data_CRV # _chem_comp.id CRV _chem_comp.name "N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-08 _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 485.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CRV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FRA _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 CRV C1 C1 C 0 1 N N N 54.954 33.371 126.430 -0.742 1.525 -1.747 C1 CRV 1 CRV C2 C2 C 0 1 N N S 56.233 34.201 126.053 -1.596 0.873 -0.657 C2 CRV 2 CRV N3 N3 N 0 1 N N N 57.215 34.390 127.170 -0.719 0.277 0.360 N3 CRV 3 CRV C4 C4 C 0 1 Y N N 56.995 33.616 124.885 -2.474 1.916 -0.015 C4 CRV 4 CRV F5 F5 F 0 1 N N N 54.296 33.908 127.508 0.073 0.557 -2.342 F5 CRV 5 CRV F6 F6 F 0 1 N N N 54.074 33.342 125.377 -1.577 2.092 -2.716 F6 CRV 6 CRV F7 F7 F 0 1 N N N 55.240 32.053 126.737 0.057 2.522 -1.178 F7 CRV 7 CRV C8 C8 C 0 1 N N R 57.079 35.567 128.086 -0.359 -1.062 -0.124 C8 CRV 8 CRV C9 C9 C 0 1 N N N 57.551 36.748 127.399 -1.435 -2.043 0.265 C9 CRV 9 CRV C10 C10 C 0 1 N N N 57.829 35.337 129.430 0.971 -1.489 0.500 C10 CRV 10 CRV S11 S11 S 0 1 N N N 57.268 33.972 130.458 2.265 -0.309 0.031 S11 CRV 11 CRV C12 C12 C 0 1 N N N 57.962 32.470 129.721 3.676 -1.058 0.891 C12 CRV 12 CRV N13 N13 N 0 1 N N N 56.890 37.898 127.522 -1.318 -3.342 -0.075 N13 CRV 13 CRV O14 O14 O 0 1 N N N 58.585 36.691 126.727 -2.406 -1.664 0.885 O14 CRV 14 CRV C15 C15 C 0 1 N N N 57.250 39.154 126.944 -2.308 -4.314 0.394 C15 CRV 15 CRV N17 N17 N 0 1 N N N 58.493 41.222 127.369 -3.662 -3.640 -1.532 N17 CRV 16 CRV C18 C18 C 0 1 N N N 55.979 39.783 126.334 -1.830 -5.747 0.640 C18 CRV 17 CRV C19 C19 C 0 1 N N N 56.934 39.373 125.437 -2.162 -4.837 1.825 C19 CRV 18 CRV C20 C20 C 0 1 Y N N 56.861 34.204 123.573 -3.801 2.026 -0.390 C20 CRV 19 CRV C21 C21 C 0 1 Y N N 57.570 33.676 122.449 -4.608 2.982 0.197 C21 CRV 20 CRV C22 C22 C 0 1 Y N N 58.432 32.543 122.611 -4.086 3.831 1.162 C22 CRV 21 CRV C23 C23 C 0 1 Y N N 58.584 31.940 123.901 -2.755 3.718 1.536 C23 CRV 22 CRV C24 C24 C 0 1 Y N N 57.877 32.466 125.029 -1.954 2.757 0.951 C24 CRV 23 CRV O25 O25 O 0 1 N N N 59.106 32.039 121.549 -4.878 4.771 1.741 O25 CRV 24 CRV C26 C26 C 0 1 Y N N 57.453 31.207 130.314 4.911 -0.231 0.646 C26 CRV 25 CRV C27 C27 C 0 1 Y N N 58.222 30.523 131.318 5.726 -0.510 -0.435 C27 CRV 26 CRV C28 C28 C 0 1 Y N N 57.753 29.307 131.893 6.857 0.252 -0.663 C28 CRV 27 CRV C29 C29 C 0 1 Y N N 56.500 28.754 131.473 7.178 1.287 0.196 C29 CRV 28 CRV C30 C30 C 0 1 Y N N 55.718 29.415 130.479 6.366 1.562 1.280 C30 CRV 29 CRV C31 C31 C 0 1 Y N N 56.191 30.638 129.898 5.233 0.803 1.505 C31 CRV 30 CRV O32 O32 O 0 1 N N N 55.689 33.882 130.415 2.482 -0.392 -1.371 O32 CRV 31 CRV O33 O33 O 0 1 N N N 57.772 34.122 131.952 1.979 0.951 0.623 O33 CRV 32 CRV C16 C16 C 0 1 N N N 57.933 40.170 127.799 -3.727 -4.126 -0.147 C16 CRV 33 CRV H2 H2 H 0 1 N N N 55.806 35.180 125.789 -2.219 0.096 -1.100 H2 CRV 34 CRV HN3 HN3 H 0 1 N N N 57.140 33.577 127.747 -1.283 0.145 1.187 HN3 CRV 35 CRV H8 H8 H 0 1 N N N 56.020 35.704 128.349 -0.262 -1.042 -1.209 H8 CRV 36 CRV H101 1H10 H 0 0 N N N 58.882 35.141 129.181 0.873 -1.510 1.585 H101 CRV 37 CRV H102 2H10 H 0 0 N N N 57.641 36.243 130.025 1.238 -2.483 0.140 H102 CRV 38 CRV H121 1H12 H 0 0 N N N 59.052 32.496 129.865 3.470 -1.095 1.961 H121 CRV 39 CRV H122 2H12 H 0 0 N N N 57.662 32.468 128.663 3.835 -2.069 0.516 H122 CRV 40 CRV HN13 HN13 H 0 0 N N N 56.057 37.880 128.075 -0.579 -3.632 -0.632 HN13 CRV 41 CRV H171 1H17 H 0 0 N N N 58.641 41.856 128.128 -3.186 -4.351 -2.067 H171 CRV 42 CRV H172 2H17 H 0 0 N N N 59.373 40.986 126.956 -4.611 -3.608 -1.873 H172 CRV 43 CRV H181 1H18 H 0 0 N N N 55.571 40.793 126.488 -2.527 -6.555 0.416 H181 CRV 44 CRV H182 2H18 H 0 0 N N N 54.903 39.584 126.444 -0.779 -5.966 0.452 H182 CRV 45 CRV H191 1H19 H 0 0 N N N 56.854 38.629 124.630 -1.328 -4.457 2.416 H191 CRV 46 CRV H192 2H19 H 0 0 N N N 57.464 39.858 124.604 -3.076 -5.046 2.380 H192 CRV 47 CRV H20 H20 H 0 1 N N N 56.214 35.058 123.438 -4.206 1.365 -1.141 H20 CRV 48 CRV H21 H21 H 0 1 N N N 57.456 34.132 121.477 -5.644 3.068 -0.097 H21 CRV 49 CRV H23 H23 H 0 1 N N N 59.234 31.086 124.023 -2.347 4.377 2.288 H23 CRV 50 CRV H24 H24 H 0 1 N N N 57.999 32.005 125.998 -0.917 2.668 1.242 H24 CRV 51 CRV HO25 HO25 H 0 0 N N N 58.508 31.921 120.821 -5.278 4.360 2.519 HO25 CRV 52 CRV H27 H27 H 0 1 N N N 59.166 30.936 131.640 5.475 -1.318 -1.106 H27 CRV 53 CRV H28 H28 H 0 1 N N N 58.342 28.802 132.645 7.491 0.037 -1.510 H28 CRV 54 CRV H29 H29 H 0 1 N N N 56.146 27.832 131.911 8.063 1.880 0.019 H29 CRV 55 CRV H30 H30 H 0 1 N N N 54.773 28.996 130.165 6.617 2.371 1.951 H30 CRV 56 CRV H31 H31 H 0 1 N N N 55.600 31.137 129.144 4.598 1.019 2.352 H31 CRV 57 CRV H161 1H16 H 0 0 N N N 57.149 40.532 128.480 -4.257 -3.399 0.468 H161 CRV 58 CRV H162 2H16 H 0 0 N N N 58.804 39.597 128.149 -4.255 -5.079 -0.121 H162 CRV 59 # 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 CRV C1 C2 SING N N 1 CRV C1 F5 SING N N 2 CRV C1 F6 SING N N 3 CRV C1 F7 SING N N 4 CRV C2 N3 SING N N 5 CRV C2 C4 SING N N 6 CRV C2 H2 SING N N 7 CRV N3 C8 SING N N 8 CRV N3 HN3 SING N N 9 CRV C4 C20 DOUB Y N 10 CRV C4 C24 SING Y N 11 CRV C8 C9 SING N N 12 CRV C8 C10 SING N N 13 CRV C8 H8 SING N N 14 CRV C9 N13 SING N N 15 CRV C9 O14 DOUB N N 16 CRV C10 S11 SING N N 17 CRV C10 H101 SING N N 18 CRV C10 H102 SING N N 19 CRV S11 C12 SING N N 20 CRV S11 O32 DOUB N N 21 CRV S11 O33 DOUB N N 22 CRV C12 C26 SING N N 23 CRV C12 H121 SING N N 24 CRV C12 H122 SING N N 25 CRV N13 C15 SING N N 26 CRV N13 HN13 SING N N 27 CRV C15 C18 SING N N 28 CRV C15 C19 SING N N 29 CRV C15 C16 SING N N 30 CRV N17 C16 SING N N 31 CRV N17 H171 SING N N 32 CRV N17 H172 SING N N 33 CRV C18 C19 SING N N 34 CRV C18 H181 SING N N 35 CRV C18 H182 SING N N 36 CRV C19 H191 SING N N 37 CRV C19 H192 SING N N 38 CRV C20 C21 SING Y N 39 CRV C20 H20 SING N N 40 CRV C21 C22 DOUB Y N 41 CRV C21 H21 SING N N 42 CRV C22 C23 SING Y N 43 CRV C22 O25 SING N N 44 CRV C23 C24 DOUB Y N 45 CRV C23 H23 SING N N 46 CRV C24 H24 SING N N 47 CRV O25 HO25 SING N N 48 CRV C26 C27 SING Y N 49 CRV C26 C31 DOUB Y N 50 CRV C27 C28 DOUB Y N 51 CRV C27 H27 SING N N 52 CRV C28 C29 SING Y N 53 CRV C28 H28 SING N N 54 CRV C29 C30 DOUB Y N 55 CRV C29 H29 SING N N 56 CRV C30 C31 SING Y N 57 CRV C30 H30 SING N N 58 CRV C31 H31 SING N N 59 CRV C16 H161 SING N N 60 CRV C16 H162 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 CRV SMILES ACDLabs 10.04 "O=C(NC1(CN)CC1)C(NC(c2ccc(O)cc2)C(F)(F)F)CS(=O)(=O)Cc3ccccc3" CRV SMILES_CANONICAL CACTVS 3.341 "NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)N[C@@H](c3ccc(O)cc3)C(F)(F)F" CRV SMILES CACTVS 3.341 "NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc2)N[CH](c3ccc(O)cc3)C(F)(F)F" CRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CS(=O)(=O)C[C@@H](C(=O)NC2(CC2)CN)N[C@@H](c3ccc(cc3)O)C(F)(F)F" CRV SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CS(=O)(=O)CC(C(=O)NC2(CC2)CN)NC(c3ccc(cc3)O)C(F)(F)F" CRV InChI InChI 1.03 "InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1" CRV InChIKey InChI 1.03 DWWVPKCSDHDILN-OALUTQOASA-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 CRV "SYSTEMATIC NAME" ACDLabs 10.04 "N-[1-(aminomethyl)cyclopropyl]-3-(benzylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]-L-alaninamide" CRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(phenylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CRV "Create component" 2006-02-08 RCSB CRV "Modify descriptor" 2011-06-04 RCSB #