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 #