data_6XP # _chem_comp.id 6XP _chem_comp.name "(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-31 _chem_comp.pdbx_modified_date 2014-09-05 _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 359.807 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XP _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 3ZZE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6XP C50 C50 C 0 1 N N N 19.713 7.121 8.255 -1.791 2.128 0.954 C50 6XP 1 6XP C2 C2 C 0 1 Y N N 16.929 8.104 7.877 -3.957 -0.629 1.484 C2 6XP 2 6XP C6 C6 C 0 1 Y N N 17.531 8.405 5.487 -4.096 0.777 -0.451 C6 6XP 3 6XP C3 C3 C 0 1 Y N N 15.525 8.110 7.512 -5.287 -0.970 1.335 C3 6XP 4 6XP C5 C5 C 0 1 Y N N 16.148 8.412 5.122 -5.426 0.439 -0.605 C5 6XP 5 6XP C19 C19 C 0 1 N N N 19.956 9.588 7.830 -1.144 0.206 -0.474 C19 6XP 6 6XP C24 C24 C 0 1 N N N 21.143 14.809 1.327 4.451 1.421 2.651 C24 6XP 7 6XP C20 C20 C 0 1 N N S 19.456 8.253 7.243 -1.911 0.615 0.757 C20 6XP 8 6XP N13 N13 N 0 1 N N N 20.909 13.636 4.129 3.072 1.972 -0.033 N13 6XP 9 6XP N17 N17 N 0 1 N N N 20.121 10.408 5.588 0.876 0.069 -1.667 N17 6XP 10 6XP N18 N18 N 0 1 N N N 20.373 10.583 6.972 0.181 0.440 -0.551 N18 6XP 11 6XP O16 O16 O 0 1 N N N 20.830 13.116 6.396 2.102 2.817 -1.919 O16 6XP 12 6XP O21 O21 O 0 1 N N N 19.971 9.773 9.051 -1.720 -0.333 -1.395 O21 6XP 13 6XP O22 O22 O 0 1 N N N 13.835 8.271 5.794 -7.335 -0.771 0.140 O22 6XP 14 6XP CL2 CL2 CL 0 0 N N N 19.681 8.915 2.514 2.520 -2.847 -1.116 CL2 6XP 15 6XP C1 C1 C 0 1 Y N N 17.961 8.251 6.859 -3.362 0.244 0.592 C1 6XP 16 6XP C4 C4 C 0 1 Y N N 15.155 8.265 6.133 -6.026 -0.437 0.289 C4 6XP 17 6XP C8 C8 C 0 1 Y N N 20.525 12.429 0.613 4.132 -0.977 2.024 C8 6XP 18 6XP C7 C7 C 0 1 Y N N 20.174 11.011 0.930 3.689 -1.964 1.163 C7 6XP 19 6XP C11 C11 C 0 1 Y N N 20.347 11.496 3.359 2.910 -0.284 -0.351 C11 6XP 20 6XP C9 C9 C 0 1 Y N N 20.786 13.376 1.600 3.966 0.354 1.704 C9 6XP 21 6XP C15 C15 C 0 1 N N R 20.361 11.434 4.702 2.298 0.417 -1.542 C15 6XP 22 6XP C10 C10 C 0 1 Y N N 20.088 10.564 2.235 3.077 -1.614 -0.029 C10 6XP 23 6XP C12 C12 C 0 1 Y N N 20.703 12.923 3.070 3.350 0.715 0.507 C12 6XP 24 6XP C14 C14 C 0 1 N N N 20.723 12.808 5.202 2.459 1.888 -1.225 C14 6XP 25 6XP H501 H501 H 0 0 N N N 19.357 6.168 7.838 -0.741 2.396 1.074 H501 6XP 26 6XP H502 H502 H 0 0 N N N 20.791 7.051 8.461 -2.200 2.641 0.084 H502 6XP 27 6XP H503 H503 H 0 0 N N N 19.175 7.336 9.190 -2.345 2.424 1.845 H503 6XP 28 6XP H20 H20 H 0 1 N N N 20.041 8.039 6.336 -1.502 0.102 1.628 H20 6XP 29 6XP H2 H2 H 0 1 N N N 17.212 7.990 8.913 -3.383 -1.040 2.301 H2 6XP 30 6XP H3 H3 H 0 1 N N N 14.765 7.999 8.271 -5.752 -1.652 2.032 H3 6XP 31 6XP H6 H6 H 0 1 N N N 18.277 8.518 4.714 -3.629 1.459 -1.147 H6 6XP 32 6XP H5 H5 H 0 1 N N N 15.859 8.528 4.088 -5.999 0.855 -1.420 H5 6XP 33 6XP H18 H18 H 0 1 N N N 20.837 11.400 7.314 0.641 0.872 0.185 H18 6XP 34 6XP H241 H241 H 0 0 N N N 20.225 15.414 1.282 5.483 1.679 2.410 H241 6XP 35 6XP H242 H242 H 0 0 N N N 21.791 15.185 2.133 3.823 2.306 2.554 H242 6XP 36 6XP H243 H243 H 0 0 N N N 21.675 14.878 0.367 4.400 1.049 3.675 H243 6XP 37 6XP H13 H13 H 0 1 N N N 21.156 14.605 4.158 3.291 2.809 0.405 H13 6XP 38 6XP H17 H17 H 0 1 N N N 20.680 9.634 5.290 0.759 -0.915 -1.856 H17 6XP 39 6XP H22 H22 H 0 1 N N N 13.749 8.381 4.854 -7.946 -0.187 0.608 H22 6XP 40 6XP H8 H8 H 0 1 N N N 20.578 12.731 -0.423 4.609 -1.251 2.953 H8 6XP 41 6XP H7 H7 H 0 1 N N N 19.983 10.321 0.122 3.822 -3.005 1.418 H7 6XP 42 6XP H15 H15 H 0 1 N N N 19.295 11.705 4.726 2.835 0.159 -2.454 H15 6XP 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 6XP C50 C20 SING N N 1 6XP C2 C3 SING Y N 2 6XP C2 C1 DOUB Y N 3 6XP C6 C5 DOUB Y N 4 6XP C6 C1 SING Y N 5 6XP C3 C4 DOUB Y N 6 6XP C5 C4 SING Y N 7 6XP C19 C20 SING N N 8 6XP C19 N18 SING N N 9 6XP C19 O21 DOUB N N 10 6XP C24 C9 SING N N 11 6XP C20 C1 SING N N 12 6XP N13 C12 SING N N 13 6XP N13 C14 SING N N 14 6XP N17 N18 SING N N 15 6XP N17 C15 SING N N 16 6XP O16 C14 DOUB N N 17 6XP O22 C4 SING N N 18 6XP CL2 C10 SING N N 19 6XP C8 C7 SING Y N 20 6XP C8 C9 DOUB Y N 21 6XP C7 C10 DOUB Y N 22 6XP C11 C15 SING N N 23 6XP C11 C10 SING Y N 24 6XP C11 C12 DOUB Y N 25 6XP C9 C12 SING Y N 26 6XP C15 C14 SING N N 27 6XP C50 H501 SING N N 28 6XP C50 H502 SING N N 29 6XP C50 H503 SING N N 30 6XP C20 H20 SING N N 31 6XP C2 H2 SING N N 32 6XP C3 H3 SING N N 33 6XP C6 H6 SING N N 34 6XP C5 H5 SING N N 35 6XP N18 H18 SING N N 36 6XP C24 H241 SING N N 37 6XP C24 H242 SING N N 38 6XP C24 H243 SING N N 39 6XP N13 H13 SING N N 40 6XP N17 H17 SING N N 41 6XP O22 H22 SING N N 42 6XP C8 H8 SING N N 43 6XP C7 H7 SING N N 44 6XP C15 H15 SING N N 45 # 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 6XP SMILES ACDLabs 12.01 "Clc1ccc(c2c1C(C(=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C" 6XP InChI InChI 1.03 "InChI=1S/C18H18ClN3O3/c1-9-3-8-13(19)14-15(9)20-18(25)16(14)21-22-17(24)10(2)11-4-6-12(23)7-5-11/h3-8,10,16,21,23H,1-2H3,(H,20,25)(H,22,24)/t10-,16?/m0/s1" 6XP InChIKey InChI 1.03 QYEVTRORXICGHU-VQVVDHBBSA-N 6XP SMILES_CANONICAL CACTVS 3.385 "C[C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3" 6XP SMILES CACTVS 3.385 "C[CH](C(=O)NN[CH]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3" 6XP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c2c1NC(=O)C2NNC(=O)[C@@H](C)c3ccc(cc3)O)Cl" 6XP SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c2c1NC(=O)C2NNC(=O)C(C)c3ccc(cc3)O)Cl" # 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 6XP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide" 6XP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-N'-(4-chloranyl-7-methyl-2-oxidanylidene-1,3-dihydroindol-3-yl)-2-(4-hydroxyphenyl)propanehydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XP "Create component" 2011-08-31 EBI 6XP "Modify descriptor" 2014-09-05 RCSB #