data_6MK # _chem_comp.id 6MK _chem_comp.name "(2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SHF-3 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-09 _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 325.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6MK _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 4CXW _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 6MK OAA OAA O 0 1 N N N 34.473 -7.026 -23.384 7.023 -2.127 0.153 OAA 6MK 1 6MK CAS CAS C 0 1 N N N 34.242 -7.478 -24.509 7.185 -0.936 -0.021 CAS 6MK 2 6MK OAD OAD O 0 1 N N N 34.516 -8.612 -24.937 8.430 -0.438 -0.154 OAD 6MK 3 6MK CAE CAE C 0 1 N N N 33.490 -6.572 -25.456 6.019 -0.036 -0.094 CAE 6MK 4 6MK CAF CAF C 0 1 N N N 32.503 -7.392 -26.187 4.778 -0.533 0.033 CAF 6MK 5 6MK CAT CAT C 0 1 N N N 31.621 -6.593 -27.165 3.610 0.369 -0.040 CAT 6MK 6 6MK OAB OAB O 0 1 N N N 31.685 -5.425 -27.368 3.773 1.561 -0.215 OAB 6MK 7 6MK NAQ NAQ N 0 1 N N N 30.687 -7.342 -27.833 2.365 -0.130 0.087 NAQ 6MK 8 6MK NAR NAR N 0 1 N N N 29.840 -6.814 -28.703 1.257 0.725 0.019 NAR 6MK 9 6MK CAU CAU C 0 1 N N N 28.627 -7.409 -28.990 0.012 0.226 0.146 CAU 6MK 10 6MK OAC OAC O 0 1 N N N 28.364 -8.437 -28.452 -0.151 -0.966 0.321 OAC 6MK 11 6MK CAX CAX C 0 1 Y N N 27.696 -6.824 -30.009 -1.157 1.128 0.073 CAX 6MK 12 6MK CAN CAN C 0 1 Y N N 26.342 -6.492 -29.777 -0.983 2.510 -0.009 CAN 6MK 13 6MK NAP NAP N 0 1 Y N N 25.509 -5.972 -30.709 -2.023 3.314 -0.074 NAP 6MK 14 6MK CAJ CAJ C 0 1 Y N N 26.037 -5.742 -31.944 -3.260 2.855 -0.064 CAJ 6MK 15 6MK CAM CAM C 0 1 Y N N 27.368 -6.027 -32.253 -3.517 1.498 0.015 CAM 6MK 16 6MK CAW CAW C 0 1 Y N N 28.213 -6.581 -31.275 -2.458 0.610 0.079 CAW 6MK 17 6MK CAO CAO C 0 1 N N N 29.611 -6.923 -31.555 -2.697 -0.875 0.160 CAO 6MK 18 6MK CAV CAV C 0 1 Y N N 30.173 -6.973 -32.910 -4.174 -1.153 0.039 CAV 6MK 19 6MK CAK CAK C 0 1 Y N N 30.603 -8.180 -33.515 -4.721 -1.455 -1.194 CAK 6MK 20 6MK CAH CAH C 0 1 Y N N 31.160 -8.211 -34.799 -6.075 -1.710 -1.305 CAH 6MK 21 6MK CAG CAG C 0 1 Y N N 31.315 -7.039 -35.532 -6.882 -1.663 -0.184 CAG 6MK 22 6MK CAI CAI C 0 1 Y N N 30.903 -5.824 -34.955 -6.334 -1.362 1.049 CAI 6MK 23 6MK CAL CAL C 0 1 Y N N 30.352 -5.801 -33.676 -4.979 -1.111 1.161 CAL 6MK 24 6MK HAD HAD H 0 1 N N N 34.948 -9.113 -24.255 9.162 -1.067 -0.104 HAD 6MK 25 6MK HAE HAE H 0 1 N N N 33.647 -5.510 -25.577 6.163 1.023 -0.249 HAE 6MK 26 6MK HAF HAF H 0 1 N N N 32.408 -8.459 -26.048 4.634 -1.592 0.188 HAF 6MK 27 6MK HAQ HAQ H 0 1 N N N 30.644 -8.325 -27.656 2.235 -1.081 0.227 HAQ 6MK 28 6MK HAR HAR H 0 1 N N N 30.085 -5.962 -29.165 1.387 1.676 -0.121 HAR 6MK 29 6MK HAN HAN H 0 1 N N N 25.944 -6.665 -28.788 0.015 2.924 -0.019 HAN 6MK 30 6MK HAJ HAJ H 0 1 N N N 25.403 -5.324 -32.712 -4.085 3.549 -0.119 HAJ 6MK 31 6MK HAM HAM H 0 1 N N N 27.749 -5.822 -33.243 -4.535 1.135 0.023 HAM 6MK 32 6MK HAO1 HAO1 H 0 0 N N N 30.217 -6.189 -31.004 -2.166 -1.374 -0.650 HAO1 6MK 33 6MK HAO2 HAO2 H 0 0 N N N 29.768 -7.924 -31.126 -2.335 -1.250 1.117 HAO2 6MK 34 6MK HAK HAK H 0 1 N N N 30.498 -9.105 -32.968 -4.091 -1.492 -2.070 HAK 6MK 35 6MK HAL HAL H 0 1 N N N 30.051 -4.853 -33.255 -4.551 -0.880 2.125 HAL 6MK 36 6MK HAH HAH H 0 1 N N N 31.472 -9.153 -35.224 -6.503 -1.945 -2.269 HAH 6MK 37 6MK HAG HAG H 0 1 N N N 31.743 -7.061 -36.523 -7.940 -1.862 -0.271 HAG 6MK 38 6MK HAI HAI H 0 1 N N N 31.015 -4.903 -35.508 -6.965 -1.325 1.926 HAI 6MK 39 # # 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 6MK OAA CAS DOUB N N 1 6MK CAS OAD SING N N 2 6MK CAS CAE SING N N 3 6MK CAE CAF DOUB N E 4 6MK CAF CAT SING N N 5 6MK CAT OAB DOUB N N 6 6MK CAT NAQ SING N N 7 6MK NAQ NAR SING N N 8 6MK NAR CAU SING N N 9 6MK CAU OAC DOUB N N 10 6MK CAU CAX SING N N 11 6MK CAX CAN SING Y N 12 6MK CAX CAW DOUB Y N 13 6MK CAN NAP DOUB Y N 14 6MK NAP CAJ SING Y N 15 6MK CAJ CAM DOUB Y N 16 6MK CAM CAW SING Y N 17 6MK CAW CAO SING N N 18 6MK CAO CAV SING N N 19 6MK CAV CAK SING Y N 20 6MK CAV CAL DOUB Y N 21 6MK CAK CAH DOUB Y N 22 6MK CAH CAG SING Y N 23 6MK CAG CAI DOUB Y N 24 6MK CAI CAL SING Y N 25 6MK OAD HAD SING N N 26 6MK CAE HAE SING N N 27 6MK CAF HAF SING N N 28 6MK NAQ HAQ SING N N 29 6MK NAR HAR SING N N 30 6MK CAN HAN SING N N 31 6MK CAJ HAJ SING N N 32 6MK CAM HAM SING N N 33 6MK CAO HAO1 SING N N 34 6MK CAO HAO2 SING N N 35 6MK CAK HAK SING N N 36 6MK CAL HAL SING N N 37 6MK CAH HAH SING N N 38 6MK CAG HAG SING N N 39 6MK CAI HAI SING N N 40 # # 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 6MK SMILES ACDLabs 12.01 "O=C(c1c(ccnc1)Cc2ccccc2)NNC(=O)\C=C\C(=O)O" 6MK InChI InChI 1.03 "InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+" 6MK InChIKey InChI 1.03 OYQFTVWCICJGMS-VOTSOKGWSA-N 6MK SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc2ccccc2" 6MK SMILES CACTVS 3.385 "OC(=O)C=CC(=O)NNC(=O)c1cnccc1Cc2ccccc2" 6MK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O" 6MK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)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 6MK "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-4-{2-[(4-benzylpyridin-3-yl)carbonyl]hydrazinyl}-4-oxobut-2-enoic acid" 6MK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-4-oxidanylidene-4-[2-[4-(phenylmethyl)pyridin-3-yl]carbonylhydrazinyl]but-2-enoic 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 6MK "Create component" 2014-04-09 EBI 6MK "Modify synonyms" 2014-07-11 EBI 6MK "Initial release" 2014-10-01 RCSB 6MK "Modify name" 2014-10-08 EBI 6MK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6MK _pdbx_chem_comp_synonyms.name SHF-3 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##