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 
# 
