data_2C5 # _chem_comp.id 2C5 _chem_comp.name "2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H17 Cl2 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 474.341 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NI1 _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 2C5 O2 O2 O 0 1 N N N 50.378 48.904 -1.238 -0.724 0.705 0.195 O2 2C5 1 2C5 C38 C38 C 0 1 N N R 50.846 47.604 -0.841 -1.909 0.503 0.966 C38 2C5 2 2C5 C40 C40 C 0 1 Y N N 52.108 47.761 0.052 -2.999 -0.044 0.080 C40 2C5 3 2C5 C43 C43 C 0 1 Y N N 52.070 47.492 1.460 -3.907 -0.956 0.588 C43 2C5 4 2C5 C44 C44 C 0 1 Y N N 53.230 47.662 2.276 -4.906 -1.461 -0.218 C44 2C5 5 2C5 C45 C45 C 0 1 Y N N 54.434 48.101 1.683 -5.000 -1.049 -1.549 C45 2C5 6 2C5 C46 C46 C 0 1 Y N N 54.487 48.362 0.307 -4.081 -0.128 -2.055 C46 2C5 7 2C5 C47 C47 C 0 1 Y N N 53.344 48.198 -0.492 -3.089 0.372 -1.236 C47 2C5 8 2C5 C52 C52 C 0 1 Y N N 54.603 52.026 1.797 0.778 -4.302 0.352 C52 2C5 9 2C5 C53 C53 C 0 1 Y N N 54.753 51.797 0.412 2.063 -4.009 0.777 C53 2C5 10 2C5 CL1 CL1 CL 0 0 N N N 56.319 51.440 -0.215 3.030 -5.239 1.527 CL1 2C5 11 2C5 C65 C65 C 0 1 N N N 55.609 48.300 2.466 -6.035 -1.569 -2.391 C65 2C5 12 2C5 C7 C7 C 0 1 Y N N 53.644 51.849 -0.471 2.578 -2.739 0.599 C7 2C5 13 2C5 N1 N1 N 0 1 N N N 56.554 48.514 3.097 -6.856 -1.982 -3.059 N1 2C5 14 2C5 C2 C2 C 0 1 Y N N 53.315 52.315 2.296 0.003 -3.326 -0.246 C2 2C5 15 2C5 C3 C3 C 0 1 Y N N 52.352 52.141 0.030 1.798 -1.751 0.001 C3 2C5 16 2C5 C4 C4 C 0 1 Y N N 52.202 52.370 1.415 0.506 -2.053 -0.423 C4 2C5 17 2C5 C1 C1 C 0 1 N N N 50.105 49.944 -0.277 0.382 0.523 1.081 C1 2C5 18 2C5 N3 N3 N 0 1 Y N N 51.723 45.405 -3.943 -3.272 3.305 2.849 N3 2C5 19 2C5 C10 C10 C 0 1 Y N N 52.048 46.074 -2.682 -3.097 1.988 2.666 C10 2C5 20 2C5 C12 C12 C 0 1 Y N N 50.983 46.749 -2.160 -2.354 1.817 1.556 C12 2C5 21 2C5 N4 N4 N 0 1 Y N N 49.921 46.470 -3.174 -2.073 3.066 1.071 N4 2C5 22 2C5 C5 C5 C 0 1 Y N N 50.444 45.693 -4.133 -2.662 3.957 1.897 C5 2C5 23 2C5 C15 C15 C 0 1 N N N 48.525 46.928 -3.152 -1.286 3.377 -0.124 C15 2C5 24 2C5 N2 N2 N 0 1 Y N N 49.119 51.410 -1.896 2.146 1.941 0.164 N2 2C5 25 2C5 C11 C11 C 0 1 Y N N 50.157 51.234 -1.037 1.670 0.723 0.326 C11 2C5 26 2C5 C13 C13 C 0 1 Y N N 51.178 52.213 -0.902 2.344 -0.384 -0.188 C13 2C5 27 2C5 C14 C14 C 0 1 Y N N 51.064 53.374 -1.700 3.534 -0.189 -0.890 C14 2C5 28 2C5 C17 C17 C 0 1 Y N N 49.988 53.541 -2.606 4.005 1.119 -1.040 C17 2C5 29 2C5 C6 C6 C 0 1 Y N N 49.009 52.521 -2.667 3.269 2.172 -0.488 C6 2C5 30 2C5 C9 C9 C 0 1 N N N 49.906 54.734 -3.413 5.223 1.376 -1.747 C9 2C5 31 2C5 N5 N5 N 0 1 N N N 49.826 55.658 -4.099 6.190 1.580 -2.309 N5 2C5 32 2C5 CL2 CL2 CL 0 0 N N N 47.638 52.646 -3.729 3.839 3.802 -0.664 CL2 2C5 33 2C5 HC38 HC38 H 0 0 N N N 50.145 47.038 -0.184 -1.705 -0.205 1.769 HC38 2C5 34 2C5 HC43 HC43 H 0 0 N N N 51.131 47.148 1.924 -3.833 -1.273 1.618 HC43 2C5 35 2C5 HC44 HC44 H 0 0 N N N 53.196 47.455 3.359 -5.614 -2.173 0.180 HC44 2C5 36 2C5 HC46 HC46 H 0 0 N N N 55.433 48.698 -0.149 -4.148 0.195 -3.083 HC46 2C5 37 2C5 HC47 HC47 H 0 0 N N N 53.419 48.417 -1.570 -2.378 1.085 -1.626 HC47 2C5 38 2C5 HC52 HC52 H 0 0 N N N 55.473 51.980 2.474 0.381 -5.297 0.489 HC52 2C5 39 2C5 HC7 HC7 H 0 1 N N N 53.787 51.662 -1.549 3.580 -2.511 0.930 HC7 2C5 40 2C5 HC2 HC2 H 0 1 N N N 53.178 52.498 3.375 -0.999 -3.560 -0.575 HC2 2C5 41 2C5 HC4 HC4 H 0 1 N N N 51.199 52.596 1.815 -0.101 -1.291 -0.890 HC4 2C5 42 2C5 HC11 1HC1 H 0 0 N N N 50.784 49.921 0.607 0.320 1.248 1.893 HC11 2C5 43 2C5 HC12 2HC1 H 0 0 N N N 49.151 49.795 0.281 0.355 -0.486 1.494 HC12 2C5 44 2C5 HC10 HC10 H 0 0 N N N 53.022 46.070 -2.164 -3.486 1.202 3.297 HC10 2C5 45 2C5 HC5 HC5 H 0 1 N N N 49.873 45.324 -5.001 -2.632 5.031 1.789 HC5 2C5 46 2C5 H151 1H15 H 0 0 N N N 48.568 48.038 -3.051 -0.237 3.489 0.150 H151 2C5 47 2C5 H152 2H15 H 0 0 N N N 47.733 46.720 -3.908 -1.388 2.568 -0.848 H152 2C5 48 2C5 H153 3H15 H 0 0 N N N 48.109 46.595 -2.173 -1.646 4.307 -0.565 H153 2C5 49 2C5 HC14 HC14 H 0 0 N N N 51.829 54.164 -1.614 4.078 -1.026 -1.304 HC14 2C5 50 # 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 2C5 O2 C38 SING N N 1 2C5 O2 C1 SING N N 2 2C5 C38 C40 SING N N 3 2C5 C38 C12 SING N N 4 2C5 C38 HC38 SING N N 5 2C5 C40 C43 DOUB Y N 6 2C5 C40 C47 SING Y N 7 2C5 C43 C44 SING Y N 8 2C5 C43 HC43 SING N N 9 2C5 C44 C45 DOUB Y N 10 2C5 C44 HC44 SING N N 11 2C5 C45 C46 SING Y N 12 2C5 C45 C65 SING N N 13 2C5 C46 C47 DOUB Y N 14 2C5 C46 HC46 SING N N 15 2C5 C47 HC47 SING N N 16 2C5 C52 C53 DOUB Y N 17 2C5 C52 C2 SING Y N 18 2C5 C52 HC52 SING N N 19 2C5 C53 CL1 SING N N 20 2C5 C53 C7 SING Y N 21 2C5 C65 N1 TRIP N N 22 2C5 C7 C3 DOUB Y N 23 2C5 C7 HC7 SING N N 24 2C5 C2 C4 DOUB Y N 25 2C5 C2 HC2 SING N N 26 2C5 C3 C4 SING Y N 27 2C5 C3 C13 SING Y N 28 2C5 C4 HC4 SING N N 29 2C5 C1 C11 SING N N 30 2C5 C1 HC11 SING N N 31 2C5 C1 HC12 SING N N 32 2C5 N3 C10 SING Y N 33 2C5 N3 C5 DOUB Y N 34 2C5 C10 C12 DOUB Y N 35 2C5 C10 HC10 SING N N 36 2C5 C12 N4 SING Y N 37 2C5 N4 C5 SING Y N 38 2C5 N4 C15 SING N N 39 2C5 C5 HC5 SING N N 40 2C5 C15 H151 SING N N 41 2C5 C15 H152 SING N N 42 2C5 C15 H153 SING N N 43 2C5 N2 C11 DOUB Y N 44 2C5 N2 C6 SING Y N 45 2C5 C11 C13 SING Y N 46 2C5 C13 C14 DOUB Y N 47 2C5 C14 C17 SING Y N 48 2C5 C14 HC14 SING N N 49 2C5 C17 C6 DOUB Y N 50 2C5 C17 C9 SING N N 51 2C5 C6 CL2 SING N N 52 2C5 C9 N5 TRIP N N 53 # 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 2C5 SMILES ACDLabs 10.04 "Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3C)c4ccc(C#N)cc4" 2C5 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N" 2C5 SMILES CACTVS 3.341 "Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N" 2C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl" 2C5 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl" 2C5 InChI InChI 1.03 "InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1" 2C5 InChIKey InChI 1.03 JVWHVGIRXILXMU-XMMPIXPASA-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 2C5 "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile" 2C5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-5-(3-chlorophenyl)-6-[[(R)-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2C5 "Create component" 2003-01-16 RCSB 2C5 "Modify aromatic_flag" 2011-06-04 RCSB 2C5 "Modify descriptor" 2011-06-04 RCSB #