data_JC2 # _chem_comp.id JC2 _chem_comp.name "(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H31 N4 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 458.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JC2 _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 5MNR _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 JC2 C10 C1 C 0 1 N N N 8.463 42.659 -5.492 6.407 0.336 -1.011 C10 JC2 1 JC2 C11 C2 C 0 1 N N N 12.152 40.034 -6.824 -1.683 -1.585 -1.461 C11 JC2 2 JC2 C12 C3 C 0 1 N N N 12.828 40.377 -9.185 -3.755 -0.365 -1.071 C12 JC2 3 JC2 C13 C4 C 0 1 N N N 13.793 40.339 -11.365 -5.720 0.960 -0.789 C13 JC2 4 JC2 C14 C5 C 0 1 Y N N 15.311 40.486 -11.504 -7.056 0.898 -0.094 C14 JC2 5 JC2 C15 C6 C 0 1 Y N N 15.989 39.882 -12.564 -8.150 0.357 -0.745 C15 JC2 6 JC2 C16 C7 C 0 1 Y N N 17.377 40.011 -12.694 -9.375 0.302 -0.108 C16 JC2 7 JC2 C19 C8 C 0 1 Y N N 16.053 41.218 -10.585 -7.188 1.378 1.196 C19 JC2 8 JC2 O01 O1 O 0 1 N N N 12.439 37.413 -6.103 -0.503 -1.969 1.056 O01 JC2 9 JC2 P01 P1 P 0 1 N N N 11.474 38.572 -5.969 -0.425 -1.042 -0.258 P01 JC2 10 JC2 N01 N1 N 0 1 N N N 11.231 39.068 -4.394 1.105 -1.174 -0.948 N01 JC2 11 JC2 C01 C9 C 0 1 N N S 10.085 38.625 -3.611 2.152 -0.853 0.031 C01 JC2 12 JC2 C02 C10 C 0 1 N N N 10.452 38.642 -2.132 2.664 -2.144 0.672 C02 JC2 13 JC2 C03 C11 C 0 1 N N N 9.372 38.121 -1.200 3.650 -1.802 1.790 C03 JC2 14 JC2 C04 C12 C 0 1 N N N 9.654 38.521 0.238 2.907 -1.102 2.929 C04 JC2 15 JC2 C05 C13 C 0 1 N N N 9.242 36.604 -1.346 4.292 -3.088 2.315 C05 JC2 16 JC2 C06 C14 C 0 1 N N N 8.867 39.494 -3.860 3.291 -0.152 -0.664 C06 JC2 17 JC2 N02 N2 N 0 1 N N N 9.159 40.841 -4.061 4.234 0.483 0.060 N02 JC2 18 JC2 C07 C15 C 0 1 N N S 8.109 41.813 -4.280 5.280 1.255 -0.616 C07 JC2 19 JC2 O02 O2 O 0 1 N N N 7.568 43.392 -5.966 7.482 0.827 -1.648 O02 JC2 20 JC2 O03 O3 O 0 1 N N N 9.615 42.597 -5.995 6.346 -0.842 -0.750 O03 JC2 21 JC2 O04 O4 O 0 1 N N N 7.744 39.072 -3.821 3.359 -0.158 -1.875 O04 JC2 22 JC2 O05 O5 O 0 1 N N N 10.113 38.212 -6.538 -0.677 0.367 0.117 O05 JC2 23 JC2 N04 N3 N 0 1 N N N 12.803 39.598 -8.028 -3.014 -1.470 -0.861 N04 JC2 24 JC2 O06 O6 O 0 1 N N N 13.488 39.671 -10.162 -4.979 -0.259 -0.520 O06 JC2 25 JC2 C17 C16 C 0 1 Y N N 18.083 40.776 -11.780 -9.508 0.786 1.179 C17 JC2 26 JC2 C18 C17 C 0 1 Y N N 17.411 41.367 -10.716 -8.413 1.321 1.833 C18 JC2 27 JC2 O07 O7 O 0 1 N N N 12.372 41.459 -9.286 -3.319 0.537 -1.759 O07 JC2 28 JC2 C08 C18 C 0 1 N N N 7.873 42.663 -3.041 5.810 2.334 0.331 C08 JC2 29 JC2 C09 C19 C 0 1 N N N 9.103 43.462 -2.651 4.696 3.339 0.633 C09 JC2 30 JC2 N03 N4 N 0 1 N N N 8.792 44.514 -1.692 5.205 4.374 1.543 N03 JC2 31 JC2 H1 H1 H 0 1 N N N 12.879 40.541 -6.172 -1.630 -0.957 -2.351 H1 JC2 32 JC2 H2 H2 H 0 1 N N N 11.337 40.729 -7.074 -1.497 -2.623 -1.737 H2 JC2 33 JC2 H3 H3 H 0 1 N N N 13.328 41.336 -11.357 -5.874 1.062 -1.863 H3 JC2 34 JC2 H4 H4 H 0 1 N N N 13.403 39.759 -12.214 -5.158 1.816 -0.419 H4 JC2 35 JC2 H5 H5 H 0 1 N N N 15.436 39.308 -13.293 -8.046 -0.021 -1.751 H5 JC2 36 JC2 H6 H6 H 0 1 N N N 17.895 39.517 -13.503 -10.229 -0.120 -0.617 H6 JC2 37 JC2 H7 H7 H 0 1 N N N 15.550 41.680 -9.749 -6.333 1.796 1.706 H7 JC2 38 JC2 H8 H8 H 0 1 N N N 12.000 36.681 -6.521 -0.424 -2.916 0.874 H8 JC2 39 JC2 H9 H9 H 0 1 N N N 12.044 38.787 -3.884 1.246 -2.092 -1.341 H9 JC2 40 JC2 H10 H10 H 0 1 N N N 9.835 37.591 -3.892 1.742 -0.202 0.802 H10 JC2 41 JC2 H11 H11 H 0 1 N N N 11.350 38.021 -1.995 1.824 -2.702 1.086 H11 JC2 42 JC2 H12 H12 H 0 1 N N N 10.677 39.680 -1.848 3.166 -2.750 -0.083 H12 JC2 43 JC2 H13 H13 H 0 1 N N N 8.415 38.574 -1.499 4.426 -1.142 1.402 H13 JC2 44 JC2 H14 H14 H 0 1 N N N 8.858 38.132 0.890 3.620 -0.792 3.693 H14 JC2 45 JC2 H15 H15 H 0 1 N N N 10.622 38.103 0.552 2.388 -0.226 2.540 H15 JC2 46 JC2 H16 H16 H 0 1 N N N 9.686 39.618 0.314 2.182 -1.788 3.367 H16 JC2 47 JC2 H17 H17 H 0 1 N N N 8.458 36.236 -0.668 4.822 -3.587 1.504 H17 JC2 48 JC2 H18 H18 H 0 1 N N N 8.974 36.357 -2.384 4.995 -2.845 3.112 H18 JC2 49 JC2 H19 H19 H 0 1 N N N 10.200 36.128 -1.091 3.517 -3.749 2.704 H19 JC2 50 JC2 H20 H20 H 0 1 N N N 10.112 41.142 -4.054 4.221 0.428 1.028 H20 JC2 51 JC2 H21 H21 H 0 1 N N N 7.174 41.279 -4.504 4.866 1.726 -1.508 H21 JC2 52 JC2 H22 H22 H 0 1 N N N 7.906 43.856 -6.723 8.179 0.199 -1.881 H22 JC2 53 JC2 H23 H23 H 0 1 N N N 13.254 38.705 -8.037 -3.362 -2.191 -0.312 H23 JC2 54 JC2 H24 H24 H 0 1 N N N 19.148 40.912 -11.893 -10.465 0.743 1.677 H24 JC2 55 JC2 H25 H25 H 0 1 N N N 17.960 41.946 -9.989 -8.517 1.699 2.839 H25 JC2 56 JC2 H26 H26 H 0 1 N N N 7.047 43.361 -3.242 6.143 1.870 1.260 H26 JC2 57 JC2 H27 H27 H 0 1 N N N 7.600 42.002 -2.205 6.647 2.850 -0.138 H27 JC2 58 JC2 H28 H28 H 0 1 N N N 9.841 42.781 -2.203 4.363 3.802 -0.295 H28 JC2 59 JC2 H29 H29 H 0 1 N N N 9.529 43.921 -3.555 3.859 2.822 1.103 H29 JC2 60 JC2 H30 H30 H 0 1 N N N 9.627 45.014 -1.463 4.487 5.050 1.758 H30 JC2 61 JC2 H31 H31 H 0 1 N N N 8.126 45.143 -2.092 5.579 3.964 2.385 H31 JC2 62 # 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 JC2 C16 C15 DOUB Y N 1 JC2 C16 C17 SING Y N 2 JC2 C15 C14 SING Y N 3 JC2 C17 C18 DOUB Y N 4 JC2 C14 C13 SING N N 5 JC2 C14 C19 DOUB Y N 6 JC2 C13 O06 SING N N 7 JC2 C18 C19 SING Y N 8 JC2 O06 C12 SING N N 9 JC2 O07 C12 DOUB N N 10 JC2 C12 N04 SING N N 11 JC2 N04 C11 SING N N 12 JC2 C11 P01 SING N N 13 JC2 O05 P01 DOUB N N 14 JC2 O01 P01 SING N N 15 JC2 O03 C10 DOUB N N 16 JC2 P01 N01 SING N N 17 JC2 O02 C10 SING N N 18 JC2 C10 C07 SING N N 19 JC2 N01 C01 SING N N 20 JC2 C07 N02 SING N N 21 JC2 C07 C08 SING N N 22 JC2 N02 C06 SING N N 23 JC2 C06 O04 DOUB N N 24 JC2 C06 C01 SING N N 25 JC2 C01 C02 SING N N 26 JC2 C08 C09 SING N N 27 JC2 C09 N03 SING N N 28 JC2 C02 C03 SING N N 29 JC2 C05 C03 SING N N 30 JC2 C03 C04 SING N N 31 JC2 C11 H1 SING N N 32 JC2 C11 H2 SING N N 33 JC2 C13 H3 SING N N 34 JC2 C13 H4 SING N N 35 JC2 C15 H5 SING N N 36 JC2 C16 H6 SING N N 37 JC2 C19 H7 SING N N 38 JC2 O01 H8 SING N N 39 JC2 N01 H9 SING N N 40 JC2 C01 H10 SING N N 41 JC2 C02 H11 SING N N 42 JC2 C02 H12 SING N N 43 JC2 C03 H13 SING N N 44 JC2 C04 H14 SING N N 45 JC2 C04 H15 SING N N 46 JC2 C04 H16 SING N N 47 JC2 C05 H17 SING N N 48 JC2 C05 H18 SING N N 49 JC2 C05 H19 SING N N 50 JC2 N02 H20 SING N N 51 JC2 C07 H21 SING N N 52 JC2 O02 H22 SING N N 53 JC2 N04 H23 SING N N 54 JC2 C17 H24 SING N N 55 JC2 C18 H25 SING N N 56 JC2 C08 H26 SING N N 57 JC2 C08 H27 SING N N 58 JC2 C09 H28 SING N N 59 JC2 C09 H29 SING N N 60 JC2 N03 H30 SING N N 61 JC2 N03 H31 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 JC2 InChI InChI 1.03 "InChI=1S/C19H31N4O7P/c1-13(2)10-16(17(24)22-15(8-9-20)18(25)26)23-31(28,29)12-21-19(27)30-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t15-,16-/m0/s1" JC2 InChIKey InChI 1.03 MUFQKMHBCUDSGW-HOTGVXAUSA-N JC2 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCN)C(O)=O" JC2 SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN)C(O)=O" JC2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O" JC2 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC(CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O" # 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 JC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JC2 "Create component" 2016-12-13 EBI JC2 "Initial release" 2017-06-21 RCSB #