data_MIM # _chem_comp.id MIM _chem_comp.name "[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H52 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 596.804 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIM _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 2NMT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MIM CIB CIB C 0 1 N N N 27.921 29.272 77.507 2.268 0.126 12.798 CIB MIM 1 MIM NGB NGB N 0 1 Y N N 28.915 30.435 75.420 0.458 1.225 14.133 NGB MIM 2 MIM CBB CBB C 0 1 Y N N 27.836 29.861 76.089 0.855 0.569 13.077 CBB MIM 3 MIM NAB NAB N 0 1 Y N N 26.682 29.924 75.242 -0.209 0.358 12.273 NAB MIM 4 MIM CEB CEB C 0 1 Y N N 27.093 30.545 74.053 -1.298 0.912 12.890 CEB MIM 5 MIM CDB CDB C 0 1 Y N N 28.471 30.857 74.172 -0.861 1.450 14.045 CDB MIM 6 MIM C9B C9B C 0 1 N N N 25.307 29.417 75.587 -0.201 -0.340 10.986 C9B MIM 7 MIM C8B C8B C 0 1 N N N 24.167 29.737 74.570 0.052 0.665 9.861 C8B MIM 8 MIM C7B C7B C 0 1 N N N 23.150 30.804 75.156 0.060 -0.064 8.516 C7B MIM 9 MIM C6B C6B C 0 1 N N N 23.965 32.066 75.202 0.313 0.940 7.391 C6B MIM 10 MIM C3B C3B C 0 1 Y N N 23.984 32.789 73.838 0.322 0.221 6.067 C3B MIM 11 MIM C2B C2B C 0 1 Y N N 25.008 33.761 73.696 -0.853 0.071 5.355 C2B MIM 12 MIM C1B C1B C 0 1 Y N N 25.205 34.410 72.505 -0.845 -0.588 4.140 C1B MIM 13 MIM C0B C0B C 0 1 Y N N 24.380 34.108 71.375 0.337 -1.097 3.638 C0B MIM 14 MIM C5B C5B C 0 1 Y N N 23.330 33.120 71.478 1.512 -0.946 4.349 C5B MIM 15 MIM C4B C4B C 0 1 Y N N 23.143 32.441 72.719 1.505 -0.283 5.562 C4B MIM 16 MIM CAB CAB C 0 1 N N N 24.641 34.892 70.065 0.345 -1.817 2.314 CAB MIM 17 MIM CB CB C 0 1 N N N 24.245 36.274 70.351 0.594 -0.827 1.205 CB MIM 18 MIM OB OB O 0 1 N N N 23.386 36.488 71.192 0.749 0.347 1.465 OB MIM 19 MIM NS NS N 0 1 N N N 24.765 37.248 69.718 0.644 -1.246 -0.074 NS MIM 20 MIM CAS CAS C 0 1 N N S 24.303 38.615 70.054 0.885 -0.284 -1.151 CAS MIM 21 MIM CS CS C 0 1 N N N 24.897 39.561 69.107 0.204 -0.757 -2.410 CS MIM 22 MIM OS OS O 0 1 N N N 25.682 39.206 68.279 -0.421 -1.795 -2.406 OS MIM 23 MIM CBS CBS C 0 1 N N N 24.833 38.955 71.511 2.390 -0.165 -1.400 CBS MIM 24 MIM OGS OGS O 0 1 N N N 24.209 40.065 72.165 2.914 -1.440 -1.775 OGS MIM 25 MIM NK NK N 0 1 N N N 24.515 40.794 69.178 0.290 -0.025 -3.538 NK MIM 26 MIM CAK CAK C 0 1 N N S 25.037 41.766 68.257 -0.372 -0.485 -4.761 CAK MIM 27 MIM CK CK C 0 1 N N N 24.515 43.137 68.528 0.400 -0.003 -5.962 CK MIM 28 MIM OK OK O 0 1 N N N 23.701 43.410 69.467 1.405 0.658 -5.812 OK MIM 29 MIM CBK CBK C 0 1 N N N 24.745 41.374 66.764 -1.795 0.074 -4.812 CBK MIM 30 MIM CGK CGK C 0 1 N N N 23.328 40.880 66.487 -2.579 -0.414 -3.592 CGK MIM 31 MIM CDK CDK C 0 1 N N N 22.752 41.398 65.190 -4.002 0.145 -3.643 CDK MIM 32 MIM CEK CEK C 0 1 N N N 21.655 40.468 64.682 -4.786 -0.344 -2.423 CEK MIM 33 MIM NZK NZK N 0 1 N N N 20.497 40.631 65.554 -6.152 0.193 -2.472 NZK MIM 34 MIM NY NY N 0 1 N N N 25.049 44.024 67.710 -0.025 -0.308 -7.204 NY MIM 35 MIM CAY CAY C 0 1 N N N 24.780 45.424 67.819 0.724 0.160 -8.372 CAY MIM 36 MIM CBY CBY C 0 1 N N N 26.031 45.844 68.576 0.032 -0.319 -9.649 CBY MIM 37 MIM CGY CGY C 0 1 N N N 26.290 47.328 68.505 0.816 0.169 -10.869 CGY MIM 38 MIM CKY CKY C 0 1 N N N 25.726 48.024 69.790 0.125 -0.310 -12.146 CKY MIM 39 MIM CHY CHY C 0 1 N N N 26.017 49.515 69.700 0.909 0.178 -13.365 CHY MIM 40 MIM CZY CZY C 0 1 N N N 27.551 49.708 69.624 0.961 1.707 -13.358 CZY MIM 41 MIM CEY CEY C 0 1 N N N 28.100 49.050 68.321 1.653 2.187 -12.080 CEY MIM 42 MIM CDY CDY C 0 1 N N N 27.827 47.541 68.376 0.869 1.698 -10.861 CDY MIM 43 MIM HIB1 1HIB H 0 0 N N N 27.057 28.812 78.042 2.966 0.826 13.258 HIB1 MIM 44 MIM HIB2 2HIB H 0 0 N N N 28.741 28.517 77.499 2.425 -0.868 13.214 HIB2 MIM 45 MIM HIB3 3HIB H 0 0 N N N 28.330 30.069 78.169 2.435 0.101 11.721 HIB3 MIM 46 MIM HEB HEB H 0 1 N N N 26.448 30.750 73.181 -2.313 0.920 12.520 HEB MIM 47 MIM HDB HDB H 0 1 N N N 29.099 31.351 73.412 -1.466 1.970 14.772 HDB MIM 48 MIM H9B1 1H9B H 0 0 N N N 25.348 28.317 75.768 0.588 -1.092 10.986 H9B1 MIM 49 MIM H9B2 2H9B H 0 0 N N N 25.017 29.781 76.600 -1.164 -0.825 10.830 H9B2 MIM 50 MIM H8B1 1H8B H 0 0 N N N 24.577 30.061 73.585 -0.736 1.417 9.861 H8B1 MIM 51 MIM H8B2 2H8B H 0 0 N N N 23.641 28.810 74.240 1.015 1.150 10.017 H8B2 MIM 52 MIM H7B1 1H7B H 0 0 N N N 22.192 30.890 74.591 0.849 -0.816 8.516 H7B1 MIM 53 MIM H7B2 2H7B H 0 0 N N N 22.684 30.516 76.127 -0.903 -0.549 8.360 H7B2 MIM 54 MIM H6B1 1H6B H 0 0 N N N 23.616 32.744 76.015 -0.475 1.692 7.392 H6B1 MIM 55 MIM H6B2 2H6B H 0 0 N N N 24.998 31.867 75.570 1.277 1.425 7.548 H6B2 MIM 56 MIM H2B H2B H 0 1 N N N 25.671 34.020 74.537 -1.777 0.469 5.748 H2B MIM 57 MIM H1B H1B H 0 1 N N N 26.011 35.160 72.456 -1.763 -0.706 3.584 H1B MIM 58 MIM H5B H5B H 0 1 N N N 22.678 32.886 70.619 2.436 -1.343 3.956 H5B MIM 59 MIM H4B H4B H 0 1 N N N 22.365 31.664 72.811 2.424 -0.164 6.118 H4B MIM 60 MIM HAB1 1HAB H 0 0 N N N 25.684 34.794 69.684 1.135 -2.569 2.313 HAB1 MIM 61 MIM HAB2 2HAB H 0 0 N N N 24.134 34.455 69.172 -0.618 -2.302 2.158 HAB2 MIM 62 MIM HNS HNS H 0 1 N N N 25.463 36.968 69.029 0.519 -2.186 -0.281 HNS MIM 63 MIM HAS HAS H 0 1 N N N 23.191 38.681 70.006 0.486 0.688 -0.866 HAS MIM 64 MIM HBS1 1HBS H 0 0 N N N 24.766 38.049 72.158 2.570 0.551 -2.202 HBS1 MIM 65 MIM HBS2 2HBS H 0 0 N N N 25.937 39.103 71.486 2.883 0.176 -0.490 HBS2 MIM 66 MIM HOGS SHOG H 0 0 N N N 24.526 40.268 73.037 3.862 -1.321 -1.922 HOGS MIM 67 MIM HNK HNK H 0 1 N N N 23.840 40.988 69.918 0.791 0.805 -3.541 HNK MIM 68 MIM HAK HAK H 0 1 N N N 26.140 41.774 68.414 -0.409 -1.574 -4.767 HAK MIM 69 MIM HBK1 1HBK H 0 0 N N N 24.993 42.225 66.088 -1.757 1.163 -4.806 HBK1 MIM 70 MIM HBK2 2HBK H 0 0 N N N 25.489 40.621 66.412 -2.288 -0.267 -5.722 HBK2 MIM 71 MIM HGK1 1HGK H 0 0 N N N 23.284 39.766 66.521 -2.616 -1.504 -3.598 HGK1 MIM 72 MIM HGK2 2HGK H 0 0 N N N 22.652 41.118 67.341 -2.086 -0.072 -2.682 HGK2 MIM 73 MIM HDK1 1HDK H 0 0 N N N 22.392 42.448 65.287 -3.964 1.234 -3.637 HDK1 MIM 74 MIM HDK2 2HDK H 0 0 N N N 23.543 41.563 64.422 -4.495 -0.197 -4.553 HDK2 MIM 75 MIM HEK1 1HEK H 0 0 N N N 21.413 40.630 63.605 -4.823 -1.433 -2.429 HEK1 MIM 76 MIM HEK2 2HEK H 0 0 N N N 21.989 39.407 64.599 -4.293 -0.002 -1.513 HEK2 MIM 77 MIM HNZ1 1HNZ H 0 0 N N N 19.763 40.009 65.214 -6.629 -0.153 -1.653 HNZ1 MIM 78 MIM HNZ2 2HNZ H 0 0 N N N 20.190 41.601 65.629 -6.074 1.193 -2.361 HNZ2 MIM 79 MIM HNY HNY H 0 1 N N N 25.665 43.630 66.998 -0.829 -0.837 -7.325 HNY MIM 80 MIM HAY1 1HAY H 0 0 N N N 24.574 45.963 66.865 0.762 1.249 -8.366 HAY1 MIM 81 MIM HAY2 2HAY H 0 0 N N N 23.804 45.705 68.280 1.738 -0.238 -8.336 HAY2 MIM 82 MIM HBY1 1HBY H 0 0 N N N 25.991 45.496 69.634 -0.004 -1.409 -9.655 HBY1 MIM 83 MIM HBY2 2HBY H 0 0 N N N 26.919 45.267 68.228 -0.980 0.079 -9.685 HBY2 MIM 84 MIM HGY HGY H 0 1 N N N 25.778 47.780 67.623 1.830 -0.229 -10.833 HGY MIM 85 MIM HKY1 1HKY H 0 0 N N N 24.644 47.808 69.953 0.087 -1.399 -12.151 HKY1 MIM 86 MIM HKY2 2HKY H 0 0 N N N 26.116 47.568 70.729 -0.888 0.088 -12.182 HKY2 MIM 87 MIM HHY1 1HHY H 0 0 N N N 25.480 50.006 68.855 1.922 -0.220 -13.329 HHY1 MIM 88 MIM HHY2 2HHY H 0 0 N N N 25.552 50.093 70.532 0.416 -0.163 -14.275 HHY2 MIM 89 MIM HZY1 1HZY H 0 0 N N N 27.843 50.780 69.708 1.520 2.056 -14.226 HZY1 MIM 90 MIM HZY2 2HZY H 0 0 N N N 28.067 49.328 70.536 -0.051 2.106 -13.394 HZY2 MIM 91 MIM HEY1 1HEY H 0 0 N N N 27.689 49.523 67.399 2.667 1.789 -12.044 HEY1 MIM 92 MIM HEY2 2HEY H 0 0 N N N 29.176 49.282 68.147 1.691 3.277 -12.075 HEY2 MIM 93 MIM HDY1 1HDY H 0 0 N N N 28.400 47.029 69.183 -0.144 2.097 -10.897 HDY1 MIM 94 MIM HDY2 2HDY H 0 0 N N N 28.265 46.993 67.509 1.362 2.040 -9.951 HDY2 MIM 95 # 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 MIM CIB CBB SING N N 1 MIM CIB HIB1 SING N N 2 MIM CIB HIB2 SING N N 3 MIM CIB HIB3 SING N N 4 MIM NGB CBB DOUB Y N 5 MIM NGB CDB SING Y N 6 MIM CBB NAB SING Y N 7 MIM NAB CEB SING Y N 8 MIM NAB C9B SING N N 9 MIM CEB CDB DOUB Y N 10 MIM CEB HEB SING N N 11 MIM CDB HDB SING N N 12 MIM C9B C8B SING N N 13 MIM C9B H9B1 SING N N 14 MIM C9B H9B2 SING N N 15 MIM C8B C7B SING N N 16 MIM C8B H8B1 SING N N 17 MIM C8B H8B2 SING N N 18 MIM C7B C6B SING N N 19 MIM C7B H7B1 SING N N 20 MIM C7B H7B2 SING N N 21 MIM C6B C3B SING N N 22 MIM C6B H6B1 SING N N 23 MIM C6B H6B2 SING N N 24 MIM C3B C2B DOUB Y N 25 MIM C3B C4B SING Y N 26 MIM C2B C1B SING Y N 27 MIM C2B H2B SING N N 28 MIM C1B C0B DOUB Y N 29 MIM C1B H1B SING N N 30 MIM C0B C5B SING Y N 31 MIM C0B CAB SING N N 32 MIM C5B C4B DOUB Y N 33 MIM C5B H5B SING N N 34 MIM C4B H4B SING N N 35 MIM CAB CB SING N N 36 MIM CAB HAB1 SING N N 37 MIM CAB HAB2 SING N N 38 MIM CB OB DOUB N N 39 MIM CB NS SING N N 40 MIM NS CAS SING N N 41 MIM NS HNS SING N N 42 MIM CAS CS SING N N 43 MIM CAS CBS SING N N 44 MIM CAS HAS SING N N 45 MIM CS OS DOUB N N 46 MIM CS NK SING N N 47 MIM CBS OGS SING N N 48 MIM CBS HBS1 SING N N 49 MIM CBS HBS2 SING N N 50 MIM OGS HOGS SING N N 51 MIM NK CAK SING N N 52 MIM NK HNK SING N N 53 MIM CAK CK SING N N 54 MIM CAK CBK SING N N 55 MIM CAK HAK SING N N 56 MIM CK OK DOUB N N 57 MIM CK NY SING N N 58 MIM CBK CGK SING N N 59 MIM CBK HBK1 SING N N 60 MIM CBK HBK2 SING N N 61 MIM CGK CDK SING N N 62 MIM CGK HGK1 SING N N 63 MIM CGK HGK2 SING N N 64 MIM CDK CEK SING N N 65 MIM CDK HDK1 SING N N 66 MIM CDK HDK2 SING N N 67 MIM CEK NZK SING N N 68 MIM CEK HEK1 SING N N 69 MIM CEK HEK2 SING N N 70 MIM NZK HNZ1 SING N N 71 MIM NZK HNZ2 SING N N 72 MIM NY CAY SING N N 73 MIM NY HNY SING N N 74 MIM CAY CBY SING N N 75 MIM CAY HAY1 SING N N 76 MIM CAY HAY2 SING N N 77 MIM CBY CGY SING N N 78 MIM CBY HBY1 SING N N 79 MIM CBY HBY2 SING N N 80 MIM CGY CKY SING N N 81 MIM CGY CDY SING N N 82 MIM CGY HGY SING N N 83 MIM CKY CHY SING N N 84 MIM CKY HKY1 SING N N 85 MIM CKY HKY2 SING N N 86 MIM CHY CZY SING N N 87 MIM CHY HHY1 SING N N 88 MIM CHY HHY2 SING N N 89 MIM CZY CEY SING N N 90 MIM CZY HZY1 SING N N 91 MIM CZY HZY2 SING N N 92 MIM CEY CDY SING N N 93 MIM CEY HEY1 SING N N 94 MIM CEY HEY2 SING N N 95 MIM CDY HDY1 SING N N 96 MIM CDY HDY2 SING N N 97 # 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 MIM SMILES ACDLabs 10.04 "O=C(NCCC1CCCCC1)C(NC(=O)C(NC(=O)Cc2ccc(cc2)CCCCn3ccnc3C)CO)CCCCN" MIM SMILES_CANONICAL CACTVS 3.341 "Cc1nccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3)cc2" MIM SMILES CACTVS 3.341 "Cc1nccn1CCCCc2ccc(CC(=O)N[CH](CO)C(=O)N[CH](CCCCN)C(=O)NCCC3CCCCC3)cc2" MIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3" MIM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1nccn1CCCCc2ccc(cc2)CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCCC3" MIM InChI InChI 1.03 "InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1" MIM InChIKey InChI 1.03 WHLPIOSHBKQGHA-KYJUHHDHSA-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 MIM "SYSTEMATIC NAME" ACDLabs 10.04 "N-({4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide" MIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]ethanoylamino]propanoyl]amino]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MIM "Create component" 1999-07-08 EBI MIM "Modify descriptor" 2011-06-04 RCSB #