data_DVR # _chem_comp.id DVR _chem_comp.name "3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-13 _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 377.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GA0 _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 DVR S1 S1 S 0 1 N N N 22.327 19.064 8.737 -0.305 -2.234 2.488 S1 DVR 1 DVR C2 C2 C 0 1 N N N 22.674 20.388 7.537 -1.225 -2.209 0.981 C2 DVR 2 DVR C3 C3 C 0 1 N N N 22.446 21.752 8.200 -2.330 -1.180 1.106 C3 DVR 3 DVR C4 C4 C 0 1 N N N 21.111 22.179 8.697 -3.582 -1.492 1.536 C4 DVR 4 DVR N5 N5 N 0 1 N N N 19.823 21.429 8.550 -4.047 -2.704 1.970 N5 DVR 5 DVR C6 C6 C 0 1 Y N N 19.476 20.938 7.225 -5.332 -3.029 2.412 C6 DVR 6 DVR C7 C7 C 0 1 Y N N 18.984 19.727 7.025 -5.839 -2.981 3.663 C7 DVR 7 DVR C8 C8 C 0 1 N N N 19.017 18.641 8.052 -5.143 -2.572 4.851 C8 DVR 8 DVR C9 C9 C 0 1 Y N N 18.492 19.616 5.635 -7.184 -3.413 3.563 C9 DVR 9 DVR C10 C10 C 0 1 N N N 23.610 22.660 8.386 -2.016 0.195 0.671 C10 DVR 10 DVR C11 C11 C 0 1 N N N 24.830 22.369 7.993 -0.838 0.658 0.224 C11 DVR 11 DVR C12 C12 C 0 1 N N N 25.925 22.354 8.963 -0.699 2.087 -0.171 C12 DVR 12 DVR N12 N12 N 0 1 N N N 26.611 21.262 9.126 0.572 2.392 -0.601 N12 DVR 13 DVR O12 O12 O 0 1 N N N 26.217 23.365 9.630 -1.619 2.897 -0.116 O12 DVR 14 DVR O8 O8 O 0 1 N N N 18.933 18.924 9.251 -5.660 -2.547 5.982 O8 DVR 15 DVR C4A C4A C 0 1 N N N 20.930 23.515 9.464 -4.620 -0.424 1.558 C4A DVR 16 DVR O4A O4A O 0 1 N N N 21.703 23.844 10.397 -4.613 0.192 2.764 O4A DVR 17 DVR O4B O4B O 0 1 N N N 19.976 24.281 9.162 -5.375 -0.147 0.641 O4B DVR 18 DVR O1A O1A O 0 1 N N N 23.353 19.054 9.792 0.386 -0.966 2.623 O1A DVR 19 DVR O1B O1B O 0 1 N N N 22.363 17.744 8.069 -1.164 -2.741 3.541 O1B DVR 20 DVR CG CG C 0 1 Y N N 18.928 20.746 5.044 -7.426 -3.704 2.238 CG DVR 21 DVR CD1 CD1 C 0 1 Y N N 18.672 21.201 3.660 -8.558 -4.172 1.510 CD1 DVR 22 DVR ND2 ND2 N 0 1 Y N N 19.695 21.546 5.959 -6.258 -3.460 1.521 ND2 DVR 23 DVR CE1 CE1 C 0 1 Y N N 18.748 22.563 3.447 -8.462 -4.359 0.179 CE1 DVR 24 DVR CE2 CE2 C 0 1 Y N N 19.302 22.972 5.842 -6.156 -3.653 0.143 CE2 DVR 25 DVR CZ CZ C 0 1 Y N N 19.154 23.502 4.584 -7.225 -4.095 -0.538 CZ DVR 26 DVR HS1 HS1 H 0 1 N N N 21.151 19.285 9.245 0.660 -3.159 2.328 HS1 DVR 27 DVR HC21 1HC2 H 0 0 N N N 23.693 20.299 7.095 -0.537 -2.003 0.157 HC21 DVR 28 DVR HC22 2HC2 H 0 0 N N N 22.083 20.271 6.598 -1.589 -3.226 0.814 HC22 DVR 29 DVR HN5 HN5 H 0 1 N N N 19.057 22.000 8.908 -3.361 -3.443 1.962 HN5 DVR 30 DVR HC8 HC8 H 0 1 N N N 19.110 17.550 7.915 -4.072 -2.257 4.755 HC8 DVR 31 DVR HC9 HC9 H 0 1 N N N 17.904 18.830 5.129 -7.900 -3.502 4.369 HC9 DVR 32 DVR H10 H10 H 0 1 N N N 23.563 23.652 8.865 -2.835 0.906 0.726 H10 DVR 33 DVR H11 H11 H 0 1 N N N 24.928 22.151 6.916 0.043 0.033 0.134 H11 DVR 34 DVR H121 1H12 H 0 0 N N N 26.371 20.434 8.579 1.283 1.667 -0.619 H121 DVR 35 DVR H122 2H12 H 0 0 N N N 27.374 21.251 9.802 0.806 3.333 -0.901 H122 DVR 36 DVR HXT HXT H 0 1 N N N 21.592 24.662 10.866 -5.294 0.896 2.821 HXT DVR 37 DVR HD1 HD1 H 0 1 N N N 18.430 20.541 2.809 -9.487 -4.372 2.032 HD1 DVR 38 DVR HE1 HE1 H 0 1 N N N 18.497 22.884 2.422 -9.311 -4.714 -0.394 HE1 DVR 39 DVR HE2 HE2 H 0 1 N N N 19.118 23.643 6.697 -5.211 -3.441 -0.342 HE2 DVR 40 DVR HCZ HCZ H 0 1 N N N 19.344 24.584 4.494 -7.194 -4.259 -1.608 HCZ DVR 41 # 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 DVR S1 C2 SING N N 1 DVR S1 O1A DOUB N N 2 DVR S1 O1B DOUB N N 3 DVR S1 HS1 SING N N 4 DVR C2 C3 SING N N 5 DVR C2 HC21 SING N N 6 DVR C2 HC22 SING N N 7 DVR C3 C4 DOUB N Z 8 DVR C3 C10 SING N N 9 DVR C4 N5 SING N N 10 DVR C4 C4A SING N N 11 DVR N5 C6 SING N N 12 DVR N5 HN5 SING N N 13 DVR C6 C7 DOUB Y N 14 DVR C6 ND2 SING Y N 15 DVR C7 C8 SING N N 16 DVR C7 C9 SING Y N 17 DVR C8 O8 DOUB N N 18 DVR C8 HC8 SING N N 19 DVR C9 CG DOUB Y N 20 DVR C9 HC9 SING N N 21 DVR C10 C11 DOUB N E 22 DVR C10 H10 SING N N 23 DVR C11 C12 SING N N 24 DVR C11 H11 SING N N 25 DVR C12 N12 SING N N 26 DVR C12 O12 DOUB N N 27 DVR N12 H121 SING N N 28 DVR N12 H122 SING N N 29 DVR C4A O4A SING N N 30 DVR C4A O4B DOUB N N 31 DVR O4A HXT SING N N 32 DVR CG CD1 SING Y N 33 DVR CG ND2 SING Y N 34 DVR CD1 CE1 DOUB Y N 35 DVR CD1 HD1 SING N N 36 DVR ND2 CE2 SING Y N 37 DVR CE1 CZ SING Y N 38 DVR CE1 HE1 SING N N 39 DVR CE2 CZ DOUB Y N 40 DVR CE2 HE2 SING N N 41 DVR CZ HCZ SING N N 42 # 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 DVR SMILES ACDLabs 10.04 "O=S(=O)CC(\C=C\C(=O)N)=C(\C(=O)O)Nc2c(cc1ccccn12)C=O" DVR SMILES_CANONICAL CACTVS 3.341 "NC(=O)\C=C\C(C[SH](=O)=O)=C(\Nc1n2ccccc2cc1C=O)C(O)=O" DVR SMILES CACTVS 3.341 "NC(=O)C=CC(C[SH](=O)=O)=C(Nc1n2ccccc2cc1C=O)C(O)=O" DVR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccn2c(c1)cc(c2N/C(=C(\CS(=O)=O)/C=CC(=O)N)/C(=O)O)C=O" DVR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccn2c(c1)cc(c2NC(=C(CS(=O)=O)C=CC(=O)N)C(=O)O)C=O" DVR InChI InChI 1.03 "InChI=1S/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18,26H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-" DVR InChIKey InChI 1.03 ARSFRLAHCNFFCE-IBXIYJDRSA-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 DVR "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,4E)-6-amino-3-[(dioxidosulfanyl)methyl]-2-[(2-formylindolizin-3-yl)amino]-6-oxohexa-2,4-dienoic acid" DVR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z)-6-amino-2-[(2-methanoylindolizin-3-yl)amino]-6-oxo-3-(sulfinomethyl)hexa-2,4-dienoic 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 DVR "Create component" 2000-12-13 RCSB DVR "Modify descriptor" 2011-06-04 RCSB #