data_MR0 # _chem_comp.id MR0 _chem_comp.name "N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H40 F2 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 610.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MR0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MR0 N1 N1 N 0 1 N N N -23.191 56.966 64.039 0.403 1.807 4.062 N1 MR0 1 MR0 C4 C4 C 0 1 N N N -25.608 57.041 64.435 -0.877 3.604 3.044 C4 MR0 2 MR0 C5 C5 C 0 1 N N N -25.409 57.542 65.770 -1.703 2.690 2.422 C5 MR0 3 MR0 C6 C6 C 0 1 N N N -26.300 58.129 68.122 -3.784 2.194 1.194 C6 MR0 4 MR0 C7 C7 C 0 1 N N N -29.286 56.176 64.474 -2.741 6.800 2.625 C7 MR0 5 MR0 C8 C8 C 0 1 N N N -24.476 56.998 63.491 0.393 3.127 3.649 C8 MR0 6 MR0 C10 C10 C 0 1 N N N -25.399 60.617 67.738 -4.944 1.792 3.384 C10 MR0 7 MR0 C13 C13 C 0 1 N N N -26.647 61.259 67.087 -4.119 0.830 4.230 C13 MR0 8 MR0 C15 C15 C 0 1 N N N -21.895 56.960 63.257 1.559 1.202 4.693 C15 MR0 9 MR0 C17 C17 C 0 1 N N N -20.959 57.928 64.034 1.176 0.775 6.124 C17 MR0 10 MR0 C20 C20 C 0 1 N N N -22.484 53.306 59.649 1.254 -4.320 1.755 C20 MR0 11 MR0 C21 C21 C 0 1 N N N -23.759 53.587 59.040 1.965 -5.370 2.324 C21 MR0 12 MR0 C22 C22 C 0 1 N N N -23.824 54.333 57.799 2.462 -6.387 1.510 C22 MR0 13 MR0 C24 C24 C 0 1 N N N -21.301 54.533 57.759 1.531 -5.291 -0.431 C24 MR0 14 MR0 C26 C26 C 0 1 N N N -22.939 61.262 63.426 2.081 3.380 8.712 C26 MR0 15 MR0 C28 C28 C 0 1 N N N -21.653 59.300 64.307 1.065 1.924 7.096 C28 MR0 16 MR0 C C C 0 1 N N N -26.517 57.604 66.722 -2.895 3.137 1.854 C MR0 17 MR0 C1 C1 C 0 1 N N N -27.812 57.157 66.313 -3.236 4.488 1.920 C1 MR0 18 MR0 C2 C2 C 0 1 N N N -27.981 56.656 64.960 -2.384 5.392 2.555 C2 MR0 19 MR0 C3 C3 C 0 1 N N N -26.883 56.602 64.036 -1.192 4.945 3.123 C3 MR0 20 MR0 O O O 0 1 N N N -26.886 57.507 69.041 -3.615 2.018 -0.020 O MR0 21 MR0 N N N 0 1 N N N -25.499 59.277 68.487 -4.782 1.553 1.952 N MR0 22 MR0 C9 C9 C 0 1 N N N -24.709 59.113 69.770 -5.719 0.609 1.359 C9 MR0 23 MR0 C11 C11 C 0 1 N N N -23.272 59.726 69.706 -6.982 1.290 0.846 C11 MR0 24 MR0 C12 C12 C 0 1 N N N -22.219 58.663 69.269 -7.977 0.308 0.245 C12 MR0 25 MR0 C14 C14 C 0 1 N N N -27.799 61.299 68.100 -4.299 1.057 5.724 C14 MR0 26 MR0 O1 O1 O 0 1 N N N -24.643 57.010 62.266 1.332 3.910 3.768 O1 MR0 27 MR0 C16 C16 C 0 1 N N N -21.246 55.606 62.984 2.110 0.046 3.830 C16 MR0 28 MR0 C18 C18 C 0 1 N N N -22.163 54.710 62.175 1.087 -1.076 3.636 C18 MR0 29 MR0 N2 N2 N 0 1 N N N -21.507 53.393 61.867 1.667 -2.143 2.786 N2 MR0 30 MR0 C19 C19 C 0 1 N N N -22.378 52.532 60.996 0.718 -3.225 2.631 C19 MR0 31 MR0 C23 C23 C 0 1 N N N -22.600 54.796 57.177 2.246 -6.348 0.133 C23 MR0 32 MR0 C25 C25 C 0 1 N N N -21.266 53.794 58.981 1.033 -4.273 0.383 C25 MR0 33 MR0 O3 O3 O 0 1 N N N -20.222 55.047 57.045 1.319 -5.253 -1.774 O3 MR0 34 MR0 C27 C27 C 0 1 N N N -22.281 60.006 63.227 2.184 2.319 7.812 C27 MR0 35 MR0 C29 C29 C 0 1 N N N -21.693 59.886 65.646 -0.155 2.562 7.257 C29 MR0 36 MR0 C30 C30 C 0 1 N N N -22.358 61.159 65.856 -0.258 3.623 8.157 C30 MR0 37 MR0 C31 C31 C 0 1 N N N -22.981 61.837 64.734 0.860 4.032 8.885 C31 MR0 38 MR0 O2 O2 O 0 1 N N N -20.039 55.850 62.232 2.499 0.557 2.555 O2 MR0 39 MR0 CO CO C 0 1 N N N -18.862 54.892 57.465 1.855 -6.326 -2.547 CO MR0 40 MR0 N7A N7A N 0 1 N N N -30.453 56.720 65.017 -1.857 7.660 3.271 N7A MR0 41 MR0 O7B O7B O 0 1 N N N -29.328 55.279 63.567 -3.805 7.224 2.142 O7B MR0 42 MR0 F30 F30 F 0 1 N N N -22.399 61.692 67.053 -1.431 4.248 8.325 F30 MR0 43 MR0 F26 F26 F 0 1 N N N -23.510 61.890 62.413 3.154 3.773 9.410 F26 MR0 44 MR0 HN1 HN1 H 0 1 N N N -23.121 56.945 65.036 -0.430 1.235 3.990 HN1 MR0 45 MR0 H5 H5 H 0 1 N N N -24.428 57.877 66.072 -1.437 1.636 2.371 H5 MR0 46 MR0 H101 1H10 H 0 0 N N N -24.686 60.449 66.918 -6.008 1.671 3.610 H101 MR0 47 MR0 H102 2H10 H 0 0 N N N -25.138 61.330 68.534 -4.669 2.833 3.584 H102 MR0 48 MR0 H131 1H13 H 0 0 N N N -26.406 62.284 66.768 -4.420 -0.197 3.993 H131 MR0 49 MR0 H132 2H13 H 0 0 N N N -26.950 60.661 66.215 -3.056 0.922 3.977 H132 MR0 50 MR0 H15 H15 H 0 1 N N N -22.106 57.281 62.226 2.317 1.994 4.740 H15 MR0 51 MR0 H171 1H17 H 0 0 N N N -20.693 57.467 64.997 0.242 0.198 6.112 H171 MR0 52 MR0 H172 2H17 H 0 0 N N N -20.063 58.109 63.422 1.932 0.079 6.514 H172 MR0 53 MR0 H21 H21 H 0 1 N N N -24.668 53.241 59.509 2.138 -5.409 3.396 H21 MR0 54 MR0 H22 H22 H 0 1 N N N -24.779 54.543 57.341 3.018 -7.211 1.949 H22 MR0 55 MR0 H1 H1 H 0 1 N N N -28.648 57.191 66.996 -4.167 4.836 1.478 H1 MR0 56 MR0 H3 H3 H 0 1 N N N -27.036 56.225 63.036 -0.527 5.650 3.619 H3 MR0 57 MR0 H91 1H9 H 0 1 N N N -25.260 59.618 70.577 -5.975 -0.118 2.136 H91 MR0 58 MR0 H92 2H9 H 0 1 N N N -24.593 58.033 69.943 -5.199 0.080 0.555 H92 MR0 59 MR0 H111 1H11 H 0 0 N N N -23.269 60.549 68.976 -7.466 1.813 1.679 H111 MR0 60 MR0 H112 2H11 H 0 0 N N N -23.004 60.088 70.710 -6.724 2.046 0.095 H112 MR0 61 MR0 H121 1H12 H 0 0 N N N -21.971 58.807 68.207 -8.264 -0.456 0.975 H121 MR0 62 MR0 H122 2H12 H 0 0 N N N -21.309 58.777 69.877 -8.885 0.835 -0.067 H122 MR0 63 MR0 H123 3H12 H 0 0 N N N -22.634 57.655 69.415 -7.561 -0.194 -0.634 H123 MR0 64 MR0 H141 1H14 H 0 0 N N N -27.390 61.309 69.121 -5.351 0.961 6.011 H141 MR0 65 MR0 H142 2H14 H 0 0 N N N -28.399 62.206 67.937 -3.725 0.316 6.290 H142 MR0 66 MR0 H143 3H14 H 0 0 N N N -28.434 60.411 67.968 -3.950 2.051 6.022 H143 MR0 67 MR0 H16 H16 H 0 1 N N N -21.035 55.100 63.937 3.010 -0.360 4.306 H16 MR0 68 MR0 H181 1H18 H 0 0 N N N -23.080 54.524 62.754 0.181 -0.714 3.140 H181 MR0 69 MR0 H182 2H18 H 0 0 N N N -22.394 55.215 61.225 0.812 -1.528 4.594 H182 MR0 70 MR0 HN2 HN2 H 0 1 N N N -20.646 53.566 61.390 1.889 -1.737 1.887 HN2 MR0 71 MR0 H191 1H19 H 0 0 N N N -23.370 52.389 61.448 -0.202 -2.808 2.208 H191 MR0 72 MR0 H192 2H19 H 0 0 N N N -21.959 51.524 60.861 0.475 -3.603 3.629 H192 MR0 73 MR0 H23 H23 H 0 1 N N N -22.658 55.353 56.253 2.635 -7.144 -0.496 H23 MR0 74 MR0 H25 H25 H 0 1 N N N -20.308 53.585 59.433 0.477 -3.450 -0.059 H25 MR0 75 MR0 H27 H27 H 0 1 N N N -22.257 59.578 62.236 3.139 1.818 7.684 H27 MR0 76 MR0 H29 H29 H 0 1 N N N -21.229 59.373 66.476 -1.031 2.250 6.696 H29 MR0 77 MR0 H31 H31 H 0 1 N N N -23.480 62.782 64.888 0.779 4.857 9.586 H31 MR0 78 MR0 HO2 HO2 H 0 1 N N N -20.247 55.904 61.307 3.366 0.972 2.679 HO2 MR0 79 MR0 HO1 1HO H 0 1 N N N -18.207 54.852 56.582 2.828 -6.616 -2.143 HO1 MR0 80 MR0 HO2A 2HO H 0 0 N N N -18.574 55.745 58.097 1.960 -6.010 -3.588 HO2A MR0 81 MR0 HO3 3HO H 0 1 N N N -18.760 53.959 58.039 1.173 -7.178 -2.494 HO3 MR0 82 MR0 H7A1 1H7A H 0 0 N N N -31.250 56.296 64.586 -1.002 7.286 3.669 H7A1 MR0 83 MR0 H7A2 2H7A H 0 0 N N N -30.486 57.424 65.726 -2.049 8.653 3.352 H7A2 MR0 84 # 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 MR0 N1 C15 SING N N 1 MR0 N1 C8 SING N N 2 MR0 N1 HN1 SING N N 3 MR0 C4 C8 SING N N 4 MR0 C4 C3 DOUB N N 5 MR0 C4 C5 SING N N 6 MR0 C5 C DOUB N N 7 MR0 C5 H5 SING N N 8 MR0 C6 C SING N N 9 MR0 C6 N SING N N 10 MR0 C6 O DOUB N N 11 MR0 C7 O7B DOUB N N 12 MR0 C7 C2 SING N N 13 MR0 C7 N7A SING N N 14 MR0 C8 O1 DOUB N N 15 MR0 C10 C13 SING N N 16 MR0 C10 N SING N N 17 MR0 C10 H101 SING N N 18 MR0 C10 H102 SING N N 19 MR0 C13 C14 SING N N 20 MR0 C13 H131 SING N N 21 MR0 C13 H132 SING N N 22 MR0 C15 C16 SING N N 23 MR0 C15 C17 SING N N 24 MR0 C15 H15 SING N N 25 MR0 C17 C28 SING N N 26 MR0 C17 H171 SING N N 27 MR0 C17 H172 SING N N 28 MR0 C20 C25 DOUB N N 29 MR0 C20 C21 SING N N 30 MR0 C20 C19 SING N N 31 MR0 C21 C22 DOUB N N 32 MR0 C21 H21 SING N N 33 MR0 C22 C23 SING N N 34 MR0 C22 H22 SING N N 35 MR0 C24 O3 SING N N 36 MR0 C24 C23 DOUB N N 37 MR0 C24 C25 SING N N 38 MR0 C26 F26 SING N N 39 MR0 C26 C27 DOUB N N 40 MR0 C26 C31 SING N N 41 MR0 C28 C27 SING N N 42 MR0 C28 C29 DOUB N N 43 MR0 C C1 SING N N 44 MR0 C1 C2 DOUB N N 45 MR0 C1 H1 SING N N 46 MR0 C2 C3 SING N N 47 MR0 C3 H3 SING N N 48 MR0 N C9 SING N N 49 MR0 C9 C11 SING N N 50 MR0 C9 H91 SING N N 51 MR0 C9 H92 SING N N 52 MR0 C11 C12 SING N N 53 MR0 C11 H111 SING N N 54 MR0 C11 H112 SING N N 55 MR0 C12 H121 SING N N 56 MR0 C12 H122 SING N N 57 MR0 C12 H123 SING N N 58 MR0 C14 H141 SING N N 59 MR0 C14 H142 SING N N 60 MR0 C14 H143 SING N N 61 MR0 C16 C18 SING N N 62 MR0 C16 O2 SING N N 63 MR0 C16 H16 SING N N 64 MR0 C18 N2 SING N N 65 MR0 C18 H181 SING N N 66 MR0 C18 H182 SING N N 67 MR0 N2 C19 SING N N 68 MR0 N2 HN2 SING N N 69 MR0 C19 H191 SING N N 70 MR0 C19 H192 SING N N 71 MR0 C23 H23 SING N N 72 MR0 C25 H25 SING N N 73 MR0 O3 CO SING N N 74 MR0 C27 H27 SING N N 75 MR0 C29 C30 SING N N 76 MR0 C29 H29 SING N N 77 MR0 C30 C31 DOUB N N 78 MR0 C30 F30 SING N N 79 MR0 C31 H31 SING N N 80 MR0 O2 HO2 SING N N 81 MR0 CO HO1 SING N N 82 MR0 CO HO2A SING N N 83 MR0 CO HO3 SING N N 84 MR0 N7A H7A1 SING N N 85 MR0 N7A H7A2 SING N N 86 # 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 MR0 SMILES ACDLabs 10.04 "O=C(N)c1cc(cc(C(=O)N(CCC)CCC)c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3" MR0 SMILES_CANONICAL CACTVS 3.341 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)C(N)=O" MR0 SMILES CACTVS 3.341 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)C(N)=O" MR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)OC)O)C(=O)N" MR0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)OC)O)C(=O)N" MR0 InChI InChI 1.03 "InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1" MR0 InChIKey InChI 1.03 XIQAKRFMIYGAIR-XZWHSSHBSA-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 MR0 "SYSTEMATIC NAME" ACDLabs 10.04 "N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide" MR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-N5,N5-dipropyl-benzene-1,3,5-tricarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MR0 "Create component" 2007-03-28 RCSB MR0 "Modify descriptor" 2011-06-04 RCSB #