data_UDB # _chem_comp.id UDB _chem_comp.name "(S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)ureido)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 F2 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-19 _chem_comp.pdbx_modified_date 2012-06-22 _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 440.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UDB _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 3U7L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 UDB C C C 0 1 N N N -16.874 144.923 44.958 -1.771 -0.190 -0.979 C UDB 1 UDB N N N 0 1 N N N -16.037 146.317 46.682 0.652 -0.260 -1.088 N UDB 2 UDB O O O 0 1 N N N -16.171 145.509 44.142 -1.900 -0.945 -1.920 O UDB 3 UDB F1 F1 F 0 1 N N N -12.709 146.932 52.512 5.334 0.629 3.086 F1 UDB 4 UDB F2 F2 F 0 1 N N N -10.094 148.632 48.938 7.694 -0.823 -0.757 F2 UDB 5 UDB CA CA C 0 1 N N S -17.237 145.638 46.246 -0.501 0.603 -0.818 CA UDB 6 UDB CB CB C 0 1 N N N -18.363 146.674 46.083 -0.502 1.774 -1.802 CB UDB 7 UDB CAA CAA C 0 1 N N N -18.021 147.683 44.991 -1.792 2.580 -1.634 CAA UDB 8 UDB CAC CAC C 0 1 N N N -18.592 147.465 47.379 0.702 2.676 -1.524 CAC UDB 9 UDB CAD CAD C 0 1 N N N -19.663 145.992 45.688 -0.418 1.238 -3.233 CAD UDB 10 UDB CAG CAG C 0 1 N N N -15.473 146.187 47.871 1.852 0.028 -0.546 CAG UDB 11 UDB OAH OAH O 0 1 N N N -15.951 145.476 48.745 1.978 1.005 0.167 OAH UDB 12 UDB NAI NAI N 0 1 N N N -14.387 146.944 47.952 2.912 -0.766 -0.794 NAI UDB 13 UDB CAJ CAJ C 0 1 Y N N -13.438 147.180 48.952 4.125 -0.541 -0.135 CAJ UDB 14 UDB CAK CAK C 0 1 Y N N -13.618 146.895 50.306 4.129 -0.060 1.168 CAK UDB 15 UDB CAL CAL C 0 1 Y N N -12.579 147.202 51.200 5.330 0.162 1.819 CAL UDB 16 UDB CAM CAM C 0 1 Y N N -11.395 147.791 50.749 6.527 -0.095 1.172 CAM UDB 17 UDB CAN CAN C 0 1 Y N N -11.231 148.070 49.392 6.525 -0.574 -0.127 CAN UDB 18 UDB CAP CAP C 0 1 Y N N -12.253 147.772 48.504 5.326 -0.802 -0.780 CAP UDB 19 UDB NAS NAS N 0 1 N N N -17.294 143.674 44.709 -2.767 -0.058 -0.081 NAS UDB 20 UDB CAT CAT C 0 1 N N N -16.902 143.053 43.447 -2.669 0.950 0.978 CAT UDB 21 UDB CAU CAU C 0 1 N N N -18.065 142.662 42.558 -3.889 1.835 0.944 CAU UDB 22 UDB OAV OAV O 0 1 N N N -19.085 143.349 42.465 -4.748 1.652 0.107 OAV UDB 23 UDB NAW NAW N 0 1 N N N -17.861 141.530 41.877 -4.026 2.829 1.844 NAW UDB 24 UDB OAX OAX O 0 1 N N N -18.811 141.026 40.992 -5.172 3.660 1.812 OAX UDB 25 UDB CAY CAY C 0 1 N N N -18.125 142.840 45.589 -3.948 -0.921 -0.163 CAY UDB 26 UDB CAZ CAZ C 0 1 N N N -17.241 142.117 46.613 -3.771 -2.118 0.774 CAZ UDB 27 UDB CBA CBA C 0 1 N N N -18.080 141.575 47.775 -5.050 -2.974 0.784 CBA UDB 28 UDB CBB CBB C 0 1 N N N -17.370 140.316 48.265 -4.647 -4.373 0.276 CBB UDB 29 UDB CBC CBC C 0 1 N N N -16.388 139.896 47.175 -3.129 -4.462 0.571 CBC UDB 30 UDB CBD CBD C 0 1 N N N -16.518 140.907 46.034 -2.635 -3.027 0.261 CBD UDB 31 UDB HN HN H 0 1 N N N -15.598 146.936 46.031 0.551 -1.040 -1.656 HN UDB 32 UDB HA HA H 0 1 N N N -17.610 144.896 46.968 -0.438 0.985 0.201 HA UDB 33 UDB HAA HAA H 0 1 N N N -18.840 148.411 44.894 -1.842 2.979 -0.621 HAA UDB 34 UDB HAAA HAAA H 0 0 N N N -17.092 148.209 45.256 -1.802 3.403 -2.349 HAAA UDB 35 UDB HAAB HAAB H 0 0 N N N -17.884 147.156 44.035 -2.650 1.933 -1.813 HAAB UDB 36 UDB HAC HAC H 0 1 N N N -19.401 148.194 47.226 1.621 2.102 -1.643 HAC UDB 37 UDB HACA HACA H 0 0 N N N -18.871 146.772 48.187 0.701 3.510 -2.225 HACA UDB 38 UDB HACB HACB H 0 0 N N N -17.668 147.995 47.653 0.643 3.058 -0.504 HACB UDB 39 UDB HAD HAD H 0 1 N N N -20.455 146.747 45.576 -1.322 0.675 -3.464 HAD UDB 40 UDB HADA HADA H 0 0 N N N -19.524 145.463 44.734 -0.321 2.072 -3.928 HADA UDB 41 UDB HADB HADB H 0 0 N N N -19.951 145.272 46.468 0.450 0.585 -3.326 HADB UDB 42 UDB HNAI HNAI H 0 0 N N N -14.207 147.459 47.114 2.834 -1.494 -1.431 HNAI UDB 43 UDB HAK HAK H 0 1 N N N -14.536 146.448 50.659 3.196 0.140 1.673 HAK UDB 44 UDB HAM HAM H 0 1 N N N -10.608 148.030 51.449 7.463 0.079 1.681 HAM UDB 45 UDB HAP HAP H 0 1 N N N -12.133 147.999 47.455 5.325 -1.180 -1.792 HAP UDB 46 UDB HAT HAT H 0 1 N N N -16.281 143.773 42.894 -2.607 0.455 1.947 HAT UDB 47 UDB HATA HATA H 0 0 N N N -16.334 142.141 43.681 -1.777 1.556 0.821 HATA UDB 48 UDB HNAW HNAW H 0 0 N N N -17.004 141.032 42.006 -3.339 2.975 2.513 HNAW UDB 49 UDB HOAX HOAX H 0 0 N N N -19.565 141.603 40.974 -5.181 4.344 2.496 HOAX UDB 50 UDB HAY HAY H 0 1 N N N -18.848 143.478 46.119 -4.832 -0.356 0.132 HAY UDB 51 UDB HAYA HAYA H 0 0 N N N -18.663 142.096 44.983 -4.068 -1.276 -1.186 HAYA UDB 52 UDB HAZ HAZ H 0 1 N N N -16.513 142.875 46.937 -3.546 -1.771 1.783 HAZ UDB 53 UDB HBA HBA H 0 1 N N N -18.148 142.319 48.582 -5.445 -3.043 1.797 HBA UDB 54 UDB HBAA HBAA H 0 0 N N N -19.099 141.337 47.437 -5.796 -2.536 0.120 HBAA UDB 55 UDB HBB HBB H 0 1 N N N -16.832 140.523 49.202 -5.187 -5.147 0.821 HBB UDB 56 UDB HBBA HBBA H 0 0 N N N -18.101 139.514 48.448 -4.832 -4.459 -0.795 HBBA UDB 57 UDB HBC HBC H 0 1 N N N -15.361 139.896 47.568 -2.953 -4.713 1.617 HBC UDB 58 UDB HBCA HBCA H 0 0 N N N -16.628 138.884 46.816 -2.649 -5.187 -0.087 HBCA UDB 59 UDB HBD HBD H 0 1 N N N -17.093 140.476 45.201 -2.497 -2.895 -0.812 HBD UDB 60 UDB HBDA HBDA H 0 0 N N N -15.525 141.194 45.658 -1.709 -2.819 0.795 HBDA UDB 61 # 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 UDB C O DOUB N N 1 UDB C CA SING N N 2 UDB C NAS SING N N 3 UDB N CA SING N N 4 UDB N CAG SING N N 5 UDB F1 CAL SING N N 6 UDB F2 CAN SING N N 7 UDB CA CB SING N N 8 UDB CB CAA SING N N 9 UDB CB CAC SING N N 10 UDB CB CAD SING N N 11 UDB CAG OAH DOUB N N 12 UDB CAG NAI SING N N 13 UDB NAI CAJ SING N N 14 UDB CAJ CAK DOUB Y N 15 UDB CAJ CAP SING Y N 16 UDB CAK CAL SING Y N 17 UDB CAL CAM DOUB Y N 18 UDB CAM CAN SING Y N 19 UDB CAN CAP DOUB Y N 20 UDB NAS CAT SING N N 21 UDB NAS CAY SING N N 22 UDB CAT CAU SING N N 23 UDB CAU OAV DOUB N N 24 UDB CAU NAW SING N N 25 UDB NAW OAX SING N N 26 UDB CAY CAZ SING N N 27 UDB CAZ CBA SING N N 28 UDB CAZ CBD SING N N 29 UDB CBA CBB SING N N 30 UDB CBB CBC SING N N 31 UDB CBC CBD SING N N 32 UDB N HN SING N N 33 UDB CA HA SING N N 34 UDB CAA HAA SING N N 35 UDB CAA HAAA SING N N 36 UDB CAA HAAB SING N N 37 UDB CAC HAC SING N N 38 UDB CAC HACA SING N N 39 UDB CAC HACB SING N N 40 UDB CAD HAD SING N N 41 UDB CAD HADA SING N N 42 UDB CAD HADB SING N N 43 UDB NAI HNAI SING N N 44 UDB CAK HAK SING N N 45 UDB CAM HAM SING N N 46 UDB CAP HAP SING N N 47 UDB CAT HAT SING N N 48 UDB CAT HATA SING N N 49 UDB NAW HNAW SING N N 50 UDB OAX HOAX SING N N 51 UDB CAY HAY SING N N 52 UDB CAY HAYA SING N N 53 UDB CAZ HAZ SING N N 54 UDB CBA HBA SING N N 55 UDB CBA HBAA SING N N 56 UDB CBB HBB SING N N 57 UDB CBB HBBA SING N N 58 UDB CBC HBC SING N N 59 UDB CBC HBCA SING N N 60 UDB CBD HBD SING N N 61 UDB CBD HBDA SING N N 62 # 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 UDB SMILES ACDLabs 12.01 "Fc1cc(cc(F)c1)NC(=O)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C" UDB InChI InChI 1.03 "InChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1" UDB InChIKey InChI 1.03 AJAVBMXPKQJMJH-GOSISDBHSA-N UDB SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO" UDB SMILES CACTVS 3.370 "CC(C)(C)[CH](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC2CCCC2)CC(=O)NO" UDB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2cc(cc(c2)F)F" UDB SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C(C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2cc(cc(c2)F)F" # 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 UDB "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3,5-difluorophenyl)carbamoyl]-3-methyl-L-valyl-N~2~-(cyclopentylmethyl)-N-hydroxyglycinamide" UDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-[[3,5-bis(fluoranyl)phenyl]carbamoylamino]-N-(cyclopentylmethyl)-3,3-dimethyl-N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UDB "Create component" 2011-10-19 PDBJ #