data_51Y
# 
_chem_comp.id                                    51Y 
_chem_comp.name                                  "2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-14 
_chem_comp.pdbx_modified_date                    2015-12-31 
_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                        264.751 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     51Y 
_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        5CJ6 
_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 
51Y C7  C1  C  0 1 Y N N -27.714 3.467  -4.421 0.342  -1.383 0.215  C7  51Y 1  
51Y C6  C2  C  0 1 Y N N -26.716 2.543  -4.669 0.111  -0.028 -0.004 C6  51Y 2  
51Y C1  C3  C  0 1 Y N N -27.451 4.818  -4.422 1.631  -1.858 0.305  C1  51Y 3  
51Y C5  C4  C  0 1 N N N -24.348 2.001  -5.188 0.925  2.317  -0.378 C5  51Y 4  
51Y C4  C5  C  0 1 Y N N -25.437 2.989  -4.924 1.180  0.851  -0.140 C4  51Y 5  
51Y C3  C6  C  0 1 Y N N -25.175 4.340  -4.924 2.474  0.383  -0.057 C3  51Y 6  
51Y C2  C7  C  0 1 Y N N -26.172 5.258  -4.675 2.709  -0.978 0.169  C2  51Y 7  
51Y N8  N1  N  0 1 N N N -26.919 1.154  -4.690 -1.194 0.448  -0.089 N8  51Y 8  
51Y C9  C8  C  0 1 N N R -28.151 0.694  -4.095 -2.322 -0.476 0.053  C9  51Y 9  
51Y C10 C9  C  0 1 N N R -29.280 0.561  -5.098 -3.577 0.290  0.510  C10 51Y 10 
51Y O11 O1  O  0 1 N N N -30.315 1.408  -4.649 -4.054 -0.246 1.745  O11 51Y 11 
51Y C12 C10 C  0 1 N N N -28.927 0.913  -6.528 -3.253 1.776  0.672  C12 51Y 12 
51Y C13 C11 C  0 1 N N N -29.791 -0.852 -5.044 -4.637 0.097  -0.595 C13 51Y 13 
51Y C14 C12 C  0 1 N N N -29.105 -1.525 -3.886 -4.209 -1.210 -1.307 C14 51Y 14 
51Y C15 C13 C  0 1 N N N -27.895 -0.692 -3.547 -2.664 -1.107 -1.312 C15 51Y 15 
51Y CL1 CL1 CL 0 0 N N N -23.575 4.897  -5.236 3.808  1.480  -0.226 CL1 51Y 16 
51Y C17 C14 C  0 1 N N N -25.874 6.654  -4.685 4.051  -1.470 0.257  C17 51Y 17 
51Y N18 N2  N  0 1 N N N -25.665 7.800  -4.731 5.116  -1.859 0.326  N18 51Y 18 
51Y H1  H1  H  0 1 N N N -28.718 3.122  -4.223 -0.491 -2.062 0.319  H1  51Y 19 
51Y H2  H2  H  0 1 N N N -28.242 5.527  -4.226 1.809  -2.908 0.480  H2  51Y 20 
51Y H3  H3  H  0 1 N N N -23.869 1.721  -4.239 0.869  2.507  -1.450 H3  51Y 21 
51Y H4  H4  H  0 1 N N N -24.774 1.105  -5.663 -0.017 2.602  0.090  H4  51Y 22 
51Y H5  H5  H  0 1 N N N -23.600 2.450  -5.858 1.737  2.902  0.053  H5  51Y 23 
51Y H6  H6  H  0 1 N N N -26.908 0.856  -5.645 -1.357 1.392  -0.242 H6  51Y 24 
51Y H7  H7  H  0 1 N N N -28.460 1.363  -3.278 -2.077 -1.256 0.774  H7  51Y 25 
51Y H8  H8  H  0 1 N N N -30.538 1.189  -3.752 -4.857 0.182  2.075  H8  51Y 26 
51Y H9  H9  H  0 1 N N N -28.553 1.947  -6.570 -4.153 2.313  0.971  H9  51Y 27 
51Y H10 H10 H  0 1 N N N -28.149 0.226  -6.893 -2.486 1.900  1.436  H10 51Y 28 
51Y H11 H11 H  0 1 N N N -29.823 0.821  -7.160 -2.891 2.175  -0.276 H11 51Y 29 
51Y H12 H12 H  0 1 N N N -30.880 -0.854 -4.891 -5.628 -0.014 -0.156 H12 51Y 30 
51Y H13 H13 H  0 1 N N N -29.552 -1.376 -5.981 -4.618 0.935  -1.291 H13 51Y 31 
51Y H14 H14 H  0 1 N N N -29.784 -1.575 -3.022 -4.536 -2.083 -0.742 H14 51Y 32 
51Y H15 H15 H  0 1 N N N -28.796 -2.542 -4.169 -4.597 -1.240 -2.325 H15 51Y 33 
51Y H16 H16 H  0 1 N N N -26.996 -1.123 -4.012 -2.327 -0.463 -2.125 H16 51Y 34 
51Y H17 H17 H  0 1 N N N -27.759 -0.649 -2.456 -2.216 -2.097 -1.397 H17 51Y 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 
51Y C12 C10 SING N N 1  
51Y CL1 C3  SING N N 2  
51Y C5  C4  SING N N 3  
51Y C10 C13 SING N N 4  
51Y C10 O11 SING N N 5  
51Y C10 C9  SING N N 6  
51Y C13 C14 SING N N 7  
51Y C4  C3  DOUB Y N 8  
51Y C4  C6  SING Y N 9  
51Y C3  C2  SING Y N 10 
51Y N18 C17 TRIP N N 11 
51Y N8  C6  SING N N 12 
51Y N8  C9  SING N N 13 
51Y C17 C2  SING N N 14 
51Y C2  C1  DOUB Y N 15 
51Y C6  C7  DOUB Y N 16 
51Y C1  C7  SING Y N 17 
51Y C9  C15 SING N N 18 
51Y C14 C15 SING N N 19 
51Y C7  H1  SING N N 20 
51Y C1  H2  SING N N 21 
51Y C5  H3  SING N N 22 
51Y C5  H4  SING N N 23 
51Y C5  H5  SING N N 24 
51Y N8  H6  SING N N 25 
51Y C9  H7  SING N N 26 
51Y O11 H8  SING N N 27 
51Y C12 H9  SING N N 28 
51Y C12 H10 SING N N 29 
51Y C12 H11 SING N N 30 
51Y C13 H12 SING N N 31 
51Y C13 H13 SING N N 32 
51Y C14 H14 SING N N 33 
51Y C14 H15 SING N N 34 
51Y C15 H16 SING N N 35 
51Y C15 H17 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 
51Y SMILES           ACDLabs              12.01 "c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C"                                                                                  
51Y InChI            InChI                1.03  "InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1" 
51Y InChIKey         InChI                1.03  CXFSVKGROITHRY-TZMCWYRMSA-N                                                                                           
51Y SMILES_CANONICAL CACTVS               3.385 "Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N"                                                                             
51Y SMILES           CACTVS               3.385 "Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N"                                                                                 
51Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O"                                                                             
51Y SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)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 
51Y "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile"             
51Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-chloranyl-3-methyl-4-[[(1R,2R)-2-methyl-2-oxidanyl-cyclopentyl]amino]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
51Y "Create component" 2015-07-14 RCSB 
51Y "Initial release"  2016-01-05 RCSB 
# 
