data_YNL
# 
_chem_comp.id                                    YNL 
_chem_comp.name                                  "(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 Cl F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-13 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        331.772 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YNL 
_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        8G4O 
_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 
YNL C10  C1  C  0 1 N N N 131.013 131.875 137.546 0.489  0.838  -0.942 C10  YNL 1  
YNL C11  C2  C  0 1 N N N 128.313 131.547 138.787 -2.425 0.873  -1.449 C11  YNL 2  
YNL C07  C3  C  0 1 Y N N 130.379 131.174 139.922 -1.225 -0.911 -0.351 C07  YNL 3  
YNL C08  C4  C  0 1 Y N N 131.309 131.654 138.994 0.099  -0.528 -0.557 C08  YNL 4  
YNL C09  C5  C  0 1 N N N 128.424 129.563 140.145 -3.382 -0.142 0.500  C09  YNL 5  
YNL C12  C6  C  0 1 N N N 128.874 132.819 138.227 -1.346 1.102  -2.473 C12  YNL 6  
YNL C13  C7  C  0 1 Y N N 130.797 131.067 141.248 -1.508 -2.230 0.010  C13  YNL 7  
YNL C14  C8  C  0 1 N N N 129.372 128.361 140.192 -3.162 0.888  1.609  C14  YNL 8  
YNL C15  C9  C  0 1 Y N N 132.576 132.030 139.408 1.122  -1.475 -0.394 C15  YNL 9  
YNL C16  C10 C  0 1 Y N N 131.994 131.595 136.425 1.699  1.409  -0.308 C16  YNL 10 
YNL C17  C11 C  0 1 Y N N 132.059 131.429 141.648 -0.494 -3.149 0.164  C17  YNL 11 
YNL C18  C12 C  0 1 Y N N 132.960 131.917 140.724 0.824  -2.771 -0.037 C18  YNL 12 
YNL C19  C13 C  0 1 Y N N 132.899 130.538 136.393 1.719  1.659  1.067  C19  YNL 13 
YNL C20  C14 C  0 1 Y N N 132.000 132.503 135.369 2.825  1.694  -1.079 C20  YNL 14 
YNL C21  C15 C  0 1 Y N N 133.771 130.382 135.322 2.853  2.192  1.651  C21  YNL 15 
YNL C22  C16 C  0 1 Y N N 132.870 132.338 134.297 3.950  2.226  -0.482 C22  YNL 16 
YNL C23  C17 C  0 1 Y N N 133.760 131.275 134.265 3.963  2.477  0.878  C23  YNL 17 
YNL F02  F1  F  0 1 N N N 132.946 129.642 137.386 0.634  1.382  1.822  F02  YNL 18 
YNL N04  N1  N  0 1 N N N 129.049 130.778 139.593 -2.298 -0.042 -0.481 N04  YNL 19 
YNL N05  N2  N  0 1 N N N 129.921 132.441 137.287 -0.140 1.571  -1.792 N05  YNL 20 
YNL N06  N3  N  0 1 N N N 129.752 127.981 141.572 -4.180 0.710  2.653  N06  YNL 21 
YNL O03  O1  O  0 1 N N N 127.169 131.279 138.468 -3.431 1.548  -1.496 O03  YNL 22 
YNL CL01 CL1 CL 0 0 N N N 134.618 132.406 141.200 2.100  -3.931 0.161  CL01 YNL 23 
YNL H091 H1  H  0 0 N N N 128.084 129.780 141.168 -3.391 -1.143 0.930  H091 YNL 24 
YNL H092 H2  H  0 0 N N N 127.558 129.301 139.519 -4.335 0.052  0.009  H092 YNL 25 
YNL H122 H3  H  0 0 N N N 129.295 133.435 139.035 -1.126 0.166  -2.987 H122 YNL 26 
YNL H121 H4  H  0 0 N N N 128.086 133.384 137.708 -1.681 1.845  -3.196 H121 YNL 27 
YNL H131 H5  H  0 0 N N N 130.105 130.687 141.985 -2.532 -2.532 0.169  H131 YNL 28 
YNL H142 H6  H  0 0 N N N 128.875 127.503 139.716 -2.171 0.751  2.042  H142 YNL 29 
YNL H141 H7  H  0 0 N N N 130.285 128.612 139.633 -3.240 1.893  1.193  H141 YNL 30 
YNL H151 H8  H  0 0 N N N 133.276 132.419 138.684 2.150  -1.184 -0.550 H151 YNL 31 
YNL H171 H9  H  0 0 N N N 132.346 131.332 142.685 -0.726 -4.166 0.445  H171 YNL 32 
YNL H201 H10 H  0 0 N N N 131.322 133.344 135.383 2.818  1.499  -2.141 H201 YNL 33 
YNL H211 H11 H  0 0 N N N 134.465 129.555 135.315 2.871  2.387  2.714  H211 YNL 34 
YNL H221 H12 H  0 0 N N N 132.852 133.045 133.481 4.823  2.447  -1.079 H221 YNL 35 
YNL H231 H13 H  0 0 N N N 134.433 131.146 133.430 4.846  2.894  1.339  H231 YNL 36 
YNL H062 H14 H  0 0 N N N 130.369 127.194 141.544 -4.056 1.379  3.398  H062 YNL 37 
YNL H1   H15 H  0 1 N N N 130.213 128.750 142.014 -5.110 0.769  2.265  H1   YNL 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 
YNL C23 C22  DOUB Y N 1  
YNL C23 C21  SING Y N 2  
YNL C22 C20  SING Y N 3  
YNL C21 C19  DOUB Y N 4  
YNL C20 C16  DOUB Y N 5  
YNL C19 C16  SING Y N 6  
YNL C19 F02  SING N N 7  
YNL C16 C10  SING N N 8  
YNL N05 C10  DOUB N N 9  
YNL N05 C12  SING N N 10 
YNL C10 C08  SING N N 11 
YNL C12 C11  SING N N 12 
YNL O03 C11  DOUB N N 13 
YNL C11 N04  SING N N 14 
YNL C08 C15  DOUB Y N 15 
YNL C08 C07  SING Y N 16 
YNL C15 C18  SING Y N 17 
YNL N04 C07  SING N N 18 
YNL N04 C09  SING N N 19 
YNL C07 C13  DOUB Y N 20 
YNL C09 C14  SING N N 21 
YNL C14 N06  SING N N 22 
YNL C18 CL01 SING N N 23 
YNL C18 C17  DOUB Y N 24 
YNL C13 C17  SING Y N 25 
YNL C09 H091 SING N N 26 
YNL C09 H092 SING N N 27 
YNL C12 H122 SING N N 28 
YNL C12 H121 SING N N 29 
YNL C13 H131 SING N N 30 
YNL C14 H142 SING N N 31 
YNL C14 H141 SING N N 32 
YNL C15 H151 SING N N 33 
YNL C17 H171 SING N N 34 
YNL C20 H201 SING N N 35 
YNL C21 H211 SING N N 36 
YNL C22 H221 SING N N 37 
YNL C23 H231 SING N N 38 
YNL N06 H062 SING N N 39 
YNL N06 H1   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 
YNL SMILES           ACDLabs              12.01 "Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21"                                                                          
YNL InChI            InChI                1.06  "InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2" 
YNL InChIKey         InChI                1.06  MVAUDJDXZPBWOW-UHFFFAOYSA-N                                                                                       
YNL SMILES_CANONICAL CACTVS               3.385 "NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13"                                                                          
YNL SMILES           CACTVS               3.385 "NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13"                                                                          
YNL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F"                                                                      
YNL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F"                                                                      
# 
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 
YNL "SYSTEMATIC NAME" ACDLabs              12.01 "(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one" 
YNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-azanylethyl)-7-chloranyl-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-2-one"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YNL "Create component" 2023-02-13 RCSB 
YNL "Initial release"  2023-09-20 RCSB 
# 
