data_3XL # _chem_comp.id 3XL _chem_comp.name "3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-05 _chem_comp.pdbx_modified_date 2015-05-29 _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 286.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3XL _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 4RVL _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 3XL N4 N4 N 0 1 N N N 9.250 5.960 15.167 -5.573 -3.113 -0.456 N4 3XL 1 3XL C17 C17 C 0 1 N N N 8.628 6.634 15.891 -4.965 -2.162 -0.327 C17 3XL 2 3XL C9 C9 C 0 1 Y N N 8.048 7.468 16.695 -4.199 -0.963 -0.165 C9 3XL 3 3XL N3 N3 N 0 1 Y N N 8.792 8.507 17.136 -4.823 0.208 -0.060 N3 3XL 4 3XL C8 C8 C 0 1 Y N N 8.300 9.433 17.970 -4.173 1.340 0.091 C8 3XL 5 3XL C6 C6 C 0 1 Y N N 6.981 9.362 18.388 -2.780 1.360 0.147 C6 3XL 6 3XL N2 N2 N 0 1 Y N N 6.219 10.152 19.192 -1.858 2.374 0.294 N2 3XL 7 3XL C3 C3 C 0 1 Y N N 4.963 9.628 19.250 -0.575 1.867 0.288 C3 3XL 8 3XL N1 N1 N 0 1 Y N N 3.908 10.103 19.931 0.611 2.455 0.399 N1 3XL 9 3XL C2 C2 C 0 1 Y N N 2.744 9.442 19.865 1.734 1.772 0.368 C2 3XL 10 3XL C10 C10 C 0 1 Y N N 6.695 7.351 17.075 -2.809 -1.036 -0.114 C10 3XL 11 3XL C7 C7 C 0 1 Y N N 6.171 8.324 17.936 -2.084 0.142 0.039 C7 3XL 12 3XL C4 C4 C 0 1 Y N N 4.906 8.487 18.484 -0.654 0.472 0.131 C4 3XL 13 3XL C5 C5 C 0 1 Y N N 3.703 7.769 18.395 0.515 -0.283 0.098 C5 3XL 14 3XL C1 C1 C 0 1 Y N N 2.590 8.264 19.125 1.734 0.385 0.214 C1 3XL 15 3XL C11 C11 C 0 1 Y N N 1.217 7.662 19.112 3.012 -0.368 0.185 C11 3XL 16 3XL C16 C16 C 0 1 Y N N 0.325 7.869 20.182 3.186 -1.480 1.005 C16 3XL 17 3XL C15 C15 C 0 1 Y N N -0.963 7.340 20.151 4.377 -2.179 0.975 C15 3XL 18 3XL C14 C14 C 0 1 Y N N -1.395 6.613 19.048 5.398 -1.778 0.132 C14 3XL 19 3XL C13 C13 C 0 1 Y N N -0.533 6.417 17.970 5.235 -0.675 -0.686 C13 3XL 20 3XL C12 C12 C 0 1 Y N N 0.757 6.953 17.996 4.044 0.031 -0.669 C12 3XL 21 3XL O1 O1 O 0 1 N N N 1.560 6.721 16.919 3.882 1.115 -1.473 O1 3XL 22 3XL H1 H1 H 0 1 N N N 8.933 10.236 18.317 -4.724 2.265 0.172 H1 3XL 23 3XL H2 H2 H 0 1 N N N 6.529 10.979 19.662 -2.080 3.314 0.389 H2 3XL 24 3XL H3 H3 H 0 1 N N N 1.893 9.833 20.403 2.674 2.295 0.462 H3 3XL 25 3XL H4 H4 H 0 1 N N N 6.083 6.538 16.714 -2.303 -1.987 -0.195 H4 3XL 26 3XL H5 H5 H 0 1 N N N 3.627 6.875 17.794 0.479 -1.357 -0.016 H5 3XL 27 3XL H6 H6 H 0 1 N N N 0.644 8.445 21.038 2.391 -1.796 1.665 H6 3XL 28 3XL H7 H7 H 0 1 N N N -1.629 7.495 20.987 4.511 -3.041 1.611 H7 3XL 29 3XL H8 H8 H 0 1 N N N -2.393 6.202 19.026 6.327 -2.328 0.114 H8 3XL 30 3XL H9 H9 H 0 1 N N N -0.863 5.849 17.113 6.035 -0.369 -1.344 H9 3XL 31 3XL H10 H10 H 0 1 N N N 2.404 7.135 17.058 3.518 0.907 -2.344 H10 3XL 32 # 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 3XL N4 C17 TRIP N N 1 3XL C17 C9 SING N N 2 3XL C9 C10 DOUB Y N 3 3XL C9 N3 SING Y N 4 3XL O1 C12 SING N N 5 3XL C10 C7 SING Y N 6 3XL N3 C8 DOUB Y N 7 3XL C7 C6 DOUB Y N 8 3XL C7 C4 SING Y N 9 3XL C13 C12 DOUB Y N 10 3XL C13 C14 SING Y N 11 3XL C8 C6 SING Y N 12 3XL C12 C11 SING Y N 13 3XL C6 N2 SING Y N 14 3XL C5 C4 DOUB Y N 15 3XL C5 C1 SING Y N 16 3XL C4 C3 SING Y N 17 3XL C14 C15 DOUB Y N 18 3XL C11 C1 SING N N 19 3XL C11 C16 DOUB Y N 20 3XL C1 C2 DOUB Y N 21 3XL N2 C3 SING Y N 22 3XL C3 N1 DOUB Y N 23 3XL C2 N1 SING Y N 24 3XL C15 C16 SING Y N 25 3XL C8 H1 SING N N 26 3XL N2 H2 SING N N 27 3XL C2 H3 SING N N 28 3XL C10 H4 SING N N 29 3XL C5 H5 SING N N 30 3XL C16 H6 SING N N 31 3XL C15 H7 SING N N 32 3XL C14 H8 SING N N 33 3XL C13 H9 SING N N 34 3XL O1 H10 SING N N 35 # 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 3XL SMILES ACDLabs 12.01 "N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4" 3XL InChI InChI 1.03 "InChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21)" 3XL InChIKey InChI 1.03 NMTUQTHXOJLRMZ-UHFFFAOYSA-N 3XL SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N" 3XL SMILES CACTVS 3.385 "Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N" 3XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O" 3XL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)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 3XL "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-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 3XL "Create component" 2014-12-05 RCSB 3XL "Initial release" 2015-06-03 RCSB #