data_L00 # _chem_comp.id L00 _chem_comp.name ;(2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H35 Cl N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLO PROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETHANESULFONAMIDE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-10 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 563.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L00 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 L00 N5 N5 N 0 1 N N N 30.709 45.260 1.447 -10.184 -4.917 2.245 N5 L00 1 L00 C9 C9 C 0 1 Y N N 29.782 44.304 1.066 -10.655 -3.596 2.449 C9 L00 2 L00 C10 C10 C 0 1 Y N N 30.087 42.905 1.067 -12.024 -3.393 2.382 C10 L00 3 L00 C11 C11 C 0 1 Y N N 29.072 42.012 0.660 -12.512 -2.100 2.579 C11 L00 4 L00 C12 C12 C 0 1 Y N N 27.796 42.511 0.273 -11.606 -1.068 2.835 C12 L00 5 L00 C13 C13 C 0 1 Y N N 27.532 43.902 0.277 -10.255 -1.376 2.882 C13 L00 6 L00 N1 N1 N 0 1 Y N N 28.532 44.723 0.667 -9.755 -2.618 2.695 N1 L00 7 L00 N2 N2 N 0 1 N N S 26.312 44.452 -0.057 -9.269 -0.371 3.139 N2 L00 8 L00 S1 S1 S 0 1 N N N 25.587 45.475 0.989 -8.586 0.434 1.775 S1 L00 9 L00 C15 C15 C 0 1 N N N 26.150 47.137 0.566 -7.192 -0.611 1.411 C15 L00 10 L00 C16 C16 C 0 1 N N N 25.844 44.408 -1.453 -8.407 -0.550 4.340 C16 L00 11 L00 O2 O2 O 0 1 N N N 26.074 45.180 2.303 -8.051 1.718 2.192 O2 L00 12 L00 O3 O3 O 0 1 N N N 24.176 45.404 0.749 -9.494 0.356 0.646 O3 L00 13 L00 C20 C20 C 0 1 N N R 31.262 38.056 2.478 -17.093 -3.277 3.022 C20 L00 14 L00 N6 N6 N 0 1 N N N 31.088 38.686 3.798 -17.113 -3.664 4.431 N6 L00 15 L00 C21 C21 C 0 1 N N N 30.727 36.603 2.554 -18.429 -2.541 2.772 C21 L00 16 L00 C22 C22 C 0 1 N N N 32.698 38.140 1.891 -17.068 -4.558 2.135 C22 L00 17 L00 C23 C23 C 0 1 Y N N 34.116 42.042 0.572 -17.264 -3.896 -2.090 C23 L00 18 L00 C24 C24 C 0 1 Y N N 33.526 41.136 -0.403 -18.438 -4.060 -1.355 C24 L00 19 L00 C25 C25 C 0 1 Y N N 33.083 39.831 0.039 -18.374 -4.276 0.022 C25 L00 20 L00 C26 C26 C 0 1 Y N N 33.228 39.483 1.452 -17.137 -4.324 0.640 C26 L00 21 L00 C27 C27 C 0 1 Y N N 33.811 40.398 2.433 -15.962 -4.164 -0.073 C27 L00 22 L00 C28 C28 C 0 1 Y N N 34.263 41.710 1.982 -16.026 -3.948 -1.449 C28 L00 23 L00 N3 N3 N 0 1 Y N N 29.659 38.486 0.460 -15.943 -1.167 2.272 N3 L00 24 L00 N4 N4 N 0 1 Y N N 29.127 39.547 -0.004 -14.610 -0.823 2.142 N4 L00 25 L00 C29 C29 C 0 1 Y N N 29.452 40.607 0.781 -13.928 -1.882 2.511 C29 L00 26 L00 O4 O4 O 0 1 Y N N 30.239 40.120 1.720 -14.711 -2.931 2.885 O4 L00 27 L00 C30 C30 C 0 1 Y N N 30.367 38.820 1.543 -15.900 -2.364 2.693 C30 L00 28 L00 C1 C1 C 0 1 N N N 32.095 44.953 1.877 -8.768 -5.202 2.301 C1 L00 29 L00 C2 C2 C 0 1 N N N 30.333 46.680 1.451 -11.119 -5.992 1.993 C2 L00 30 L00 CL CL CL 0 0 N N N 26.512 41.449 -0.103 -12.149 0.555 3.089 CL L00 31 L00 C3 C3 C 0 1 N N N 30.328 47.292 0.051 -11.518 -5.987 0.529 C3 L00 32 L00 O1 O1 O 0 1 N N N 31.629 47.302 -0.536 -12.409 -7.066 0.279 O1 L00 33 L00 C4 C4 C 0 1 N N N 32.390 48.423 -0.066 -12.808 -7.108 -1.085 C4 L00 34 L00 C5 C5 C 0 1 N N S 32.278 45.484 4.445 -7.469 -4.554 4.426 C5 L00 35 L00 C6 C6 C 0 1 N N R 32.114 44.501 3.299 -8.339 -5.526 3.692 C6 L00 36 L00 C7 C7 C 0 1 N N N 33.478 44.737 3.912 -6.902 -5.858 3.947 C7 L00 37 L00 C8 C8 C 0 1 N N N 31.610 44.959 5.646 -7.687 -4.350 5.879 C8 L00 38 L00 H10 H10 H 0 1 N N N 31.060 42.545 1.369 -12.701 -4.218 2.181 H10 L00 39 L00 H151 1H15 H 0 0 N N N 26.265 47.731 1.485 -6.491 -0.554 2.246 H151 L00 40 L00 H152 2H15 H 0 0 N N N 27.118 47.075 0.047 -7.551 -1.633 1.284 H152 L00 41 L00 H153 3H15 H 0 0 N N N 25.411 47.618 -0.091 -6.723 -0.253 0.493 H153 L00 42 L00 H161 1H16 H 0 0 N N N 24.744 44.397 -1.471 -7.352 -0.515 4.054 H161 L00 43 L00 H162 2H16 H 0 0 N N N 26.211 45.295 -1.991 -8.611 -1.515 4.812 H162 L00 44 L00 H163 3H16 H 0 0 N N N 26.228 43.499 -1.940 -8.600 0.244 5.067 H163 L00 45 L00 HN61 1HN6 H 0 0 N N N 31.049 37.978 4.503 -17.566 -3.055 5.077 HN61 L00 46 L00 HN62 2HN6 H 0 0 N N N 31.859 39.296 3.981 -16.509 -4.401 4.723 HN62 L00 47 L00 H211 1H21 H 0 0 N N N 30.600 36.205 1.537 -18.581 -1.699 3.454 H211 L00 48 L00 H212 2H21 H 0 0 N N N 31.444 35.977 3.106 -18.483 -2.156 1.746 H212 L00 49 L00 H213 3H21 H 0 0 N N N 29.757 36.596 3.073 -19.281 -3.220 2.907 H213 L00 50 L00 H221 1H22 H 0 0 N N N 32.709 37.495 1.000 -17.905 -5.215 2.411 H221 L00 51 L00 H222 2H22 H 0 0 N N N 33.351 37.851 2.728 -16.164 -5.145 2.349 H222 L00 52 L00 H23 H23 H 0 1 N N N 34.461 43.007 0.233 -17.313 -3.728 -3.162 H23 L00 53 L00 H24 H24 H 0 1 N N N 33.421 41.432 -1.436 -19.401 -4.020 -1.854 H24 L00 54 L00 H25 H25 H 0 1 N N N 32.654 39.129 -0.660 -19.293 -4.402 0.586 H25 L00 55 L00 H27 H27 H 0 1 N N N 33.905 40.109 3.469 -14.993 -4.203 0.418 H27 L00 56 L00 H28 H28 H 0 1 N N N 34.695 42.416 2.676 -15.112 -3.820 -2.022 H28 L00 57 L00 H11 1H1 H 0 1 N N N 32.501 44.154 1.240 -8.570 -6.044 1.632 H11 L00 58 L00 H12 2H1 H 0 1 N N N 32.706 45.863 1.785 -8.236 -4.322 1.926 H12 L00 59 L00 H21 1H2 H 0 1 N N N 31.059 47.230 2.068 -11.989 -5.848 2.642 H21 L00 60 L00 H22 2H2 H 0 1 N N N 29.311 46.754 1.852 -10.631 -6.936 2.252 H22 L00 61 L00 H31 1H3 H 0 1 N N N 29.968 48.329 0.123 -10.634 -6.126 -0.101 H31 L00 62 L00 H32 2H3 H 0 1 N N N 29.673 46.679 -0.585 -12.012 -5.051 0.249 H32 L00 63 L00 H41 1H4 H 0 1 N N N 32.585 48.309 1.011 -13.887 -7.267 -1.145 H41 L00 64 L00 H42 2H4 H 0 1 N N N 33.346 48.470 -0.608 -12.280 -7.917 -1.595 H42 L00 65 L00 H43 3H4 H 0 1 N N N 31.823 49.349 -0.240 -12.556 -6.156 -1.558 H43 L00 66 L00 H5 H5 H 0 1 N N N 32.113 46.552 4.652 -7.152 -3.647 3.928 H5 L00 67 L00 H6 H6 H 0 1 N N N 31.385 43.691 3.148 -9.098 -6.071 4.231 H6 L00 68 L00 H71 1H7 H 0 1 N N N 34.171 44.043 4.410 -6.229 -5.848 3.098 H71 L00 69 L00 H72 2H7 H 0 1 N N N 34.475 45.011 3.537 -6.665 -6.607 4.694 H72 L00 70 L00 H81 1H8 H 0 1 N N N 32.349 44.828 6.450 -6.759 -4.038 6.367 H81 L00 71 L00 H82 2H8 H 0 1 N N N 30.835 45.667 5.973 -8.443 -3.578 6.050 H82 L00 72 L00 H83 3H8 H 0 1 N N N 31.146 43.989 5.413 -8.028 -5.277 6.350 H83 L00 73 # # 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 L00 N5 C9 SING N N 1 L00 N5 C2 SING N N 2 L00 N5 C1 SING N N 3 L00 C9 N1 DOUB Y N 4 L00 C9 C10 SING Y N 5 L00 C10 C11 DOUB Y N 6 L00 C10 H10 SING N N 7 L00 C11 C12 SING Y N 8 L00 C11 C29 SING Y N 9 L00 C12 CL SING N N 10 L00 C12 C13 DOUB Y N 11 L00 C13 N2 SING N N 12 L00 C13 N1 SING Y N 13 L00 N2 C16 SING N N 14 L00 N2 S1 SING N N 15 L00 S1 C15 SING N N 16 L00 S1 O3 DOUB N N 17 L00 S1 O2 DOUB N N 18 L00 C15 H151 SING N N 19 L00 C15 H152 SING N N 20 L00 C15 H153 SING N N 21 L00 C16 H161 SING N N 22 L00 C16 H162 SING N N 23 L00 C16 H163 SING N N 24 L00 C20 C30 SING N N 25 L00 C20 C22 SING N N 26 L00 C20 C21 SING N N 27 L00 C20 N6 SING N N 28 L00 N6 HN61 SING N N 29 L00 N6 HN62 SING N N 30 L00 C21 H211 SING N N 31 L00 C21 H212 SING N N 32 L00 C21 H213 SING N N 33 L00 C22 C26 SING N N 34 L00 C22 H221 SING N N 35 L00 C22 H222 SING N N 36 L00 C23 C24 SING Y N 37 L00 C23 C28 DOUB Y N 38 L00 C23 H23 SING N N 39 L00 C24 C25 DOUB Y N 40 L00 C24 H24 SING N N 41 L00 C25 C26 SING Y N 42 L00 C25 H25 SING N N 43 L00 C26 C27 DOUB Y N 44 L00 C27 C28 SING Y N 45 L00 C27 H27 SING N N 46 L00 C28 H28 SING N N 47 L00 N3 N4 SING Y N 48 L00 N3 C30 DOUB Y N 49 L00 N4 C29 DOUB Y N 50 L00 C29 O4 SING Y N 51 L00 O4 C30 SING Y N 52 L00 C1 C6 SING N N 53 L00 C1 H11 SING N N 54 L00 C1 H12 SING N N 55 L00 C2 C3 SING N N 56 L00 C2 H21 SING N N 57 L00 C2 H22 SING N N 58 L00 C3 O1 SING N N 59 L00 C3 H31 SING N N 60 L00 C3 H32 SING N N 61 L00 O1 C4 SING N N 62 L00 C4 H41 SING N N 63 L00 C4 H42 SING N N 64 L00 C4 H43 SING N N 65 L00 C5 C6 SING N N 66 L00 C5 C7 SING N N 67 L00 C5 C8 SING N N 68 L00 C5 H5 SING N N 69 L00 C6 C7 SING N N 70 L00 C6 H6 SING N N 71 L00 C7 H71 SING N N 72 L00 C7 H72 SING N N 73 L00 C8 H81 SING N N 74 L00 C8 H82 SING N N 75 L00 C8 H83 SING N N 76 # # 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 L00 SMILES ACDLabs 10.04 "O=S(=O)(N(c2nc(N(CC1CC1C)CCOC)cc(c2Cl)c3nnc(o3)C(N)(C)Cc4ccccc4)C)C" L00 SMILES_CANONICAL CACTVS 3.341 "COCCN(C[C@H]1C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C@](C)(N)Cc4ccccc4" L00 SMILES CACTVS 3.341 "COCCN(C[CH]1C[CH]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C](C)(N)Cc4ccccc4" L00 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1C[C@@H]1CN(CCOC)c2cc(c(c(n2)[N@](C)S(=O)(=O)C)Cl)c3nnc(o3)[C@@](C)(Cc4ccccc4)N" L00 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC1CN(CCOC)c2cc(c(c(n2)N(C)S(=O)(=O)C)Cl)c3nnc(o3)C(C)(Cc4ccccc4)N" L00 InChI InChI 1.03 "InChI=1S/C26H35ClN6O4S/c1-17-13-19(17)16-33(11-12-36-4)21-14-20(22(27)23(29-21)32(3)38(5,34)35)24-30-31-25(37-24)26(2,28)15-18-9-7-6-8-10-18/h6-10,14,17,19H,11-13,15-16,28H2,1-5H3/t17-,19+,26+/m0/s1" L00 InChIKey InChI 1.03 NIFMMESJJLKLHP-BNJIMDBKSA-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 L00 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-3-chloro-6-[(2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino]pyridin-2-yl)-N-methylmethanesulfonamide" L00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[5-[(2R)-2-amino-1-phenyl-propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]pyridin-2-yl]-N-methyl-methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L00 "Create component" 2006-11-10 RCSB L00 "Modify aromatic_flag" 2011-06-04 RCSB L00 "Modify descriptor" 2011-06-04 RCSB L00 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L00 _pdbx_chem_comp_synonyms.name "N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETHANESULFONAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##