data_25D # _chem_comp.id 25D _chem_comp.name "2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 501.617 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25D _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 3DD1 _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 25D C1 C1 C 0 1 N N N 100.148 -90.691 91.893 8.516 -1.947 1.205 C1 25D 1 25D C2 C2 C 0 1 Y N N 101.055 -91.382 92.852 7.102 -1.752 0.723 C2 25D 2 25D C3 C3 C 0 1 Y N N 101.998 -90.658 93.552 6.161 -1.176 1.558 C3 25D 3 25D C4 C4 C 0 1 Y N N 102.832 -91.291 94.442 4.864 -0.997 1.119 C4 25D 4 25D C5 C5 C 0 1 N N N 103.849 -90.511 95.200 3.840 -0.369 2.029 C5 25D 5 25D C6 C6 C 0 1 Y N N 102.718 -92.648 94.621 4.504 -1.395 -0.162 C6 25D 6 25D N7 N7 N 0 1 N N N 103.577 -93.292 95.515 3.191 -1.214 -0.609 N7 25D 7 25D C8 C8 C 0 1 N N N 104.778 -93.814 95.067 2.573 -0.031 -0.425 C8 25D 8 25D O9 O9 O 0 1 N N N 105.438 -94.560 95.777 3.177 0.899 0.074 O9 25D 9 25D N10 N10 N 0 1 N N N 105.114 -93.416 93.777 1.286 0.122 -0.794 N10 25D 10 25D C11 C11 C 0 1 Y N N 106.348 -93.696 93.152 0.614 1.309 -0.504 C11 25D 11 25D C12 C12 C 0 1 Y N N 107.056 -94.843 93.449 1.272 2.501 -0.608 C12 25D 12 25D C13 C13 C 0 1 Y N N 108.253 -95.112 92.825 0.601 3.700 -0.318 C13 25D 13 25D C14 C14 C 0 1 Y N N 108.955 -96.254 93.132 1.258 4.939 -0.419 C14 25D 14 25D C15 C15 C 0 1 Y N N 110.151 -96.527 92.509 0.584 6.086 -0.132 C15 25D 15 25D C16 C16 C 0 1 Y N N 110.653 -95.655 91.571 -0.753 6.054 0.262 C16 25D 16 25D C17 C17 C 0 1 Y N N 109.953 -94.512 91.263 -1.423 4.874 0.372 C17 25D 17 25D C18 C18 C 0 1 Y N N 108.755 -94.242 91.889 -0.760 3.667 0.083 C18 25D 18 25D C19 C19 C 0 1 Y N N 108.056 -93.097 91.581 -1.423 2.436 0.186 C19 25D 19 25D C20 C20 C 0 1 Y N N 106.858 -92.826 92.206 -0.742 1.267 -0.111 C20 25D 20 25D C21 C21 C 0 1 N N N 106.145 -91.584 91.845 -1.434 -0.032 -0.004 C21 25D 21 25D O22 O22 O 0 1 N N N 104.920 -91.575 91.869 -0.820 -1.065 -0.187 O22 25D 22 25D N23 N23 N 0 1 N N N 106.968 -90.508 91.521 -2.747 -0.073 0.295 N23 25D 23 25D C24 C24 C 0 1 N N S 106.454 -89.156 91.446 -3.435 -1.362 0.401 C24 25D 24 25D C25 C25 C 0 1 N N N 105.837 -88.789 92.777 -2.779 -2.201 1.499 C25 25D 25 25D C26 C26 C 0 1 N N N 107.529 -88.163 90.994 -4.907 -1.129 0.748 C26 25D 26 25D C27 C27 C 0 1 N N N 106.930 -86.836 90.538 -5.593 -0.398 -0.407 C27 25D 27 25D C28 C28 C 0 1 N N N 108.019 -85.890 90.080 -7.065 -0.164 -0.060 C28 25D 28 25D C29 C29 C 0 1 N N N 108.995 -85.631 91.205 -7.754 -1.510 0.172 C29 25D 29 25D C30 C30 C 0 1 N N N 109.608 -86.947 91.623 -7.067 -2.241 1.328 C30 25D 30 25D C31 C31 C 0 1 N N N 108.512 -87.866 92.115 -5.595 -2.475 0.981 C31 25D 31 25D C32 C32 C 0 1 N N N 105.384 -89.167 90.384 -3.339 -2.092 -0.914 C32 25D 32 25D O33 O33 O 0 1 N N N 105.625 -89.744 89.298 -3.235 -3.296 -0.930 O33 25D 33 25D O34 O34 O 0 1 N N N 104.297 -88.570 90.617 -3.368 -1.405 -2.067 O34 25D 34 25D C35 C35 C 0 1 Y N N 101.780 -93.379 93.927 5.451 -1.973 -0.998 C35 25D 35 25D C36 C36 C 0 1 N N N 101.667 -94.852 94.130 5.065 -2.406 -2.388 C36 25D 36 25D C37 C37 C 0 1 Y N N 100.943 -92.739 93.040 6.748 -2.145 -0.555 C37 25D 37 25D H1 H1 H 0 1 N N N 99.171 -90.521 92.369 9.106 -1.062 0.966 H1 25D 38 25D H1A H1A H 0 1 N N N 100.588 -89.725 91.603 8.514 -2.102 2.284 H1A 25D 39 25D H1B H1B H 0 1 N N N 100.015 -91.317 90.998 8.951 -2.817 0.714 H1B 25D 40 25D H3 H3 H 0 1 N N N 102.081 -89.592 93.400 6.442 -0.867 2.554 H3 25D 41 25D H5 H5 H 0 1 N N N 104.719 -90.319 94.556 3.939 0.716 1.993 H5 25D 42 25D H5A H5A H 0 1 N N N 103.412 -89.554 95.521 2.840 -0.654 1.702 H5A 25D 43 25D H5B H5B H 0 1 N N N 104.167 -91.084 96.083 4.001 -0.714 3.050 H5B 25D 44 25D HN7 HN7 H 0 1 N N N 103.324 -93.376 96.479 2.725 -1.941 -1.053 HN7 25D 45 25D HN10 HN10 H 0 0 N N N 104.435 -92.897 93.258 0.827 -0.594 -1.260 HN10 25D 46 25D H12 H12 H 0 1 N N N 106.666 -95.537 94.179 2.307 2.522 -0.914 H12 25D 47 25D H14 H14 H 0 1 N N N 108.565 -96.942 93.868 2.294 4.981 -0.723 H14 25D 48 25D H15 H15 H 0 1 N N N 110.696 -97.426 92.756 1.092 7.036 -0.211 H15 25D 49 25D H16 H16 H 0 1 N N N 111.591 -95.867 91.079 -1.265 6.979 0.484 H16 25D 50 25D H17 H17 H 0 1 N N N 110.343 -93.824 90.528 -2.458 4.865 0.678 H17 25D 51 25D H19 H19 H 0 1 N N N 108.448 -92.408 90.847 -2.458 2.400 0.491 H19 25D 52 25D HN23 HN23 H 0 0 N N N 107.937 -90.673 91.336 -3.238 0.752 0.441 HN23 25D 53 25D H25 H25 H 0 1 N N N 106.628 -88.700 93.536 -2.849 -1.673 2.450 H25 25D 54 25D H25A H25A H 0 0 N N N 105.309 -87.829 92.684 -3.290 -3.161 1.578 H25A 25D 55 25D H25B H25B H 0 0 N N N 105.125 -89.572 93.079 -1.730 -2.368 1.252 H25B 25D 56 25D H26 H26 H 0 1 N N N 108.045 -88.643 90.149 -4.975 -0.524 1.652 H26 25D 57 25D H27 H27 H 0 1 N N N 106.239 -87.021 89.702 -5.102 0.561 -0.573 H27 25D 58 25D H27A H27A H 0 0 N N N 106.394 -86.379 91.383 -5.525 -1.002 -1.312 H27A 25D 59 25D H28 H28 H 0 1 N N N 108.556 -86.340 89.232 -7.134 0.440 0.844 H28 25D 60 25D H28A H28A H 0 0 N N N 107.562 -84.937 89.776 -7.554 0.357 -0.884 H28A 25D 61 25D H29 H29 H 0 1 N N N 109.784 -84.945 90.863 -8.802 -1.344 0.420 H29 25D 62 25D H29A H29A H 0 0 N N N 108.472 -85.172 92.057 -7.685 -2.115 -0.732 H29A 25D 63 25D H30 H30 H 0 1 N N N 110.118 -87.407 90.764 -7.136 -1.637 2.232 H30 25D 64 25D H30A H30A H 0 0 N N N 110.340 -86.778 92.427 -7.558 -3.200 1.494 H30A 25D 65 25D H31 H31 H 0 1 N N N 107.978 -87.380 92.945 -5.527 -3.079 0.076 H31 25D 66 25D H31A H31A H 0 0 N N N 108.962 -88.810 92.456 -5.106 -2.996 1.804 H31A 25D 67 25D HO34 HO34 H 0 0 N N N 103.729 -88.637 89.858 -3.303 -1.917 -2.885 HO34 25D 68 25D H36 H36 H 0 1 N N N 101.639 -95.356 93.153 5.299 -1.610 -3.095 H36 25D 69 25D H36A H36A H 0 0 N N N 102.535 -95.211 94.703 5.621 -3.305 -2.656 H36A 25D 70 25D H36B H36B H 0 0 N N N 100.743 -95.076 94.684 3.996 -2.617 -2.420 H36B 25D 71 25D H37 H37 H 0 1 N N N 100.201 -93.302 92.494 7.486 -2.590 -1.206 H37 25D 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 25D C1 C2 SING N N 1 25D C1 H1 SING N N 2 25D C1 H1A SING N N 3 25D C1 H1B SING N N 4 25D C2 C37 DOUB Y N 5 25D C2 C3 SING Y N 6 25D C3 C4 DOUB Y N 7 25D C3 H3 SING N N 8 25D C4 C6 SING Y N 9 25D C4 C5 SING N N 10 25D C5 H5 SING N N 11 25D C5 H5A SING N N 12 25D C5 H5B SING N N 13 25D C35 C6 DOUB Y N 14 25D C6 N7 SING N N 15 25D C8 N7 SING N N 16 25D N7 HN7 SING N N 17 25D N10 C8 SING N N 18 25D C8 O9 DOUB N N 19 25D C11 N10 SING N N 20 25D N10 HN10 SING N N 21 25D C20 C11 DOUB Y N 22 25D C11 C12 SING Y N 23 25D C13 C12 DOUB Y N 24 25D C12 H12 SING N N 25 25D C18 C13 SING Y N 26 25D C13 C14 SING Y N 27 25D C15 C14 DOUB Y N 28 25D C14 H14 SING N N 29 25D C16 C15 SING Y N 30 25D C15 H15 SING N N 31 25D C17 C16 DOUB Y N 32 25D C16 H16 SING N N 33 25D C17 C18 SING Y N 34 25D C17 H17 SING N N 35 25D C19 C18 DOUB Y N 36 25D C19 C20 SING Y N 37 25D C19 H19 SING N N 38 25D C21 C20 SING N N 39 25D N23 C21 SING N N 40 25D C21 O22 DOUB N N 41 25D C24 N23 SING N N 42 25D N23 HN23 SING N N 43 25D C32 C24 SING N N 44 25D C26 C24 SING N N 45 25D C24 C25 SING N N 46 25D C25 H25 SING N N 47 25D C25 H25A SING N N 48 25D C25 H25B SING N N 49 25D C27 C26 SING N N 50 25D C26 C31 SING N N 51 25D C26 H26 SING N N 52 25D C28 C27 SING N N 53 25D C27 H27 SING N N 54 25D C27 H27A SING N N 55 25D C28 C29 SING N N 56 25D C28 H28 SING N N 57 25D C28 H28A SING N N 58 25D C29 C30 SING N N 59 25D C29 H29 SING N N 60 25D C29 H29A SING N N 61 25D C30 C31 SING N N 62 25D C30 H30 SING N N 63 25D C30 H30A SING N N 64 25D C31 H31 SING N N 65 25D C31 H31A SING N N 66 25D O33 C32 DOUB N N 67 25D C32 O34 SING N N 68 25D O34 HO34 SING N N 69 25D C37 C35 SING Y N 70 25D C35 C36 SING N N 71 25D C36 H36 SING N N 72 25D C36 H36A SING N N 73 25D C36 H36B SING N N 74 25D C37 H37 SING N N 75 # 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 25D SMILES ACDLabs 10.04 "O=C(Nc1c(cc(cc1C)C)C)Nc3cc4c(cc3C(=O)NC(C(=O)O)(C)C2CCCCC2)cccc4" 25D SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(O)=O)c(C)c1" 25D SMILES CACTVS 3.341 "Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C](C)(C4CCCCC4)C(O)=O)c(C)c1" 25D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C4CCCCC4)C(=O)O)C" 25D SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C)(C4CCCCC4)C(=O)O)C" 25D InChI InChI 1.03 "InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1" 25D InChIKey InChI 1.03 ZYHGLTOSKWXGQM-PMERELPUSA-N # 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 25D "SYSTEMATIC NAME" ACDLabs 10.04 "2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-D-alanine" 25D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]propanoic 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 25D "Create component" 2008-06-10 RCSB 25D "Modify aromatic_flag" 2011-06-04 RCSB 25D "Modify descriptor" 2011-06-04 RCSB #