data_23H # _chem_comp.id 23H _chem_comp.name "N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H33 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-26 _chem_comp.pdbx_modified_date 2013-09-27 _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 515.607 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23H _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 4MDS _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 23H O1 O1 O 0 1 N N N -13.412 16.290 -23.514 -2.036 -1.451 0.742 O1 23H 1 23H C1 C1 C 0 1 N N N -14.039 15.246 -23.752 -1.628 -0.354 0.424 C1 23H 2 23H N1 N1 N 0 1 N N N -15.349 15.213 -23.456 -0.350 -0.199 0.027 N1 23H 3 23H C2 C2 C 0 1 N N R -16.072 16.411 -22.937 0.107 1.095 -0.486 C2 23H 4 23H C3 C3 C 0 1 N N N -16.143 17.480 -24.007 1.227 1.612 0.380 C3 23H 5 23H O2 O2 O 0 1 N N N -16.387 17.174 -25.172 1.831 0.853 1.107 O2 23H 6 23H N2 N2 N 0 1 N N N -15.912 18.732 -23.600 1.556 2.919 0.346 N2 23H 7 23H C24 C24 C 0 1 N N N -15.986 19.976 -24.395 2.703 3.405 1.117 C24 23H 8 23H C25 C25 C 0 1 N N N -17.461 20.209 -24.778 3.973 2.691 0.650 C25 23H 9 23H C27 C27 C 0 1 N N N -15.135 19.979 -25.655 2.858 4.912 0.906 C27 23H 10 23H C28 C28 C 0 1 N N N -13.723 19.453 -25.488 4.055 5.420 1.712 C28 23H 11 23H C26 C26 C 0 1 N N N -15.539 21.095 -23.439 2.475 3.120 2.603 C26 23H 12 23H C19 C19 C 0 1 Y N N -17.430 16.118 -22.381 0.600 0.930 -1.900 C19 23H 13 23H C20 C20 C 0 1 Y N N -18.574 16.211 -23.174 0.637 -0.226 -2.595 C20 23H 14 23H C21 C21 C 0 1 Y N N -19.606 15.844 -22.342 1.166 0.064 -3.868 C21 23H 15 23H C22 C22 C 0 1 Y N N -19.089 15.550 -21.096 1.432 1.385 -3.903 C22 23H 16 23H N7 N7 N 0 1 Y N N -17.755 15.723 -21.152 1.082 1.923 -2.701 N7 23H 17 23H C23 C23 C 0 1 N N N -16.798 15.515 -20.035 1.206 3.335 -2.328 C23 23H 18 23H C11 C11 C 0 1 Y N N -16.103 14.034 -23.742 0.543 -1.275 0.104 C11 23H 19 23H C12 C12 C 0 1 Y N N -17.007 14.078 -24.793 0.154 -2.457 0.723 C12 23H 20 23H C13 C13 C 0 1 Y N N -17.804 12.973 -25.116 1.034 -3.518 0.798 C13 23H 21 23H C16 C16 C 0 1 Y N N -15.997 12.856 -23.001 1.815 -1.164 -0.443 C16 23H 22 23H C15 C15 C 0 1 Y N N -16.777 11.737 -23.337 2.694 -2.225 -0.367 C15 23H 23 23H C14 C14 C 0 1 Y N N -17.688 11.786 -24.394 2.307 -3.404 0.256 C14 23H 24 23H N6 N6 N 0 1 N N N -18.407 10.627 -24.637 3.200 -4.481 0.333 N6 23H 25 23H C17 C17 C 0 1 N N N -19.380 10.385 -25.522 4.521 -4.252 0.473 C17 23H 26 23H C18 C18 C 0 1 N N N -20.053 9.058 -25.645 5.493 -5.403 0.436 C18 23H 27 23H O3 O3 O 0 1 N N N -19.766 11.279 -26.261 4.927 -3.120 0.629 O3 23H 28 23H C4 C4 C 0 1 N N N -13.297 14.052 -24.338 -2.553 0.836 0.468 C4 23H 29 23H N3 N3 N 0 1 Y N N -12.018 14.547 -24.774 -3.878 0.407 0.923 N3 23H 30 23H N4 N4 N 0 1 Y N N -10.907 14.323 -24.018 -4.335 0.359 2.248 N4 23H 31 23H N5 N5 N 0 1 Y N N -9.814 14.943 -24.563 -5.549 -0.067 2.267 N5 23H 32 23H C10 C10 C 0 1 Y N N -10.281 15.585 -25.666 -5.975 -0.323 1.013 C10 23H 33 23H C5 C5 C 0 1 Y N N -11.659 15.349 -25.788 -4.920 -0.020 0.135 C5 23H 34 23H C9 C9 C 0 1 Y N N -9.583 16.376 -26.572 -7.186 -0.794 0.492 C9 23H 35 23H C8 C8 C 0 1 Y N N -10.302 16.940 -27.640 -7.330 -0.959 -0.854 C8 23H 36 23H C7 C7 C 0 1 Y N N -11.680 16.703 -27.763 -6.286 -0.665 -1.722 C7 23H 37 23H C6 C6 C 0 1 Y N N -12.387 15.914 -26.848 -5.087 -0.193 -1.235 C6 23H 38 23H H1 H1 H 0 1 N N N -15.468 16.822 -22.115 -0.721 1.804 -0.471 H1 23H 39 23H H2 H2 H 0 1 N N N -15.658 18.841 -22.639 1.035 3.537 -0.190 H2 23H 40 23H H3 H3 H 0 1 N N N -18.081 20.208 -23.869 4.135 2.894 -0.409 H3 23H 41 23H H4 H4 H 0 1 N N N -17.559 21.179 -25.287 4.825 3.053 1.224 H4 23H 42 23H H5 H5 H 0 1 N N N -17.796 19.406 -25.451 3.862 1.617 0.800 H5 23H 43 23H H6 H6 H 0 1 N N N -15.070 21.015 -26.018 3.020 5.116 -0.153 H6 23H 44 23H H7 H7 H 0 1 N N N -15.642 19.358 -26.408 1.954 5.421 1.239 H7 23H 45 23H H8 H8 H 0 1 N N N -13.198 19.499 -26.453 3.893 5.217 2.770 H8 23H 46 23H H9 H9 H 0 1 N N N -13.188 20.068 -24.750 4.960 4.911 1.378 H9 23H 47 23H H10 H10 H 0 1 N N N -13.759 18.410 -25.140 4.166 6.494 1.561 H10 23H 48 23H H11 H11 H 0 1 N N N -16.165 21.077 -22.535 2.365 2.046 2.754 H11 23H 49 23H H12 H12 H 0 1 N N N -14.487 20.940 -23.159 3.328 3.481 3.178 H12 23H 50 23H H13 H13 H 0 1 N N N -15.645 22.069 -23.939 1.571 3.628 2.937 H13 23H 51 23H H14 H14 H 0 1 N N N -18.636 16.506 -24.211 0.320 -1.195 -2.240 H14 23H 52 23H H15 H15 H 0 1 N N N -20.649 15.794 -22.618 1.328 -0.643 -4.668 H15 23H 53 23H H16 H16 H 0 1 N N N -19.654 15.237 -20.231 1.847 1.925 -4.741 H16 23H 54 23H H17 H17 H 0 1 N N N -17.346 15.189 -19.138 2.175 3.503 -1.858 H17 23H 55 23H H18 H18 H 0 1 N N N -16.066 14.744 -20.318 1.123 3.955 -3.221 H18 23H 56 23H H19 H19 H 0 1 N N N -16.273 16.458 -19.822 0.412 3.597 -1.628 H19 23H 57 23H H20 H20 H 0 1 N N N -17.098 14.984 -25.374 -0.836 -2.545 1.145 H20 23H 58 23H H21 H21 H 0 1 N N N -18.512 13.041 -25.929 0.732 -4.436 1.280 H21 23H 59 23H H22 H22 H 0 1 N N N -15.313 12.805 -22.167 2.115 -0.247 -0.928 H22 23H 60 23H H23 H23 H 0 1 N N N -16.670 10.825 -22.769 3.683 -2.138 -0.792 H23 23H 61 23H H24 H24 H 0 1 N N N -18.159 9.849 -24.060 2.868 -5.391 0.287 H24 23H 62 23H H25 H25 H 0 1 N N N -20.828 9.110 -26.424 5.817 -5.573 -0.591 H25 23H 63 23H H26 H26 H 0 1 N N N -19.310 8.294 -25.917 6.359 -5.168 1.056 H26 23H 64 23H H27 H27 H 0 1 N N N -20.517 8.792 -24.684 5.007 -6.302 0.817 H27 23H 65 23H H28 H28 H 0 1 N N N -13.856 13.637 -25.190 -2.155 1.580 1.157 H28 23H 66 23H H29 H29 H 0 1 N N N -13.163 13.273 -23.573 -2.634 1.270 -0.529 H29 23H 67 23H H30 H30 H 0 1 N N N -8.523 16.551 -26.459 -8.006 -1.027 1.156 H30 23H 68 23H H31 H31 H 0 1 N N N -9.794 17.556 -28.367 -8.267 -1.323 -1.251 H31 23H 69 23H H32 H32 H 0 1 N N N -12.213 17.145 -28.592 -6.417 -0.801 -2.785 H32 23H 70 23H H33 H33 H 0 1 N N N -13.449 15.747 -26.953 -4.278 0.034 -1.913 H33 23H 71 # 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 23H C7 C8 DOUB Y N 1 23H C7 C6 SING Y N 2 23H C8 C9 SING Y N 3 23H C6 C5 DOUB Y N 4 23H C9 C10 DOUB Y N 5 23H O3 C17 DOUB N N 6 23H C5 C10 SING Y N 7 23H C5 N3 SING Y N 8 23H C10 N5 SING Y N 9 23H C27 C28 SING N N 10 23H C27 C24 SING N N 11 23H C18 C17 SING N N 12 23H C17 N6 SING N N 13 23H O2 C3 DOUB N N 14 23H C13 C12 DOUB Y N 15 23H C13 C14 SING Y N 16 23H C12 C11 SING Y N 17 23H C25 C24 SING N N 18 23H N3 C4 SING N N 19 23H N3 N4 SING Y N 20 23H N6 C14 SING N N 21 23H N5 N4 DOUB Y N 22 23H C24 N2 SING N N 23 23H C24 C26 SING N N 24 23H C14 C15 DOUB Y N 25 23H C4 C1 SING N N 26 23H C3 N2 SING N N 27 23H C3 C2 SING N N 28 23H C1 O1 DOUB N N 29 23H C1 N1 SING N N 30 23H C11 N1 SING N N 31 23H C11 C16 DOUB Y N 32 23H N1 C2 SING N N 33 23H C15 C16 SING Y N 34 23H C20 C19 DOUB Y N 35 23H C20 C21 SING Y N 36 23H C2 C19 SING N N 37 23H C19 N7 SING Y N 38 23H C21 C22 DOUB Y N 39 23H N7 C22 SING Y N 40 23H N7 C23 SING N N 41 23H C2 H1 SING N N 42 23H N2 H2 SING N N 43 23H C25 H3 SING N N 44 23H C25 H4 SING N N 45 23H C25 H5 SING N N 46 23H C27 H6 SING N N 47 23H C27 H7 SING N N 48 23H C28 H8 SING N N 49 23H C28 H9 SING N N 50 23H C28 H10 SING N N 51 23H C26 H11 SING N N 52 23H C26 H12 SING N N 53 23H C26 H13 SING N N 54 23H C20 H14 SING N N 55 23H C21 H15 SING N N 56 23H C22 H16 SING N N 57 23H C23 H17 SING N N 58 23H C23 H18 SING N N 59 23H C23 H19 SING N N 60 23H C12 H20 SING N N 61 23H C13 H21 SING N N 62 23H C16 H22 SING N N 63 23H C15 H23 SING N N 64 23H N6 H24 SING N N 65 23H C18 H25 SING N N 66 23H C18 H26 SING N N 67 23H C18 H27 SING N N 68 23H C4 H28 SING N N 69 23H C4 H29 SING N N 70 23H C9 H30 SING N N 71 23H C8 H31 SING N N 72 23H C7 H32 SING N N 73 23H C6 H33 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 23H SMILES ACDLabs 12.01 "O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C" 23H InChI InChI 1.03 "InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1" 23H InChIKey InChI 1.03 BCIIGGMNYNWRQK-AREMUKBSSA-N 23H SMILES_CANONICAL CACTVS 3.385 "CCC(C)(C)NC(=O)[C@H](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C" 23H SMILES CACTVS 3.385 "CCC(C)(C)NC(=O)[CH](N(C(=O)Cn1nnc2ccccc12)c3ccc(NC(C)=O)cc3)c4cccn4C" 23H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3" 23H SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)NC(=O)C(c1cccn1C)N(c2ccc(cc2)NC(=O)C)C(=O)Cn3c4ccccc4nn3" # 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 23H "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide" 23H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)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 23H "Create component" 2013-08-26 RCSB 23H "Initial release" 2013-10-02 RCSB #