data_Y04
# 
_chem_comp.id                                    Y04 
_chem_comp.name                                  "(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 Cl N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-01 
_chem_comp.pdbx_modified_date                    2013-07-26 
_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                        341.683 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y04 
_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        4DHR 
_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 
Y04 OAC OAC O  0 1 N N N 21.705 13.255 -11.649 3.501  1.715  1.766  OAC Y04 1  
Y04 PAV PAV P  0 1 N N N 21.876 13.700 -10.232 3.606  1.441  0.315  PAV Y04 2  
Y04 OAD OAD O  0 1 N N N 21.942 12.504 -9.275  2.353  2.104  -0.448 OAD Y04 3  
Y04 OAB OAB O  0 1 N N N 20.867 14.755 -9.741  4.975  2.070  -0.252 OAB Y04 4  
Y04 CAU CAU C  0 1 Y N N 23.574 14.503 -10.287 3.603  -0.352 0.037  CAU Y04 5  
Y04 CAM CAM C  0 1 Y N N 23.685 15.897 -10.024 4.795  -1.050 0.020  CAM Y04 6  
Y04 CAI CAI C  0 1 Y N N 25.001 16.457 -10.052 4.794  -2.417 -0.193 CAI Y04 7  
Y04 CAH CAH C  0 1 Y N N 26.144 15.721 -10.390 3.601  -3.087 -0.389 CAH Y04 8  
Y04 CAL CAL C  0 1 Y N N 26.031 14.324 -10.632 2.406  -2.393 -0.373 CAL Y04 9  
Y04 CAT CAT C  0 1 Y N N 24.727 13.777 -10.584 2.404  -1.023 -0.154 CAT Y04 10 
Y04 OAP OAP O  0 1 N N N 24.469 12.447 -10.857 1.231  -0.338 -0.138 OAP Y04 11 
Y04 CAN CAN C  0 1 N N N 25.511 11.432 -10.674 0.036  -1.092 -0.354 CAN Y04 12 
Y04 CAQ CAQ C  0 1 N N N 24.806 10.060 -10.434 -1.156 -0.172 -0.303 CAQ Y04 13 
Y04 OAA OAA O  0 1 N N N 25.470 9.027  -10.613 -0.998 1.014  -0.100 OAA Y04 14 
Y04 NAO NAO N  0 1 N N N 23.500 10.103 -10.041 -2.397 -0.665 -0.481 NAO Y04 15 
Y04 CAS CAS C  0 1 Y N N 22.751 8.954  -9.933  -3.510 0.171  -0.340 CAS Y04 16 
Y04 CAR CAR C  0 1 Y N N 22.213 8.623  -8.682  -4.693 -0.327 0.192  CAR Y04 17 
Y04 CL1 CL1 CL 0 0 N N N 22.587 9.555  -7.286  -4.793 -1.989 0.683  CL1 Y04 18 
Y04 CAJ CAJ C  0 1 Y N N 21.371 7.535  -8.519  -5.790 0.503  0.329  CAJ Y04 19 
Y04 CAF CAF C  0 1 Y N N 20.957 6.875  -9.617  -5.711 1.827  -0.062 CAF Y04 20 
Y04 CAG CAG C  0 1 Y N N 21.445 7.165  -10.848 -4.535 2.325  -0.591 CAG Y04 21 
Y04 CAK CAK C  0 1 Y N N 22.312 8.242  -11.018 -3.433 1.503  -0.726 CAK Y04 22 
Y04 H1  H1  H  0 1 N N N 21.861 11.697 -9.770  2.291  3.063  -0.343 H1  Y04 23 
Y04 H2  H2  H  0 1 N N N 20.265 14.970 -10.444 5.110  1.929  -1.199 H2  Y04 24 
Y04 H3  H3  H  0 1 N N N 22.817 16.504 -9.813  5.728  -0.529 0.172  H3  Y04 25 
Y04 H4  H4  H  0 1 N N N 25.119 17.500 -9.800  5.727  -2.961 -0.206 H4  Y04 26 
Y04 H5  H5  H  0 1 N N N 27.104 16.211 -10.466 3.603  -4.154 -0.554 H5  Y04 27 
Y04 H6  H6  H  0 1 N N N 26.896 13.712 -10.842 1.474  -2.918 -0.522 H6  Y04 28 
Y04 H7  H7  H  0 1 N N N 26.141 11.376 -11.574 0.082  -1.573 -1.332 H7  Y04 29 
Y04 H8  H8  H  0 1 N N N 26.135 11.689 -9.805  -0.058 -1.853 0.420  H8  Y04 30 
Y04 H9  H9  H  0 1 N N N 23.080 10.985 -9.828  -2.519 -1.601 -0.707 H9  Y04 31 
Y04 H10 H10 H  0 1 N N N 21.054 7.224  -7.535  -6.710 0.116  0.742  H10 Y04 32 
Y04 H11 H11 H  0 1 N N N 20.217 6.095  -9.514  -6.569 2.473  0.046  H11 Y04 33 
Y04 H12 H12 H  0 1 N N N 21.162 6.561  -11.697 -4.476 3.360  -0.896 H12 Y04 34 
Y04 H13 H13 H  0 1 N N N 22.640 8.517  -12.010 -2.514 1.893  -1.139 H13 Y04 35 
# 
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 
Y04 OAC PAV DOUB N N 1  
Y04 CAK CAG DOUB Y N 2  
Y04 CAK CAS SING Y N 3  
Y04 OAP CAN SING N N 4  
Y04 OAP CAT SING N N 5  
Y04 CAG CAF SING Y N 6  
Y04 CAN CAQ SING N N 7  
Y04 CAL CAT DOUB Y N 8  
Y04 CAL CAH SING Y N 9  
Y04 OAA CAQ DOUB N N 10 
Y04 CAT CAU SING Y N 11 
Y04 CAQ NAO SING N N 12 
Y04 CAH CAI DOUB Y N 13 
Y04 CAU PAV SING N N 14 
Y04 CAU CAM DOUB Y N 15 
Y04 PAV OAB SING N N 16 
Y04 PAV OAD SING N N 17 
Y04 CAI CAM SING Y N 18 
Y04 NAO CAS SING N N 19 
Y04 CAS CAR DOUB Y N 20 
Y04 CAF CAJ DOUB Y N 21 
Y04 CAR CAJ SING Y N 22 
Y04 CAR CL1 SING N N 23 
Y04 OAD H1  SING N N 24 
Y04 OAB H2  SING N N 25 
Y04 CAM H3  SING N N 26 
Y04 CAI H4  SING N N 27 
Y04 CAH H5  SING N N 28 
Y04 CAL H6  SING N N 29 
Y04 CAN H7  SING N N 30 
Y04 CAN H8  SING N N 31 
Y04 NAO H9  SING N N 32 
Y04 CAJ H10 SING N N 33 
Y04 CAF H11 SING N N 34 
Y04 CAG H12 SING N N 35 
Y04 CAK H13 SING N N 36 
# 
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 
Y04 SMILES           ACDLabs              12.01 "Clc2ccccc2NC(=O)COc1ccccc1P(=O)(O)O"                                                                                    
Y04 InChI            InChI                1.03  "InChI=1S/C14H13ClNO5P/c15-10-5-1-2-6-11(10)16-14(17)9-21-12-7-3-4-8-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20)" 
Y04 InChIKey         InChI                1.03  JDDBBUHKLPKHEI-UHFFFAOYSA-N                                                                                              
Y04 SMILES_CANONICAL CACTVS               3.370 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl"                                                                                  
Y04 SMILES           CACTVS               3.370 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccccc2Cl"                                                                                  
Y04 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)Cl"                                                                                
Y04 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)COc2ccccc2P(=O)(O)O)Cl"                                                                                
# 
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 
Y04 "SYSTEMATIC NAME" ACDLabs              12.01 "(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid"            
Y04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic 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 
Y04 "Create component" 2012-02-01 RCSB 
Y04 "Initial release"  2013-07-31 RCSB 
# 
