324 7.526 -0.021 H6 3VZ 37 3VZ H7 H7 H 0 1 N N N -18.189 6.042 24.217 1.913 4.817 -1.074 H7 3VZ 38 3VZ H8 H8 H 0 1 N N N -16.782 6.871 24.964 0.398 4.493 -1.952 H8 3VZ 39 3VZ H9 H9 H 0 1 N N N -18.736 6.352 30.582 2.598 1.164 2.526 H9 3VZ 40 3VZ H10 H10 H 0 1 N N N -18.739 4.638 30.045 1.202 0.061 2.562 H10 3VZ 41 3VZ H11 H11 H 0 1 N N N -16.762 3.419 29.980 4.448 0.779 1.002 H11 3VZ 42 3VZ H12 H12 H 0 1 N N N -14.307 3.277 30.278 5.727 -0.881 -0.291 H12 3VZ 43 3VZ H13 H13 H 0 1 N N N -12.275 4.243 30.533 5.910 -2.928 -1.331 H13 3VZ 44 3VZ H14 H14 H 0 1 N N N -10.707 5.965 29.704 5.556 -4.407 0.627 H14 3VZ 45 3VZ H15 H15 H 0 1 N N N -12.038 5.660 28.537 4.044 -5.006 -0.098 H15 3VZ 46 3VZ H16 H16 H 0 1 N N N -12.065 7.133 29.565 5.605 -5.348 -0.883 H16 3VZ 47 3VZ H17 H17 H 0 1 N N N -12.790 5.214 32.756 4.103 -2.689 -3.012 H17 3VZ 48 3VZ H18 H18 H 0 1 N N N -11.138 5.654 32.203 4.757 -4.345 -3.008 H18 3VZ 49 3VZ H19 H19 H 0 1 N N N -12.468 6.858 32.109 3.196 -4.003 -2.223 H19 3VZ 50 3VZ H20 H20 H 0 1 N N N -14.104 7.572 30.500 2.382 -3.526 -0.204 H20 3VZ 51 3VZ H21 H21 H 0 1 N N N -16.562 7.694 30.222 1.106 -1.870 1.096 H21 3VZ 52 3VZ H22 H22 H 0 1 N N N -23.063 7.631 26.184 -3.383 1.249 -1.495 H22 3VZ 53 3VZ H23 H23 H 0 1 N N N -26.130 5.453 31.948 -6.584 -1.261 -1.883 H23 3VZ 54 3VZ H24 H24 H 0 1 N N N -25.210 4.353 31.167 -6.977 -2.765 -1.246 H24 3VZ 55 3VZ H25 H25 H 0 1 N N N -27.504 8.816 29.629 -3.933 -4.985 1.762 H25 3VZ 56 3VZ H26 H26 H 0 1 N N N -26.373 9.887 29.141 -2.477 -4.256 2.176 H26 3VZ 57 3VZ H27 H27 H 0 1 N N N -24.385 8.736 27.754 -1.811 -2.104 1.311 H27 3VZ 58 # 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 3VZ O60 C59 DOUB N N 1 3VZ C59 C58 SING N N 2 3VZ C59 O64 SING N N 3 3VZ C58 C15 SING N N 4 3VZ C1 C6 DOUB Y N 5 3VZ C1 C2 SING Y N 6 3VZ C15 C2 SING Y N 7 3VZ C15 C14 DOUB Y N 8 3VZ C6 C5 SING Y N 9 3VZ C2 C3 DOUB Y N 10 3VZ C14 N13 SING Y N 11 3VZ C5 C4 DOUB Y N 12 3VZ C5 C20 SING N N 13 3VZ C3 N13 SING Y N 14 3VZ C3 C4 SING Y N 15 3VZ N13 C37 SING N N 16 3VZ C26 C20 DOUB Y N 17 3VZ C26 C25 SING Y N 18 3VZ C20 C22 SING Y N 19 3VZ N33 C25 SING N N 20 3VZ C25 C24 DOUB Y N 21 3VZ C54 C52 SING N N 22 3VZ C22 C23 DOUB Y N 23 3VZ C37 C38 SING N N 24 3VZ C38 C41 DOUB Y N 25 3VZ C38 C45 SING Y N 26 3VZ C41 C42 SING Y N 27 3VZ C45 C44 DOUB Y N 28 3VZ C42 C43 DOUB Y N 29 3VZ C24 C23 SING Y N 30 3VZ C44 C43 SING Y N 31 3VZ C43 C52 SING N N 32 3VZ C23 N35 SING N N 33 3VZ C52 C56 SING N N 34 3VZ C1 H1 SING N N 35 3VZ C4 H2 SING N N 36 3VZ C14 H3 SING N N 37 3VZ C22 H4 SING N N 38 3VZ C24 H5 SING N N 39 3VZ O64 H6 SING N N 40 3VZ C58 H7 SING N N 41 3VZ C58 H8 SING N N 42 3VZ C37 H9 SING N N 43 3VZ C37 H10 SING N N 44 3VZ C41 H11 SING N N 45 3VZ C42 H12 SING N N 46 3VZ C52 H13 SING N N 47 3VZ C54 H14 SING N N 48 3VZ C54 H15 SING N N 49 3VZ C54 H16 SING N N 50 3VZ C56 H17 SING N N 51 3VZ C56 H18 SING N N 52 3VZ C56 H19 SING N N 53 3VZ C44 H20 SING N N 54 3VZ C45 H21 SING N N 55 3VZ C6 H22 SING N N 56 3VZ N35 H23 SING N N 57 3VZ N35 H24 SING N N 58 3VZ N33 H25 SING N N 59 3VZ N33 H26 SING N N 60 3VZ C26 H27 SING N N 61 # 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 3VZ SMILES ACDLabs 12.01 "O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4" 3VZ InChI InChI 1.03 "InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31)" 3VZ InChIKey InChI 1.03 VQXYFFBYBKESTK-UHFFFAOYSA-N 3VZ SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1" 3VZ SMILES CACTVS 3.385 "CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1" 3VZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O" 3VZ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=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 3VZ "SYSTEMATIC NAME" ACDLabs 12.01 "{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid" 3VZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[6-[3,5-bis(azanyl)phenyl]-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]ethanoic 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 3VZ "Create component" 2014-11-21 RCSB 3VZ "Initial release" 2015-12-23 RCSB #