data_7MN # _chem_comp.id 7MN _chem_comp.name "(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C19 H23 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-01-18 _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 436.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7MN _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 3PR2 _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 7MN C C C 0 1 N N N 80.141 17.763 8.593 3.227 -1.562 -1.335 C 7MN 1 7MN N N N 1 1 N N N 81.258 16.761 10.444 0.997 -1.555 -0.569 N 7MN 2 7MN O O O 0 1 N N N 81.129 17.382 7.950 4.201 -0.943 -1.729 O 7MN 3 7MN P P P 0 1 N N N 80.274 12.531 14.166 -4.515 2.399 -0.112 P 7MN 4 7MN N1 N1 N 0 1 N N N 85.103 13.817 11.995 -3.526 -3.060 0.747 N1 7MN 5 7MN C2 C2 C 0 1 N N N 84.973 14.524 10.827 -2.340 -3.713 0.641 C2 7MN 6 7MN C3 C3 C 0 1 N N N 83.804 15.292 10.583 -1.212 -3.043 0.291 C3 7MN 7 7MN O3 O3 O 0 1 N N N 83.693 15.956 9.503 -0.026 -3.700 0.185 O3 7MN 8 7MN C4 C4 C 0 1 N N N 82.751 15.271 11.640 -1.286 -1.650 0.037 C4 7MN 9 7MN C5 C5 C 0 1 N N N 82.978 14.502 12.831 -2.539 -1.005 0.157 C5 7MN 10 7MN C6 C6 C 0 1 N N N 84.152 13.793 12.953 -3.626 -1.729 0.510 C6 7MN 11 7MN CA CA C 0 1 N N N 80.181 17.416 10.088 2.057 -0.881 -0.998 CA 7MN 12 7MN CB CB C 0 1 N N N 79.053 17.766 11.027 1.997 0.620 -1.119 CB 7MN 13 7MN CG CG C 0 1 N N N 75.576 16.878 10.570 3.097 3.393 -0.078 CG 7MN 14 7MN O1P O1P O 0 1 N N N 80.276 12.643 15.665 -4.341 2.826 -1.655 O1P 7MN 15 7MN C2A C2A C 0 1 N N N 86.096 14.473 9.832 -2.275 -5.193 0.915 C2A 7MN 16 7MN O2P O2P O 0 1 N N N 78.892 12.362 13.604 -3.705 3.296 0.742 O2P 7MN 17 7MN O3P O3P O 0 1 N N N 81.273 11.546 13.635 -6.065 2.515 0.306 O3P 7MN 18 7MN C4A C4A C 0 1 N N N 81.559 15.988 11.529 -0.134 -0.922 -0.328 C4A 7MN 19 7MN O4P O4P O 0 1 N N N 80.672 13.779 13.645 -4.019 0.880 0.084 O4P 7MN 20 7MN C5A C5A C 0 1 N N N 81.939 14.427 13.943 -2.661 0.474 -0.103 C5A 7MN 21 7MN CD1 CD1 C 0 1 N N N 76.983 16.912 9.917 1.775 2.644 0.207 CD1 7MN 22 7MN CD2 CD2 C 0 1 Y N N 75.948 16.736 12.019 4.148 2.425 0.429 CD2 7MN 23 7MN NE1 NE1 N 0 1 N N N 78.021 16.676 10.983 2.200 1.227 0.204 NE1 7MN 24 7MN CE2 CE2 C 0 1 Y N N 77.321 16.494 12.181 3.549 1.180 0.575 CE2 7MN 25 7MN CE3 CE3 C 0 1 Y N N 75.116 16.990 13.094 5.482 2.599 0.733 CE3 7MN 26 7MN CH2 CH2 C 0 1 Y N N 77.062 16.695 14.569 5.646 0.290 1.344 CH2 7MN 27 7MN OXT OXT O 0 1 N Y N 79.138 18.377 8.221 3.279 -2.910 -1.232 OXT 7MN 28 7MN CZ2 CZ2 C 0 1 Y N N 77.900 16.460 13.463 4.313 0.110 1.040 CZ2 7MN 29 7MN CZ3 CZ3 C 0 1 Y N N 75.686 16.961 14.393 6.234 1.533 1.191 CZ3 7MN 30 7MN H6 H6 H 0 1 N N N 84.317 13.201 13.841 -4.585 -1.242 0.599 H6 7MN 31 7MN HB HB H 0 1 N N N 79.442 17.864 12.051 2.777 0.961 -1.799 HB 7MN 32 7MN HBA HBA H 0 1 N N N 78.597 18.718 10.718 1.022 0.914 -1.508 HBA 7MN 33 7MN HG HG H 0 1 N N N 74.963 16.040 10.208 3.218 3.569 -1.146 HG 7MN 34 7MN HO1P HO1P H 0 0 N N N 79.385 12.585 15.989 -4.845 2.279 -2.273 HO1P 7MN 35 7MN H2A H2A H 0 1 N N N 85.839 15.087 8.957 -3.267 -5.558 1.180 H2A 7MN 36 7MN H2AA H2AA H 0 0 N N N 87.015 14.862 10.296 -1.923 -5.712 0.023 H2AA 7MN 37 7MN HO3P HO3P H 0 0 N N N 80.847 10.966 13.015 -6.432 3.405 0.213 HO3P 7MN 38 7MN H4A H4A H 0 1 N N N 80.844 15.929 12.336 -0.178 0.154 -0.411 H4A 7MN 39 7MN H5A H5A H 0 1 N N N 82.398 13.863 14.769 -2.020 1.020 0.589 H5A 7MN 40 7MN H5AA H5AA H 0 0 N N N 81.706 15.463 14.230 -2.356 0.689 -1.127 H5AA 7MN 41 7MN HD1 HD1 H 0 1 N N N 77.054 16.126 9.150 1.374 2.924 1.181 HD1 7MN 42 7MN HE3 HE3 H 0 1 N N N 74.067 17.203 12.950 5.940 3.570 0.612 HE3 7MN 43 7MN HH2 HH2 H 0 1 N N N 77.477 16.672 15.566 6.233 -0.542 1.704 HH2 7MN 44 7MN HXT HXT H 0 1 N Y N 79.200 18.551 7.289 4.130 -3.291 -1.488 HOXT 7MN 45 7MN HZ2 HZ2 H 0 1 N N N 78.953 16.260 13.594 3.859 -0.862 1.162 HZ2 7MN 46 7MN HZ3 HZ3 H 0 1 N N N 75.062 17.144 15.255 7.278 1.670 1.429 HZ3 7MN 47 7MN H H H 0 1 N Y N 82.010 16.843 9.791 1.054 -2.514 -0.433 H18 7MN 48 7MN H19 H19 H 0 1 N N N 85.942 13.294 12.144 -4.321 -3.558 0.995 H19 7MN 49 7MN H20 H20 H 0 1 N N N 82.859 16.411 9.495 -0.082 -4.645 0.379 H20 7MN 50 7MN H21 H21 H 0 1 N N N 74.996 17.791 10.371 3.139 4.332 0.475 H21 7MN 51 7MN H22 H22 H 0 1 N N N 86.258 13.432 9.515 -1.587 -5.380 1.739 H22 7MN 52 7MN H23 H23 H 0 1 N N N 77.150 17.893 9.448 1.047 2.831 -0.581 H23 7MN 53 # 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 7MN C CA SING N N 1 7MN N C4A SING N N 2 7MN O C DOUB N N 3 7MN P O1P SING N N 4 7MN N1 C6 SING N N 5 7MN C2 N1 SING N N 6 7MN C3 C2 DOUB N N 7 7MN C3 C4 SING N N 8 7MN O3 C3 SING N N 9 7MN C4 C5 SING N N 10 7MN C5 C6 DOUB N N 11 7MN C5 C5A SING N N 12 7MN C6 H6 SING N N 13 7MN CA N DOUB N N 14 7MN CA CB SING N N 15 7MN CB HB SING N N 16 7MN CB HBA SING N N 17 7MN CG CD2 SING N N 18 7MN CG HG SING N N 19 7MN O1P HO1P SING N N 20 7MN C2A C2 SING N N 21 7MN C2A H2A SING N N 22 7MN C2A H2AA SING N N 23 7MN O2P P DOUB N N 24 7MN O3P P SING N N 25 7MN O3P HO3P SING N N 26 7MN C4A C4 DOUB N N 27 7MN C4A H4A SING N N 28 7MN O4P P SING N N 29 7MN O4P C5A SING N N 30 7MN C5A H5A SING N N 31 7MN C5A H5AA SING N Z 32 7MN CD1 CG SING N N 33 7MN CD1 NE1 SING N N 34 7MN CD1 HD1 SING N N 35 7MN CD2 CE2 DOUB Y N 36 7MN CD2 CE3 SING Y N 37 7MN NE1 CB SING N N 38 7MN NE1 CE2 SING N N 39 7MN CE2 CZ2 SING Y N 40 7MN CE3 CZ3 DOUB Y N 41 7MN CE3 HE3 SING N N 42 7MN CH2 HH2 SING N N 43 7MN OXT C SING N N 44 7MN OXT HXT SING N N 45 7MN CZ2 CH2 DOUB Y N 46 7MN CZ2 HZ2 SING N N 47 7MN CZ3 CH2 SING Y N 48 7MN CZ3 HZ3 SING N N 49 7MN N H SING N N 50 7MN N1 H19 SING N N 51 7MN O3 H20 SING N N 52 7MN CG H21 SING N N 53 7MN C2A H22 SING N N 54 7MN CD1 H23 SING N N 55 # 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 7MN SMILES ACDLabs 12.01 "O=P(O)(O)OCC\1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C" 7MN SMILES_CANONICAL CACTVS 3.370 "CC1=C(O)\C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O" 7MN SMILES CACTVS 3.370 "CC1=C(O)C(=C[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O" 7MN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O" 7MN SMILES "OpenEye OEToolkits" 1.7.0 "CC1=C(C(=C[NH+]=C(CN2CCc3c2cccc3)C(=O)O)C(=CN1)COP(=O)(O)O)O" 7MN InChI InChI 1.03 "InChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+" 7MN InChIKey InChI 1.03 MAJPVKFOYDGVKD-LNHPUNTFSA-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 7MN "SYSTEMATIC NAME" ACDLabs 12.01 "(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium" 7MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(E)-[3-[(1S)-2,3-dihydroindol-1-yl]-1-hydroxy-1-oxo-propan-2-ylidene]-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MN "Create component" 2011-01-18 RCSB 7MN "Modify aromatic_flag" 2011-06-04 RCSB 7MN "Modify descriptor" 2011-06-04 RCSB #