data_LND # _chem_comp.id LND _chem_comp.name "4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-03-05 _chem_comp.pdbx_modified_date 2019-05-24 _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 274.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LND _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 6O5V _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 LND CAI C1 C 0 1 Y N N 91.076 53.839 4.391 -2.415 1.491 -0.512 CAI LND 1 LND CAF C2 C 0 1 Y N N 91.486 53.043 3.354 -3.640 1.209 0.062 CAF LND 2 LND CAQ C3 C 0 1 Y N N 90.669 52.033 2.859 -4.071 -0.119 0.122 CAQ LND 3 LND CAP C4 C 0 1 N N N 91.181 51.190 1.719 -5.378 -0.469 0.728 CAP LND 4 LND OAB O1 O 0 1 N N N 90.658 51.264 0.603 -6.091 0.405 1.180 OAB LND 5 LND NAA N1 N 0 1 N N N 92.218 50.395 2.002 -5.775 -1.756 0.776 NAA LND 6 LND CAG C5 C 0 1 Y N N 89.423 51.843 3.448 -3.236 -1.109 -0.405 CAG LND 7 LND CAJ C6 C 0 1 Y N N 89.060 52.665 4.488 -2.027 -0.738 -0.961 CAJ LND 8 LND NAT N2 N 1 1 Y N N 89.876 53.640 4.935 -1.658 0.527 -0.997 NAT LND 9 LND CAM C7 C 0 1 N N N 89.436 54.494 6.056 -0.369 0.874 -1.601 CAM LND 10 LND CAK C8 C 0 1 N N N 90.004 55.907 6.026 0.720 0.850 -0.527 CAK LND 11 LND CAL C9 C 0 1 N N N 89.980 56.622 7.389 2.066 1.212 -1.158 CAL LND 12 LND NAS N3 N 0 1 Y N N 88.719 56.657 8.157 3.109 1.190 -0.130 NAS LND 13 LND CAH C10 C 0 1 Y N N 87.510 56.054 7.871 3.563 2.258 0.590 CAH LND 14 LND CAE C11 C 0 1 Y N N 86.641 56.367 8.881 4.522 1.796 1.423 CAE LND 15 LND NAO N4 N 0 1 Y N N 87.286 57.165 9.792 4.656 0.483 1.225 NAO LND 16 LND CAR C12 C 0 1 Y N N 88.532 57.335 9.348 3.808 0.096 0.296 CAR LND 17 LND CAD C13 C 0 1 N N N 89.562 58.119 10.038 3.644 -1.279 -0.202 CAD LND 18 LND NAN N5 N 0 1 N N N 89.424 58.439 11.282 4.370 -2.235 0.284 NAN LND 19 LND OAC O2 O 0 1 N N N 90.438 59.187 11.876 4.212 -3.558 -0.195 OAC LND 20 LND H1 H1 H 0 1 N N N 91.720 54.621 4.764 -2.076 2.514 -0.567 H1 LND 21 LND H2 H2 H 0 1 N N N 92.459 53.203 2.914 -4.255 2.004 0.458 H2 LND 22 LND H3 H3 H 0 1 N N N 92.613 49.816 1.289 -5.206 -2.453 0.414 H3 LND 23 LND H4 H4 H 0 1 N N N 92.598 50.379 2.927 -6.630 -1.985 1.172 H4 LND 24 LND H5 H5 H 0 1 N N N 88.757 51.069 3.097 -3.531 -2.147 -0.378 H5 LND 25 LND H6 H6 H 0 1 N N N 88.098 52.526 4.958 -1.374 -1.495 -1.370 H6 LND 26 LND H7 H7 H 0 1 N N N 88.339 54.563 6.027 -0.127 0.151 -2.380 H7 LND 27 LND H8 H8 H 0 1 N N N 89.749 54.017 6.996 -0.429 1.871 -2.037 H8 LND 28 LND H9 H9 H 0 1 N N N 91.048 55.853 5.682 0.478 1.574 0.252 H9 LND 29 LND H10 H10 H 0 1 N N N 89.414 56.502 5.313 0.780 -0.147 -0.091 H10 LND 30 LND H11 H11 H 0 1 N N N 90.731 56.130 8.024 2.309 0.489 -1.937 H11 LND 31 LND H12 H12 H 0 1 N N N 90.278 57.666 7.211 2.007 2.210 -1.594 H12 LND 32 LND H13 H13 H 0 1 N N N 87.290 55.445 7.006 3.221 3.279 0.508 H13 LND 33 LND H14 H14 H 0 1 N N N 85.614 56.039 8.950 5.084 2.389 2.130 H14 LND 34 LND H15 H15 H 0 1 N N N 90.445 58.432 9.500 2.918 -1.491 -0.973 H15 LND 35 LND H16 H16 H 0 1 N N N 90.218 59.355 12.785 4.797 -4.202 0.227 H16 LND 36 # # 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 LND OAB CAP DOUB N N 1 LND CAP NAA SING N N 2 LND CAP CAQ SING N N 3 LND CAQ CAF DOUB Y N 4 LND CAQ CAG SING Y N 5 LND CAF CAI SING Y N 6 LND CAG CAJ DOUB Y N 7 LND CAI NAT DOUB Y N 8 LND CAJ NAT SING Y N 9 LND NAT CAM SING N N 10 LND CAK CAM SING N N 11 LND CAK CAL SING N N 12 LND CAL NAS SING N N 13 LND CAH NAS SING Y N 14 LND CAH CAE DOUB Y N 15 LND NAS CAR SING Y N 16 LND CAE NAO SING Y N 17 LND CAR NAO DOUB Y N 18 LND CAR CAD SING N N 19 LND CAD NAN DOUB N E 20 LND NAN OAC SING N N 21 LND CAI H1 SING N N 22 LND CAF H2 SING N N 23 LND NAA H3 SING N N 24 LND NAA H4 SING N N 25 LND CAG H5 SING N N 26 LND CAJ H6 SING N N 27 LND CAM H7 SING N N 28 LND CAM H8 SING N N 29 LND CAK H9 SING N N 30 LND CAK H10 SING N N 31 LND CAL H11 SING N N 32 LND CAL H12 SING N N 33 LND CAH H13 SING N N 34 LND CAE H14 SING N N 35 LND CAD H15 SING N N 36 LND OAC H16 SING N N 37 # # 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 LND SMILES ACDLabs 12.01 "c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)\C=N\O" LND InChI InChI 1.03 "InChI=1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1" LND InChIKey InChI 1.03 AEYBMKVDFNSVJO-UHFFFAOYSA-O LND SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc[n+](CCCn2ccnc2\C=N\O)cc1" LND SMILES CACTVS 3.385 "NC(=O)c1cc[n+](CCCn2ccnc2C=NO)cc1" LND SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[n+](ccc1C(=O)N)CCCn2ccnc2/C=N/O" LND SMILES "OpenEye OEToolkits" 2.0.7 "c1c[n+](ccc1C(=O)N)CCCn2ccnc2C=NO" # # 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 LND "SYSTEMATIC NAME" ACDLabs 12.01 "4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium" LND "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[3-[2-[(~{E})-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LND "Create component" 2019-03-05 RCSB LND "Modify formal charge" 2019-03-06 RCSB LND "Initial release" 2019-05-29 RCSB ##