data_HJ2 # _chem_comp.id HJ2 _chem_comp.name "(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-14 _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 389.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJ2 _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 3BEC _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 HJ2 C7 C7 C 0 1 N N R 43.234 7.139 28.289 1.400 -0.557 0.034 C7 HJ2 1 HJ2 H7 H7 H 0 1 N N N 42.517 6.694 27.584 1.234 -1.416 -0.614 H7 HJ2 2 HJ2 C6 C6 C 0 1 N N R 44.300 6.160 28.726 2.602 0.241 -0.475 C6 HJ2 3 HJ2 S1 S1 S 0 1 N N N 44.911 6.588 30.268 2.892 1.683 0.602 S1 HJ2 4 HJ2 C2 C2 C 0 1 N N N 44.512 5.335 31.333 4.414 2.366 -0.122 C2 HJ2 5 HJ2 N5 N5 N 0 1 N N N 43.711 4.829 28.797 3.814 -0.590 -0.422 N5 HJ2 6 HJ2 C4 C4 C 0 1 N N N 44.551 3.862 29.486 5.076 -0.018 -0.514 C4 HJ2 7 HJ2 C13 C13 C 0 1 N N N 44.919 2.615 28.735 6.194 -0.939 -0.789 C13 HJ2 8 HJ2 O14 O14 O 0 1 N N N 44.229 1.586 28.905 5.980 -2.269 -0.819 O14 HJ2 9 HJ2 O15 O15 O 0 1 N N N 45.898 2.650 27.958 7.309 -0.499 -0.988 O15 HJ2 10 HJ2 C3 C3 C 0 1 N N N 44.919 4.066 30.646 5.385 1.251 -0.385 C3 HJ2 11 HJ2 N2 N2 N 0 1 N N N 43.891 8.264 27.609 0.210 0.297 0.029 N2 HJ2 12 HJ2 H6 H6 H 0 1 N N N 45.127 6.178 28.001 2.422 0.572 -1.498 H6 HJ2 13 HJ2 H2 H2 H 0 1 N N N 45.049 5.450 32.286 4.176 2.870 -1.059 H2 HJ2 14 HJ2 HN5 HN5 H 0 1 N N N 42.844 4.897 29.291 3.731 -1.551 -0.322 HN5 HJ2 15 HJ2 C81 C81 C 0 1 N N N 45.787 3.028 31.380 6.840 1.622 -0.510 C81 HJ2 16 HJ2 H4 H4 H 0 1 N N N 43.438 5.337 31.571 4.858 3.079 0.572 H4 HJ2 17 HJ2 H5 H5 H 0 1 N N N 44.862 8.210 27.378 0.303 1.261 0.089 H5 HJ2 18 HJ2 C9 C9 C 0 1 N N N 43.121 9.469 27.269 -1.016 -0.256 -0.060 C9 HJ2 19 HJ2 C10 C10 C 0 1 N N N 42.671 10.173 28.562 -2.241 0.622 -0.065 C10 HJ2 20 HJ2 O5 O5 O 0 1 N N N 43.939 10.357 26.503 -1.133 -1.461 -0.135 O5 HJ2 21 HJ2 C11 C11 C 0 1 N N N 42.303 9.116 29.620 -3.493 -0.250 -0.174 C11 HJ2 22 HJ2 H61 H61 H 0 1 N N N 43.490 10.802 28.941 -2.279 1.198 0.859 H61 HJ2 23 HJ2 H71 H71 H 0 1 N N N 41.794 10.802 28.351 -2.197 1.301 -0.916 H71 HJ2 24 HJ2 C12 C12 C 0 1 N N N 42.508 9.705 31.028 -4.736 0.641 -0.180 C12 HJ2 25 HJ2 H8 H8 H 0 1 N N N 41.250 8.823 29.495 -3.455 -0.827 -1.098 H8 HJ2 26 HJ2 H9 H9 H 0 1 N N N 42.947 8.233 29.495 -3.537 -0.930 0.677 H9 HJ2 27 HJ2 C131 C131 C 0 0 N N N 42.657 8.561 32.048 -5.989 -0.231 -0.288 C131 HJ2 28 HJ2 H10 H10 H 0 1 N N N 43.417 10.325 31.037 -4.774 1.218 0.744 H10 HJ2 29 HJ2 H11 H11 H 0 1 N N N 41.639 10.324 31.296 -4.692 1.321 -1.031 H11 HJ2 30 HJ2 C14 C14 C 0 1 N N S 42.583 9.132 33.476 -7.232 0.660 -0.294 C14 HJ2 31 HJ2 H12 H12 H 0 1 N N N 41.846 7.832 31.902 -5.951 -0.808 -1.213 H12 HJ2 32 HJ2 H13 H13 H 0 1 N N N 43.628 8.064 31.902 -6.033 -0.911 0.562 H13 HJ2 33 HJ2 C15 C15 C 0 1 N N N 42.530 7.975 34.490 -8.457 -0.187 -0.524 C15 HJ2 34 HJ2 N3 N3 N 0 1 N N N 43.771 9.958 33.736 -7.348 1.347 0.999 N3 HJ2 35 HJ2 H14 H14 H 0 1 N N N 41.678 9.749 33.577 -7.146 1.399 -1.091 H14 HJ2 36 HJ2 O6 O6 O 0 1 N N N 41.327 7.226 34.296 -8.776 -0.583 -1.767 O6 HJ2 37 HJ2 O7 O7 O 0 1 N N N 43.660 7.120 34.296 -9.152 -0.511 0.410 O7 HJ2 38 HJ2 H15 H15 H 0 1 N N N 45.994 2.182 30.708 6.953 2.698 -0.383 H15 HJ2 39 HJ2 H16 H16 H 0 1 N N N 46.735 3.494 31.686 7.415 1.103 0.257 H16 HJ2 40 HJ2 H17 H17 H 0 1 N N N 45.252 2.667 32.270 7.205 1.333 -1.496 H17 HJ2 41 HJ2 H18 H18 H 0 1 N N N 44.242 10.146 32.874 -8.125 1.991 0.998 H18 HJ2 42 HJ2 H19 H19 H 0 1 N N N 43.491 10.821 34.157 -7.429 0.684 1.755 H19 HJ2 43 HJ2 H20 H20 H 0 1 N N N 41.545 6.327 34.081 -9.571 -1.125 -1.865 H20 HJ2 44 HJ2 H21 H21 H 0 1 N N N 44.570 0.883 28.365 6.744 -2.833 -1.003 H21 HJ2 45 HJ2 C8 C8 C 0 1 N N N 42.469 7.584 29.549 1.671 -1.032 1.439 C8 HJ2 46 HJ2 O4 O4 O 0 1 N N N 42.030 6.432 30.273 2.720 -1.832 1.686 O4 HJ2 47 HJ2 O9 O9 O 0 1 N N N 43.332 8.368 30.378 0.945 -0.692 2.342 O9 HJ2 48 HJ2 H22 H22 H 0 1 N N N 42.408 6.442 31.144 2.853 -2.111 2.602 H22 HJ2 49 # 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 HJ2 C7 H7 SING N N 1 HJ2 C7 C6 SING N N 2 HJ2 C7 N2 SING N N 3 HJ2 C7 C8 SING N N 4 HJ2 C6 S1 SING N N 5 HJ2 C6 N5 SING N N 6 HJ2 C6 H6 SING N N 7 HJ2 S1 C2 SING N N 8 HJ2 C2 C3 SING N N 9 HJ2 C2 H2 SING N N 10 HJ2 C2 H4 SING N N 11 HJ2 N5 C4 SING N N 12 HJ2 N5 HN5 SING N N 13 HJ2 C4 C13 SING N N 14 HJ2 C4 C3 DOUB N N 15 HJ2 C13 O14 SING N N 16 HJ2 C13 O15 DOUB N N 17 HJ2 O14 H21 SING N N 18 HJ2 C3 C81 SING N N 19 HJ2 N2 H5 SING N N 20 HJ2 N2 C9 SING N N 21 HJ2 C81 H15 SING N N 22 HJ2 C81 H16 SING N N 23 HJ2 C81 H17 SING N N 24 HJ2 C9 C10 SING N N 25 HJ2 C9 O5 DOUB N N 26 HJ2 C10 C11 SING N N 27 HJ2 C10 H61 SING N N 28 HJ2 C10 H71 SING N N 29 HJ2 C11 C12 SING N N 30 HJ2 C11 H8 SING N N 31 HJ2 C11 H9 SING N N 32 HJ2 C12 C131 SING N N 33 HJ2 C12 H10 SING N N 34 HJ2 C12 H11 SING N N 35 HJ2 C131 C14 SING N N 36 HJ2 C131 H12 SING N N 37 HJ2 C131 H13 SING N N 38 HJ2 C14 C15 SING N N 39 HJ2 C14 N3 SING N N 40 HJ2 C14 H14 SING N N 41 HJ2 C15 O6 SING N N 42 HJ2 C15 O7 DOUB N N 43 HJ2 N3 H18 SING N N 44 HJ2 N3 H19 SING N N 45 HJ2 O6 H20 SING N N 46 HJ2 C8 O4 SING N N 47 HJ2 C8 O9 DOUB N N 48 HJ2 O4 H22 SING N N 49 # 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 HJ2 SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1SCC(=C(N1)C(=O)O)C" HJ2 SMILES_CANONICAL CACTVS 3.341 "CC1=C(N[C@H](SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)=O)C(O)=O" HJ2 SMILES CACTVS 3.341 "CC1=C(N[CH](SC1)[CH](NC(=O)CCCC[CH](N)C(O)=O)C(O)=O)C(O)=O" HJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O" HJ2 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N)C(=O)O" HJ2 InChI InChI 1.03 "InChI=1S/C15H23N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12,18H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11-,12+/m0/s1" HJ2 InChIKey InChI 1.03 HJUSKFHSSKMVMT-KPXOXKRLSA-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 HJ2 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid" HJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic 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 HJ2 "Create component" 2007-12-14 RCSB HJ2 "Modify descriptor" 2011-06-04 RCSB #