data_6NY
# 
_chem_comp.id                                    6NY 
_chem_comp.name                                  "3-{2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy}-N,N-dimethylbenzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-12 
_chem_comp.pdbx_modified_date                    2017-04-28 
_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                        316.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6NY 
_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        5JM5 
_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 
6NY O01  O1  O 0 1 N N N 4.634  -25.649 38.452 3.030  1.237  1.538  O01  6NY 1  
6NY C02  C1  C 0 1 N N N 5.440  -25.474 37.559 3.483  0.458  0.723  C02  6NY 2  
6NY N03  N1  N 0 1 N N N 6.302  -26.539 37.152 4.817  0.293  0.616  N03  6NY 3  
6NY C04  C2  C 0 1 N N N 7.264  -26.358 36.075 5.359  -0.720 -0.292 C04  6NY 4  
6NY C05  C3  C 0 1 N N N 6.168  -27.772 37.866 5.723  1.127  1.408  C05  6NY 5  
6NY C06  C4  C 0 1 Y N N 5.486  -24.086 36.791 2.571  -0.315 -0.147 C06  6NY 6  
6NY C07  C5  C 0 1 Y N N 4.193  -23.679 36.283 1.314  -0.697 0.321  C07  6NY 7  
6NY C08  C6  C 0 1 Y N N 4.044  -22.513 35.578 0.465  -1.421 -0.500 C08  6NY 8  
6NY O09  O2  O 0 1 N N N 2.702  -22.192 35.103 -0.761 -1.796 -0.048 O09  6NY 9  
6NY C10  C7  C 0 1 Y N N 2.056  -23.178 34.373 -1.735 -0.849 0.015  C10  6NY 10 
6NY C11  C8  C 0 1 Y N N 2.696  -24.192 33.651 -1.456 0.459  -0.342 C11  6NY 11 
6NY C12  C9  C 0 1 Y N N 1.945  -25.130 32.910 -2.448 1.421  -0.277 C12  6NY 12 
6NY C13  C10 C 0 1 N N S 2.539  -26.316 32.099 -2.141 2.844  -0.667 C13  6NY 13 
6NY O14  O3  O 0 1 N N N 2.595  -25.920 30.701 -3.287 3.422  -1.296 O14  6NY 14 
6NY C15  C11 C 0 1 N N N 3.928  -26.786 32.590 -1.784 3.650  0.583  C15  6NY 15 
6NY C16  C12 C 0 1 Y N N 0.560  -25.030 32.885 -3.719 1.080  0.144  C16  6NY 16 
6NY C17  C13 C 0 1 Y N N -0.086 -24.026 33.584 -4.006 -0.224 0.504  C17  6NY 17 
6NY C18  C14 C 0 1 Y N N 0.641  -23.100 34.305 -3.018 -1.195 0.435  C18  6NY 18 
6NY N19  N2  N 0 1 N N N -0.024 -22.044 35.046 -3.306 -2.515 0.798  N19  6NY 19 
6NY O20  O4  O 0 1 N N N 0.503  -21.736 36.304 -4.607 -2.862 1.236  O20  6NY 20 
6NY C21  C15 C 0 1 Y N N 5.123  -21.718 35.362 0.865  -1.763 -1.785 C21  6NY 21 
6NY C22  C16 C 0 1 Y N N 6.440  -22.119 35.885 2.111  -1.384 -2.250 C22  6NY 22 
6NY C23  C17 C 0 1 Y N N 6.589  -23.296 36.582 2.962  -0.658 -1.443 C23  6NY 23 
6NY H041 H1  H 0 0 N N N 7.823  -27.293 35.921 5.518  -0.278 -1.276 H041 6NY 24 
6NY H042 H2  H 0 0 N N N 6.732  -26.093 35.149 6.308  -1.087 0.098  H042 6NY 25 
6NY H043 H3  H 0 0 N N N 7.963  -25.551 36.340 4.655  -1.548 -0.375 H043 6NY 26 
6NY H051 H4  H 0 0 N N N 5.382  -27.671 38.629 5.142  1.817  2.020  H051 6NY 27 
6NY H053 H5  H 0 0 N N N 5.896  -28.574 37.164 6.330  0.492  2.054  H053 6NY 28 
6NY H052 H6  H 0 0 N N N 7.123  -28.019 38.353 6.373  1.693  0.741  H052 6NY 29 
6NY H071 H7  H 0 0 N N N 3.331  -24.305 36.463 1.004  -0.431 1.321  H071 6NY 30 
6NY H111 H8  H 0 0 N N N 3.774  -24.257 33.661 -0.463 0.729  -0.672 H111 6NY 31 
6NY H131 H9  H 0 0 N N N 1.846  -27.165 32.199 -1.301 2.858  -1.361 H131 6NY 32 
6NY H141 H10 H 0 0 N N N 1.734  -25.635 30.417 -4.075 3.444  -0.736 H141 6NY 33 
6NY H151 H11 H 0 0 N N N 3.863  -27.080 33.648 -0.911 3.209  1.063  H151 6NY 34 
6NY H152 H12 H 0 0 N N N 4.257  -27.647 31.989 -1.563 4.679  0.301  H152 6NY 35 
6NY H153 H13 H 0 0 N N N 4.652  -25.965 32.482 -2.625 3.636  1.277  H153 6NY 36 
6NY H161 H14 H 0 0 N N N -0.018 -25.742 32.315 -4.491 1.835  0.194  H161 6NY 37 
6NY H171 H15 H 0 0 N N N -1.164 -23.966 33.566 -5.000 -0.487 0.833  H171 6NY 38 
6NY H191 H16 H 0 0 N N N 0.012  -21.214 34.490 -2.614 -3.193 0.749  H191 6NY 39 
6NY H201 H17 H 0 0 N N N -0.005 -21.036 36.698 -4.710 -3.796 1.465  H201 6NY 40 
6NY H211 H18 H 0 0 N N N 5.016  -20.796 34.809 0.201  -2.327 -2.423 H211 6NY 41 
6NY H221 H19 H 0 0 N N N 7.297  -21.483 35.720 2.416  -1.652 -3.251 H221 6NY 42 
6NY H231 H20 H 0 0 N N N 7.557  -23.593 36.958 3.934  -0.364 -1.809 H231 6NY 43 
# 
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 
6NY O14 C13  SING N N 1  
6NY C13 C15  SING N N 2  
6NY C13 C12  SING N N 3  
6NY C16 C12  DOUB Y N 4  
6NY C16 C17  SING Y N 5  
6NY C12 C11  SING Y N 6  
6NY C17 C18  DOUB Y N 7  
6NY C11 C10  DOUB Y N 8  
6NY C18 C10  SING Y N 9  
6NY C18 N19  SING N N 10 
6NY C10 O09  SING N N 11 
6NY N19 O20  SING N N 12 
6NY O09 C08  SING N N 13 
6NY C21 C08  DOUB Y N 14 
6NY C21 C22  SING Y N 15 
6NY C08 C07  SING Y N 16 
6NY C22 C23  DOUB Y N 17 
6NY C04 N03  SING N N 18 
6NY C07 C06  DOUB Y N 19 
6NY C23 C06  SING Y N 20 
6NY C06 C02  SING N N 21 
6NY N03 C02  SING N N 22 
6NY N03 C05  SING N N 23 
6NY C02 O01  DOUB N N 24 
6NY C04 H041 SING N N 25 
6NY C04 H042 SING N N 26 
6NY C04 H043 SING N N 27 
6NY C05 H051 SING N N 28 
6NY C05 H053 SING N N 29 
6NY C05 H052 SING N N 30 
6NY C07 H071 SING N N 31 
6NY C11 H111 SING N N 32 
6NY C13 H131 SING N N 33 
6NY O14 H141 SING N N 34 
6NY C15 H151 SING N N 35 
6NY C15 H152 SING N N 36 
6NY C15 H153 SING N N 37 
6NY C16 H161 SING N N 38 
6NY C17 H171 SING N N 39 
6NY N19 H191 SING N N 40 
6NY O20 H201 SING N N 41 
6NY C21 H211 SING N N 42 
6NY C22 H221 SING N N 43 
6NY C23 H231 SING N N 44 
# 
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 
6NY SMILES           ACDLabs              12.01 "O=C(N(C)C)c2cc(Oc1cc(C(C)O)ccc1NO)ccc2"                                                                                  
6NY InChI            InChI                1.03  "InChI=1S/C17H20N2O4/c1-11(20)12-7-8-15(18-22)16(10-12)23-14-6-4-5-13(9-14)17(21)19(2)3/h4-11,18,20,22H,1-3H3/t11-/m0/s1" 
6NY InChIKey         InChI                1.03  YIOUWEBZKIOOOI-NSHDSACASA-N                                                                                               
6NY SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)c1ccc(NO)c(Oc2cccc(c2)C(=O)N(C)C)c1"                                                                            
6NY SMILES           CACTVS               3.385 "C[CH](O)c1ccc(NO)c(Oc2cccc(c2)C(=O)N(C)C)c1"                                                                             
6NY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)NO)O"                                                                           
6NY SMILES           "OpenEye OEToolkits" 2.0.4 "CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)NO)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 
6NY "SYSTEMATIC NAME" ACDLabs              12.01 "3-{2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy}-N,N-dimethylbenzamide"            
6NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N},~{N}-dimethyl-3-[2-(oxidanylamino)-5-[(1~{S})-1-oxidanylethyl]phenoxy]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6NY "Create component" 2016-05-12 RCSB 
6NY "Initial release"  2017-05-03 RCSB 
# 
