data_N3P
# 
_chem_comp.id                                    N3P 
_chem_comp.name                                  "N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                     2007-02-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        377.716 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N3P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
N3P CAF  CAF  C  0 1 Y N N 1.471 44.743 6.902  0.350  -1.027  0.039  CAF  N3P 1  
N3P CAG  CAG  C  0 1 Y N N 1.447 45.944 6.197  -0.497 -2.034  0.494  CAG  N3P 2  
N3P CAH  CAH  C  0 1 Y N N 5.996 52.518 12.767 5.654  -10.469 0.048  CAH  N3P 3  
N3P CAI  CAI  C  0 1 Y N N 5.536 51.166 14.707 7.676  -9.208  0.444  CAI  N3P 4  
N3P CAJ  CAJ  C  0 1 Y N N 5.487 51.513 11.948 4.926  -9.281  -0.024 CAJ  N3P 5  
N3P CAK  CAK  C  0 1 Y N N 5.029 50.165 13.886 6.949  -8.020  0.372  CAK  N3P 6  
N3P CAL  CAL  C  0 1 Y N N 2.066 44.687 8.158  1.648  -1.337  -0.367 CAL  N3P 7  
N3P CAM  CAM  C  0 1 Y N N 2.021 47.087 6.747  -0.048 -3.354  0.545  CAM  N3P 8  
N3P CAN  CAN  C  0 1 Y N N 3.237 45.775 9.966  3.421  -2.990  -0.727 CAN  N3P 9  
N3P CAO  CAO  C  0 1 Y N N 3.188 48.171 8.555  1.724  -5.007  0.185  CAO  N3P 10 
N3P CAR  CAR  C  0 1 N N N 4.386 49.379 10.429 3.473  -6.701  -0.161 CAR  N3P 11 
N3P CAS  CAS  C  0 1 Y N N 6.021 52.346 14.147 7.028  -10.433 0.282  CAS  N3P 12 
N3P CAT  CAT  C  0 1 Y N N 5.002 50.331 12.503 5.586  -8.076  0.139  CAT  N3P 13 
N3P CAU  CAU  C  0 1 Y N N 3.810 46.916 10.518 3.869  -4.310  -0.676 CAU  N3P 14 
N3P CAV  CAV  C  0 1 Y N N 3.782 48.115 9.813  3.023  -5.317  -0.221 CAV  N3P 15 
N3P CAW  CAW  C  0 1 Y N N 2.639 45.829 8.710  2.117  -2.660  -0.322 CAW  N3P 16 
N3P CAX  CAX  C  0 1 Y N N 2.616 47.030 8.002  1.256  -3.684  0.140  CAX  N3P 17 
N3P NAP  NAP  N  0 1 N N N 4.497 49.350 11.757 4.847  -6.868  0.065  NAP  N3P 18 
N3P OAA  OAA  O  0 1 N N N 4.735 50.322 9.721  2.692  -7.645  -0.334 OAA  N3P 19 
N3P OAB  OAB  O  0 1 N N N 6.360 45.679 10.743 5.790  -2.757  -2.852 OAB  N3P 20 
N3P OAC  OAC  O  0 1 N N N 6.387 46.310 13.223 6.545  -2.598  -0.327 OAC  N3P 21 
N3P OAD  OAD  O  0 1 N N N 4.802 44.451 12.383 7.553  -4.390  -1.803 OAD  N3P 22 
N3P OAQ  OAQ  O  0 1 N N N 4.345 46.909 11.772 5.141  -4.593  -1.077 OAQ  N3P 23 
N3P CLA  CLA  CL 0 0 N N N 6.656 53.591 15.166 7.925  -11.899 0.371  CLA  N3P 24 
N3P PAY  PAY  P  0 1 N N N 5.523 45.825 11.955 6.209  -3.507  -1.622 PAY  N3P 25 
N3P HAF  HAF  H  0 1 N N N 1.028 43.856 6.474  -0.000 -0.000  -0.000 HAF  N3P 26 
N3P HAG  HAG  H  0 1 N N N 0.983 45.989 5.223  -1.507 -1.792  0.810  HAG  N3P 27 
N3P HAH  HAH  H  0 1 N N N 6.372 53.432 12.330 5.136  -11.417 -0.080 HAH  N3P 28 
N3P HAI  HAI  H  0 1 N N N 5.554 51.029 15.778 8.746  -9.165  0.627  HAI  N3P 29 
N3P HAJ  HAJ  H  0 1 N N N 5.468 51.651 10.877 3.856  -9.321  -0.207 HAJ  N3P 30 
N3P HAK  HAK  H  0 1 N N N 4.653 49.252 14.324 7.463  -7.071  0.500  HAK  N3P 31 
N3P HAL  HAL  H  0 1 N N N 2.083 43.756 8.706  2.293  -0.534  -0.718 HAL  N3P 32 
N3P HAM  HAM  H  0 1 N N N 2.004 48.017 6.199  -0.727 -4.125  0.904  HAM  N3P 33 
N3P HAN  HAN  H  0 1 N N N 3.256 44.844 10.514 4.095  -2.214  -1.085 HAN  N3P 34 
N3P HAO  HAO  H  0 1 N N N 3.171 49.102 8.008  1.070  -5.802  0.539  HAO  N3P 35 
N3P HNAP HNAP H  0 0 N N N 4.177 48.529 12.229 5.382  -6.013  0.193  HNAP N3P 36 
N3P HOAC HOAC H  0 0 N N N 7.297 46.406 12.969 7.141  -1.826  -0.431 HOAC N3P 37 
N3P HOAD HOAD H  0 0 N N N 4.660 43.914 11.612 8.337  -3.979  -2.225 HOAD N3P 38 
# 
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 
N3P CAF CAG  SING Y N 1  
N3P CAF CAL  DOUB Y N 2  
N3P CAF HAF  SING N N 3  
N3P CAG CAM  DOUB Y N 4  
N3P CAG HAG  SING N N 5  
N3P CAH CAJ  SING Y N 6  
N3P CAH CAS  DOUB Y N 7  
N3P CAH HAH  SING N N 8  
N3P CAI CAK  DOUB Y N 9  
N3P CAI CAS  SING Y N 10 
N3P CAI HAI  SING N N 11 
N3P CAJ CAT  DOUB Y N 12 
N3P CAJ HAJ  SING N N 13 
N3P CAK CAT  SING Y N 14 
N3P CAK HAK  SING N N 15 
N3P CAL CAW  SING Y N 16 
N3P CAL HAL  SING N N 17 
N3P CAM CAX  SING Y N 18 
N3P CAM HAM  SING N N 19 
N3P CAN CAW  DOUB Y N 20 
N3P CAN CAU  SING Y N 21 
N3P CAN HAN  SING N N 22 
N3P CAO CAX  DOUB Y N 23 
N3P CAO CAV  SING Y N 24 
N3P CAO HAO  SING N N 25 
N3P CAR OAA  DOUB N N 26 
N3P CAR CAV  SING N N 27 
N3P CAR NAP  SING N N 28 
N3P CAS CLA  SING N N 29 
N3P CAT NAP  SING N N 30 
N3P CAU CAV  DOUB Y N 31 
N3P CAU OAQ  SING N N 32 
N3P CAW CAX  SING Y N 33 
N3P NAP HNAP SING N N 34 
N3P OAB PAY  DOUB N N 35 
N3P OAC PAY  SING N N 36 
N3P OAC HOAC SING N N 37 
N3P OAD PAY  SING N N 38 
N3P OAD HOAD SING N N 39 
N3P OAQ PAY  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 
N3P SMILES           ACDLabs              10.04 "Clc3ccc(NC(=O)c2cc1ccccc1cc2OP(=O)(O)O)cc3"                                                                                      
N3P SMILES_CANONICAL CACTVS               3.341 "O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3"                                                                                    
N3P SMILES           CACTVS               3.341 "O[P](O)(=O)Oc1cc2ccccc2cc1C(=O)Nc3ccc(Cl)cc3"                                                                                    
N3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O"                                                                                  
N3P SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(c(cc2c1)C(=O)Nc3ccc(cc3)Cl)OP(=O)(O)O"                                                                                  
N3P InChI            InChI                1.03  "InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)" 
N3P InChIKey         InChI                1.03  RQAQWBFHPMSXKR-UHFFFAOYSA-N                                                                                                       
# 
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 
N3P "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl dihydrogen phosphate"   
N3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N3P "Create component"  2007-02-22 RCSB 
N3P "Modify descriptor" 2011-06-04 RCSB 
# 
