data_MDB # _chem_comp.id MDB _chem_comp.name "(S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethyl)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 N4 O5" _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 434.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MDB _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 3U7K _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 MDB C C C 0 1 N N N -16.739 84.879 68.791 -1.727 -0.255 -0.744 C MDB 1 MDB N N N 0 1 N N N -15.844 86.327 70.367 0.698 -0.216 -0.672 N MDB 2 MDB O O O 0 1 N N N -15.990 85.415 67.982 -1.794 -1.032 -1.673 O MDB 3 MDB CA CA C 0 1 N N S -17.093 85.670 70.033 -0.506 0.612 -0.575 CA MDB 4 MDB CB CB C 0 1 N N N -18.249 86.664 69.837 -0.481 1.679 -1.671 CB MDB 5 MDB CAA CAA C 0 1 N N N -17.900 87.785 68.854 -1.796 2.461 -1.651 CAA MDB 6 MDB CAC CAC C 0 1 N N N -18.586 87.340 71.168 0.687 2.636 -1.425 CAC MDB 7 MDB CAD CAD C 0 1 N N N -19.509 85.945 69.359 -0.309 1.005 -3.034 CAD MDB 8 MDB CAG CAG C 0 1 N N N -15.135 86.077 71.466 1.841 0.183 -0.078 CAG MDB 9 MDB OAH OAH O 0 1 N N N -15.522 85.285 72.313 1.872 1.231 0.538 OAH MDB 10 MDB NAI NAI N 0 1 N N N -13.997 86.765 71.559 2.949 -0.579 -0.167 NAI MDB 11 MDB CAJ CAJ C 0 1 Y N N -13.074 86.728 72.567 4.106 -0.219 0.537 CAJ MDB 12 MDB CAK CAK C 0 1 Y N N -13.222 85.928 73.700 4.005 0.498 1.720 CAK MDB 13 MDB CAL CAL C 0 1 Y N N -12.249 85.933 74.705 5.148 0.853 2.412 CAL MDB 14 MDB CAM CAM C 0 1 Y N N -11.121 86.744 74.584 6.392 0.495 1.929 CAM MDB 15 MDB CAN CAN C 0 1 Y N N -10.967 87.544 73.449 6.501 -0.220 0.750 CAN MDB 16 MDB CAP CAP C 0 1 Y N N -11.946 87.533 72.447 5.360 -0.585 0.053 CAP MDB 17 MDB OAP OAP O 0 1 N N N -11.795 88.315 71.333 5.465 -1.293 -1.103 OAP MDB 18 MDB CAQ CAQ C 0 1 N N N -10.580 88.248 70.583 6.783 -1.633 -1.538 CAQ MDB 19 MDB NAS NAS N 0 1 N N N -17.197 83.629 68.568 -2.746 -0.163 0.133 NAS MDB 20 MDB CAT CAT C 0 1 N N N -16.791 82.962 67.333 -2.721 0.862 1.179 CAT MDB 21 MDB CAU CAU C 0 1 N N N -17.958 82.564 66.444 -3.526 2.056 0.732 CAU MDB 22 MDB OAV OAV O 0 1 N N N -18.958 83.261 66.310 -4.178 2.000 -0.289 OAV MDB 23 MDB NAW NAW N 0 1 N N N -17.788 81.406 65.817 -3.521 3.185 1.468 NAW MDB 24 MDB OAX OAX O 0 1 N N N -18.733 80.889 64.938 -4.277 4.307 1.048 OAX MDB 25 MDB CAY CAY C 0 1 N N N -18.086 82.835 69.429 -3.878 -1.087 0.040 CAY MDB 26 MDB CAZ CAZ C 0 1 N N N -17.252 82.026 70.422 -3.595 -2.327 0.890 CAZ MDB 27 MDB CBA CBA C 0 1 N N N -18.151 81.489 71.538 -4.827 -3.250 0.903 CBA MDB 28 MDB CBB CBB C 0 1 N N N -17.549 80.160 71.985 -4.377 -4.593 0.290 CBB MDB 29 MDB CBC CBC C 0 1 N N N -16.518 79.756 70.943 -2.844 -4.617 0.511 CBC MDB 30 MDB CBD CBD C 0 1 N N N -16.615 80.784 69.812 -2.441 -3.141 0.271 CBD MDB 31 MDB HN HN H 0 1 N N N -15.492 87.013 69.730 0.674 -1.052 -1.163 HN MDB 32 MDB HA HA H 0 1 N N N -17.477 85.024 70.836 -0.537 1.096 0.402 HA MDB 33 MDB HAA HAA H 0 1 N N N -18.759 88.464 68.752 -1.959 2.871 -0.655 HAA MDB 34 MDB HAAA HAAA H 0 0 N N N -17.032 88.346 69.231 -1.745 3.275 -2.375 HAAA MDB 35 MDB HAAB HAAB H 0 0 N N N -17.658 87.350 67.873 -2.619 1.796 -1.910 HAAB MDB 36 MDB HAC HAC H 0 1 N N N -19.414 88.049 71.020 1.623 2.079 -1.439 HAC MDB 37 MDB HACA HACA H 0 0 N N N -18.884 86.577 71.902 0.704 3.396 -2.206 HACA MDB 38 MDB HACB HACB H 0 0 N N N -17.702 87.880 71.539 0.564 3.116 -0.454 HACB MDB 39 MDB HAD HAD H 0 1 N N N -20.321 86.676 69.226 -1.141 0.323 -3.209 HAD MDB 40 MDB HADA HADA H 0 0 N N N -19.305 85.446 68.400 -0.292 1.765 -3.815 HADA MDB 41 MDB HADB HADB H 0 0 N N N -19.809 85.196 70.106 0.627 0.447 -3.048 HADB MDB 42 MDB HNAI HNAI H 0 0 N N N -13.794 87.383 70.800 2.945 -1.377 -0.719 HNAI MDB 43 MDB HAK HAK H 0 1 N N N -14.095 85.300 73.802 3.034 0.780 2.099 HAK MDB 44 MDB HAL HAL H 0 1 N N N -12.372 85.307 75.577 5.068 1.411 3.333 HAL MDB 45 MDB HAM HAM H 0 1 N N N -10.372 86.754 75.362 7.282 0.774 2.473 HAM MDB 46 MDB HAN HAN H 0 1 N N N -10.094 88.171 73.344 7.474 -0.499 0.375 HAN MDB 47 MDB HAQ HAQ H 0 1 N N N -10.637 88.939 69.729 7.271 -2.241 -0.777 HAQ MDB 48 MDB HAQA HAQA H 0 0 N N N -9.735 88.531 71.228 6.724 -2.196 -2.470 HAQA MDB 49 MDB HAQB HAQB H 0 0 N N N -10.433 87.222 70.215 7.359 -0.722 -1.700 HAQB MDB 50 MDB HAT HAT H 0 1 N N N -16.149 83.653 66.766 -3.151 0.457 2.095 HAT MDB 51 MDB HATA HATA H 0 0 N N N -16.240 82.049 67.603 -1.692 1.167 1.365 HATA MDB 52 MDB HNAW HNAW H 0 0 N N N -16.950 80.887 65.983 -3.000 3.230 2.284 HNAW MDB 53 MDB HOAX HOAX H 0 0 N N N -19.473 81.483 64.883 -4.210 5.069 1.639 HOAX MDB 54 MDB HAY HAY H 0 1 N N N -18.759 83.509 69.980 -4.780 -0.595 0.403 HAY MDB 55 MDB HAYA HAYA H 0 0 N N N -18.681 82.150 68.807 -4.020 -1.385 -0.999 HAYA MDB 56 MDB HAZ HAZ H 0 1 N N N -16.473 82.720 70.772 -3.341 -2.031 1.908 HAZ MDB 57 MDB HBA HBA H 0 1 N N N -18.183 82.198 72.379 -5.169 -3.403 1.926 HBA MDB 58 MDB HBAA HBAA H 0 0 N N N -19.176 81.340 71.167 -5.626 -2.815 0.302 HBAA MDB 59 MDB HBB HBB H 0 1 N N N -17.070 80.272 72.969 -4.851 -5.426 0.808 HBB MDB 60 MDB HBBA HBBA H 0 0 N N N -18.334 79.393 72.059 -4.609 -4.623 -0.775 HBBA MDB 61 MDB HBC HBC H 0 1 N N N -15.508 79.759 71.380 -2.606 -4.921 1.531 HBC MDB 62 MDB HBCA HBCA H 0 0 N N N -16.730 78.746 70.563 -2.360 -5.273 -0.212 HBCA MDB 63 MDB HBD HBD H 0 1 N N N -17.233 80.397 68.989 -2.360 -2.937 -0.797 HBD MDB 64 MDB HBDA HBDA H 0 0 N N N -15.616 81.017 69.414 -1.501 -2.915 0.775 HBDA MDB 65 # 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 MDB C O DOUB N N 1 MDB C CA SING N N 2 MDB C NAS SING N N 3 MDB N CA SING N N 4 MDB N CAG SING N N 5 MDB CA CB SING N N 6 MDB CB CAA SING N N 7 MDB CB CAC SING N N 8 MDB CB CAD SING N N 9 MDB CAG OAH DOUB N N 10 MDB CAG NAI SING N N 11 MDB NAI CAJ SING N N 12 MDB CAJ CAK DOUB Y N 13 MDB CAJ CAP SING Y N 14 MDB CAK CAL SING Y N 15 MDB CAL CAM DOUB Y N 16 MDB CAM CAN SING Y N 17 MDB CAN CAP DOUB Y N 18 MDB CAP OAP SING N N 19 MDB OAP CAQ SING N N 20 MDB NAS CAT SING N N 21 MDB NAS CAY SING N N 22 MDB CAT CAU SING N N 23 MDB CAU OAV DOUB N N 24 MDB CAU NAW SING N N 25 MDB NAW OAX SING N N 26 MDB CAY CAZ SING N N 27 MDB CAZ CBA SING N N 28 MDB CAZ CBD SING N N 29 MDB CBA CBB SING N N 30 MDB CBB CBC SING N N 31 MDB CBC CBD SING N N 32 MDB N HN SING N N 33 MDB CA HA SING N N 34 MDB CAA HAA SING N N 35 MDB CAA HAAA SING N N 36 MDB CAA HAAB SING N N 37 MDB CAC HAC SING N N 38 MDB CAC HACA SING N N 39 MDB CAC HACB SING N N 40 MDB CAD HAD SING N N 41 MDB CAD HADA SING N N 42 MDB CAD HADB SING N N 43 MDB NAI HNAI SING N N 44 MDB CAK HAK SING N N 45 MDB CAL HAL SING N N 46 MDB CAM HAM SING N N 47 MDB CAN HAN SING N N 48 MDB CAQ HAQ SING N N 49 MDB CAQ HAQA SING N N 50 MDB CAQ HAQB SING N N 51 MDB CAT HAT SING N N 52 MDB CAT HATA SING N N 53 MDB NAW HNAW SING N N 54 MDB OAX HOAX SING N N 55 MDB CAY HAY SING N N 56 MDB CAY HAYA SING N N 57 MDB CAZ HAZ SING N N 58 MDB CBA HBA SING N N 59 MDB CBA HBAA SING N N 60 MDB CBB HBB SING N N 61 MDB CBB HBBA SING N N 62 MDB CBC HBC SING N N 63 MDB CBC HBCA SING N N 64 MDB CBD HBD SING N N 65 MDB CBD HBDA SING N N 66 # 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 MDB SMILES ACDLabs 12.01 "O=C(Nc1ccccc1OC)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C" MDB InChI InChI 1.03 "InChI=1S/C22H34N4O5/c1-22(2,3)19(24-21(29)23-16-11-7-8-12-17(16)31-4)20(28)26(14-18(27)25-30)13-15-9-5-6-10-15/h7-8,11-12,15,19,30H,5-6,9-10,13-14H2,1-4H3,(H,25,27)(H2,23,24,29)/t19-/m1/s1" MDB InChIKey InChI 1.03 SGGVRJBZDBEGBH-LJQANCHMSA-N MDB SMILES_CANONICAL CACTVS 3.370 "COc1ccccc1NC(=O)N[C@H](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(C)C" MDB SMILES CACTVS 3.370 "COc1ccccc1NC(=O)N[CH](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(C)C" MDB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC" MDB SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C(C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC" # 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 MDB "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-methoxyphenyl)carbamoyl]-3-methyl-L-valyl-N~2~-(cyclopentylmethyl)-N-hydroxyglycinamide" MDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-N-(cyclopentylmethyl)-2-[(2-methoxyphenyl)carbamoylamino]-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 MDB "Create component" 2011-10-19 PDBJ #