data_CIB # _chem_comp.id CIB _chem_comp.name "2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H37 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CALPAIN IHIBITOR I" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 383.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CIB _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 1J2Q _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 CIB N1 N1 N 0 1 N N N 120.079 22.498 92.551 -0.240 0.752 -4.048 N1 CIB 1 CIB CA1 CA1 C 0 1 N N S 121.279 23.097 91.958 -0.158 -0.344 -3.081 CA1 CIB 2 CIB C1 C1 C 0 1 N N N 122.482 22.645 92.769 -0.283 0.206 -1.684 C1 CIB 3 CIB O1 O1 O 0 1 N N N 122.486 22.814 93.999 0.107 1.328 -1.437 O1 CIB 4 CIB CB1 CB1 C 0 1 N N N 121.280 24.649 92.017 1.188 -1.056 -3.230 CB1 CIB 5 CIB CG1 CG1 C 0 1 N N N 120.203 25.396 91.215 1.315 -1.615 -4.648 CG1 CIB 6 CIB CD1 CD1 C 0 1 N N N 120.438 26.917 91.497 2.661 -2.326 -4.797 CD1 CIB 7 CIB CD2 CD2 C 0 1 N N N 120.399 25.161 89.681 0.181 -2.609 -4.908 CD2 CIB 8 CIB C10 C10 C 0 1 N N N 119.848 21.127 92.535 0.662 1.753 -4.010 C10 CIB 9 CIB C25 C25 C 0 1 N N N 118.579 20.599 93.181 0.578 2.881 -5.005 C25 CIB 10 CIB O28 O28 O 0 1 N N N 120.616 20.319 92.029 1.542 1.744 -3.176 O28 CIB 11 CIB N2 N2 N 0 1 N N N 123.504 22.091 92.059 -0.828 -0.546 -0.708 N2 CIB 12 CIB CA2 CA2 C 0 1 N N S 124.718 21.644 92.703 -0.995 0.006 0.637 CA2 CIB 13 CIB C2 C2 C 0 1 N N N 125.907 22.404 92.118 -0.193 -0.808 1.618 C2 CIB 14 CIB O2 O2 O 0 1 N N N 125.891 22.818 90.937 0.454 -1.758 1.231 O2 CIB 15 CIB CB2 CB2 C 0 1 N N N 124.972 20.076 92.531 -2.474 -0.037 1.027 CB2 CIB 16 CIB CG2 CG2 C 0 1 N N N 123.907 19.067 93.116 -3.270 0.895 0.112 CG2 CIB 17 CIB CD3 CD3 C 0 1 N N N 124.371 17.593 92.835 -4.760 0.787 0.446 CD3 CIB 18 CIB CD4 CD4 C 0 1 N N N 123.741 19.229 94.678 -2.804 2.336 0.324 CD4 CIB 19 CIB N3 N3 N 0 1 N N N 126.942 22.543 93.003 -0.195 -0.482 2.926 N3 CIB 20 CIB CA3 CA3 C 0 1 N N S 128.248 23.172 92.805 0.585 -1.274 3.880 CA3 CIB 21 CIB C3 C3 C 0 1 N N N 129.209 22.017 92.838 -0.266 -2.395 4.417 C3 CIB 22 CIB O3 O3 O 0 1 N N N 128.852 20.819 92.999 -1.407 -2.519 4.042 O3 CIB 23 CIB CB3 CB3 C 0 1 N N N 128.639 24.051 94.004 1.038 -0.380 5.035 CB3 CIB 24 CIB CG3 CG3 C 0 1 N N N 127.831 25.330 94.189 1.903 0.758 4.490 CG3 CIB 25 CIB CE3 CE3 C 0 1 N N N 127.494 27.599 93.097 3.222 2.790 5.099 CE3 CIB 26 CIB C19 C19 C 0 1 N N N 128.513 26.568 93.583 2.357 1.652 5.645 C19 CIB 27 CIB HN1 HN1 H 0 1 N N N 119.363 23.068 93.001 -0.944 0.759 -4.715 HN1 CIB 28 CIB HA1 HA1 H 0 1 N N N 121.307 22.776 90.890 -0.965 -1.052 -3.266 HA1 CIB 29 CIB HB11 1HB1 H 0 0 N N N 121.237 24.975 93.082 1.995 -0.347 -3.045 HB11 CIB 30 CIB HB12 2HB1 H 0 0 N N N 122.286 25.027 91.721 1.249 -1.872 -2.510 HB12 CIB 31 CIB HG1 HG1 H 0 1 N N N 119.185 25.046 91.505 1.254 -0.798 -5.368 HG1 CIB 32 CIB HD11 1HD1 H 0 0 N N N 119.656 27.459 90.915 2.751 -2.725 -5.808 HD11 CIB 33 CIB HD12 2HD1 H 0 0 N N N 120.443 27.173 92.582 3.469 -1.618 -4.612 HD12 CIB 34 CIB HD13 3HD1 H 0 0 N N N 121.476 27.256 91.273 2.722 -3.143 -4.078 HD13 CIB 35 CIB HD21 1HD2 H 0 0 N N N 119.617 25.703 89.099 0.242 -3.426 -4.188 HD21 CIB 36 CIB HD22 2HD2 H 0 0 N N N 121.427 25.434 89.348 -0.777 -2.102 -4.801 HD22 CIB 37 CIB HD23 3HD2 H 0 0 N N N 120.425 24.075 89.428 0.271 -3.008 -5.918 HD23 CIB 38 CIB H251 1H25 H 0 0 N N N 118.393 19.499 93.168 1.385 3.590 -4.820 H251 CIB 39 CIB H252 2H25 H 0 0 N N N 118.530 20.962 94.234 0.668 2.483 -6.015 H252 CIB 40 CIB H253 3H25 H 0 0 N N N 117.700 21.119 92.733 -0.381 3.388 -4.899 H253 CIB 41 CIB HN2 HN2 H 0 1 N N N 123.361 22.011 91.052 -1.110 -1.455 -0.898 HN2 CIB 42 CIB HA2 HA2 H 0 1 N N N 124.604 21.847 93.793 -0.646 1.039 0.651 HA2 CIB 43 CIB HB21 1HB2 H 0 0 N N N 125.126 19.851 91.449 -2.847 -1.056 0.921 HB21 CIB 44 CIB HB22 2HB2 H 0 0 N N N 125.974 19.824 92.948 -2.587 0.284 2.062 HB22 CIB 45 CIB HG2 HG2 H 0 1 N N N 122.933 19.288 92.620 -3.109 0.609 -0.926 HG2 CIB 46 CIB HD31 1HD3 H 0 0 N N N 123.619 16.880 93.248 -5.327 1.451 -0.205 HD31 CIB 47 CIB HD32 2HD3 H 0 0 N N N 124.571 17.413 91.752 -5.092 -0.240 0.295 HD32 CIB 48 CIB HD33 3HD3 H 0 0 N N N 125.397 17.393 93.222 -4.921 1.072 1.485 HD33 CIB 49 CIB HD41 1HD4 H 0 0 N N N 122.989 18.516 95.091 -2.859 2.584 1.384 HD41 CIB 50 CIB HD42 2HD4 H 0 0 N N N 124.720 19.134 95.202 -1.775 2.440 -0.020 HD42 CIB 51 CIB HD43 3HD4 H 0 0 N N N 123.496 20.281 94.953 -3.446 3.013 -0.241 HD43 CIB 52 CIB HN3 HN3 H 0 1 N N N 126.715 22.133 93.909 -0.713 0.277 3.235 HN3 CIB 53 CIB HA3 HA3 H 0 1 N N N 128.246 23.791 91.878 1.458 -1.690 3.378 HA3 CIB 54 CIB H3 H3 H 0 1 N N N 130.306 22.052 92.731 0.143 -3.087 5.137 H3 CIB 55 CIB HB31 1HB3 H 0 0 N N N 128.610 23.446 94.940 1.619 -0.969 5.745 HB31 CIB 56 CIB HB32 2HB3 H 0 0 N N N 129.726 24.294 93.955 0.165 0.036 5.537 HB32 CIB 57 CIB HG31 1HG3 H 0 0 N N N 126.798 25.208 93.787 1.323 1.347 3.780 HG31 CIB 58 CIB HG32 2HG3 H 0 0 N N N 127.590 25.495 95.265 2.777 0.342 3.987 HG32 CIB 59 CIB HE31 1HE3 H 0 0 N N N 127.988 28.496 92.657 3.545 3.428 5.922 HE31 CIB 60 CIB HE32 2HE3 H 0 0 N N N 126.767 27.145 92.382 4.095 2.374 4.597 HE32 CIB 61 CIB HE33 3HE3 H 0 0 N N N 126.785 27.883 93.909 2.641 3.380 4.390 HE33 CIB 62 CIB H191 1H19 H 0 0 N N N 129.239 27.021 94.297 2.937 1.063 6.355 H191 CIB 63 CIB H192 2H19 H 0 0 N N N 129.221 26.283 92.770 1.483 2.068 6.147 H192 CIB 64 # # 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 CIB N1 CA1 SING N N 1 CIB N1 C10 SING N N 2 CIB N1 HN1 SING N N 3 CIB CA1 C1 SING N N 4 CIB CA1 CB1 SING N N 5 CIB CA1 HA1 SING N N 6 CIB C1 O1 DOUB N N 7 CIB C1 N2 SING N N 8 CIB CB1 CG1 SING N N 9 CIB CB1 HB11 SING N N 10 CIB CB1 HB12 SING N N 11 CIB CG1 CD1 SING N N 12 CIB CG1 CD2 SING N N 13 CIB CG1 HG1 SING N N 14 CIB CD1 HD11 SING N N 15 CIB CD1 HD12 SING N N 16 CIB CD1 HD13 SING N N 17 CIB CD2 HD21 SING N N 18 CIB CD2 HD22 SING N N 19 CIB CD2 HD23 SING N N 20 CIB C10 C25 SING N N 21 CIB C10 O28 DOUB N N 22 CIB C25 H251 SING N N 23 CIB C25 H252 SING N N 24 CIB C25 H253 SING N N 25 CIB N2 CA2 SING N N 26 CIB N2 HN2 SING N N 27 CIB CA2 C2 SING N N 28 CIB CA2 CB2 SING N N 29 CIB CA2 HA2 SING N N 30 CIB C2 O2 DOUB N N 31 CIB C2 N3 SING N N 32 CIB CB2 CG2 SING N N 33 CIB CB2 HB21 SING N N 34 CIB CB2 HB22 SING N N 35 CIB CG2 CD3 SING N N 36 CIB CG2 CD4 SING N N 37 CIB CG2 HG2 SING N N 38 CIB CD3 HD31 SING N N 39 CIB CD3 HD32 SING N N 40 CIB CD3 HD33 SING N N 41 CIB CD4 HD41 SING N N 42 CIB CD4 HD42 SING N N 43 CIB CD4 HD43 SING N N 44 CIB N3 CA3 SING N N 45 CIB N3 HN3 SING N N 46 CIB CA3 C3 SING N N 47 CIB CA3 CB3 SING N N 48 CIB CA3 HA3 SING N N 49 CIB C3 O3 DOUB N N 50 CIB C3 H3 SING N N 51 CIB CB3 CG3 SING N N 52 CIB CB3 HB31 SING N N 53 CIB CB3 HB32 SING N N 54 CIB CG3 C19 SING N N 55 CIB CG3 HG31 SING N N 56 CIB CG3 HG32 SING N N 57 CIB CE3 C19 SING N N 58 CIB CE3 HE31 SING N N 59 CIB CE3 HE32 SING N N 60 CIB CE3 HE33 SING N N 61 CIB C19 H191 SING N N 62 CIB C19 H192 SING N N 63 # # 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 CIB SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C" CIB SMILES_CANONICAL CACTVS 3.341 "CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O" CIB SMILES CACTVS 3.341 "CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O" CIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C" CIB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C" CIB InChI InChI 1.03 "InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1" CIB InChIKey InChI 1.03 FMYKJLXRRQTBOR-BZSNNMDCSA-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 CIB "SYSTEMATIC NAME" ACDLabs 10.04 "N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide" CIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CIB "Create component" 2003-01-22 RCSB CIB "Modify descriptor" 2011-06-04 RCSB CIB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CIB _pdbx_chem_comp_synonyms.name "CALPAIN IHIBITOR I" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##