data_ALH # _chem_comp.id ALH _chem_comp.name "6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ALOISINE A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 267.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ALH _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 1UNG _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 ALH OAO OAO O 0 1 N N N 0.986 70.012 1.071 -0.955 0.005 -5.440 OAO ALH 1 ALH CAN CAN C 0 1 Y N N 1.807 69.008 0.937 -0.926 0.009 -4.082 CAN ALH 2 ALH CAU CAU C 0 1 Y N N 2.379 68.399 2.055 -1.881 -0.700 -3.366 CAU ALH 3 ALH CAT CAT C 0 1 Y N N 3.249 67.316 1.914 -1.854 -0.698 -1.988 CAT ALH 4 ALH CAM CAM C 0 1 Y N N 3.552 66.890 0.628 -0.866 0.019 -1.312 CAM ALH 5 ALH CAE CAE C 0 1 Y N N 2.986 67.535 -0.494 0.088 0.737 -2.035 CAE ALH 6 ALH CAF CAF C 0 1 Y N N 2.108 68.597 -0.345 0.058 0.725 -3.413 CAF ALH 7 ALH CAL CAL C 0 1 Y N N 4.398 65.836 0.311 -0.834 0.023 0.165 CAL ALH 8 ALH NAS NAS N 0 1 Y N N 4.637 65.442 -0.971 -1.845 0.477 0.982 NAS ALH 9 ALH CAR CAR C 0 1 Y N N 5.484 64.436 -0.839 -1.459 0.324 2.294 CAR ALH 10 ALH NAQ NAQ N 0 1 Y N N 6.070 63.661 -1.900 -2.047 0.597 3.449 NAQ ALH 11 ALH CAJ CAJ C 0 1 Y N N 5.785 64.212 0.480 -0.168 -0.246 2.287 CAJ ALH 12 ALH NAI NAI N 0 1 Y N N 6.700 63.168 0.830 0.450 -0.496 3.440 NAI ALH 13 ALH CAH CAH C 0 1 Y N N 7.201 62.431 -0.154 -0.153 -0.217 4.579 CAH ALH 14 ALH CAP CAP C 0 1 Y N N 6.880 62.672 -1.496 -1.423 0.338 4.584 CAP ALH 15 ALH CAK CAK C 0 1 Y N N 5.083 65.080 1.299 0.196 -0.418 0.929 CAK ALH 16 ALH CAG CAG C 0 1 N N N 5.155 65.199 2.822 1.493 -0.994 0.423 CAG ALH 17 ALH CAD CAD C 0 1 N N N 4.349 64.271 3.729 2.512 0.132 0.234 CAD ALH 18 ALH CAC CAC C 0 1 N N N 5.121 64.122 5.039 3.829 -0.452 -0.278 CAC ALH 19 ALH CAB CAB C 0 1 N N N 4.515 64.833 6.245 4.848 0.673 -0.467 CAB ALH 20 ALH HAO HAO H 0 1 N N N 0.053 69.684 1.027 -1.510 0.749 -5.710 HAO ALH 21 ALH HAU HAU H 0 1 N N N 2.150 68.764 3.025 -2.645 -1.255 -3.890 HAU ALH 22 ALH HAT HAT H 0 1 N N N 3.665 66.834 2.763 -2.596 -1.252 -1.432 HAT ALH 23 ALH HAE HAE H 0 1 N N N 3.238 67.200 -1.469 0.853 1.294 -1.516 HAE ALH 24 ALH HAF HAF H 0 1 N N N 1.681 69.078 -1.189 0.798 1.277 -3.973 HAF ALH 25 ALH HAS HAS H 0 1 N N N 4.262 65.823 -1.810 -2.691 0.843 0.682 HAS ALH 26 ALH HAH HAH H 0 1 N N N 7.864 61.636 0.083 0.345 -0.423 5.515 HAH ALH 27 ALH HAP HAP H 0 1 N N N 7.301 62.036 -2.234 -1.906 0.561 5.524 HAP ALH 28 ALH HAG1 1HAG H 0 0 N N N 6.212 65.061 3.095 1.322 -1.492 -0.530 HAG1 ALH 29 ALH HAG2 2HAG H 0 0 N N N 4.689 66.178 3.007 1.878 -1.713 1.146 HAG2 ALH 30 ALH HAD1 1HAD H 0 0 N N N 3.358 64.706 3.925 2.683 0.630 1.188 HAD1 ALH 31 ALH HAD2 2HAD H 0 0 N N N 4.206 63.291 3.251 2.128 0.852 -0.488 HAD2 ALH 32 ALH HAC1 1HAC H 0 0 N N N 5.184 63.049 5.275 3.658 -0.951 -1.232 HAC1 ALH 33 ALH HAC2 2HAC H 0 0 N N N 6.098 64.598 4.869 4.213 -1.172 0.444 HAC2 ALH 34 ALH HAB1 1HAB H 0 0 N N N 3.418 64.795 6.181 5.786 0.256 -0.833 HAB1 ALH 35 ALH HAB2 2HAB H 0 0 N N N 4.845 64.335 7.168 4.464 1.393 -1.190 HAB2 ALH 36 ALH HAB3 3HAB H 0 0 N N N 4.845 65.882 6.256 5.019 1.172 0.486 HAB3 ALH 37 # # 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 ALH OAO CAN SING N N 1 ALH OAO HAO SING N N 2 ALH CAN CAU DOUB Y N 3 ALH CAN CAF SING Y N 4 ALH CAU CAT SING Y N 5 ALH CAU HAU SING N N 6 ALH CAT CAM DOUB Y N 7 ALH CAT HAT SING N N 8 ALH CAM CAE SING Y N 9 ALH CAM CAL SING Y N 10 ALH CAE CAF DOUB Y N 11 ALH CAE HAE SING N N 12 ALH CAF HAF SING N N 13 ALH CAL NAS SING Y N 14 ALH CAL CAK DOUB Y N 15 ALH NAS CAR SING Y N 16 ALH NAS HAS SING N N 17 ALH CAR NAQ DOUB Y N 18 ALH CAR CAJ SING Y N 19 ALH NAQ CAP SING Y N 20 ALH CAJ NAI DOUB Y N 21 ALH CAJ CAK SING Y N 22 ALH NAI CAH SING Y N 23 ALH CAH CAP DOUB Y N 24 ALH CAH HAH SING N N 25 ALH CAP HAP SING N N 26 ALH CAK CAG SING N N 27 ALH CAG CAD SING N N 28 ALH CAG HAG1 SING N N 29 ALH CAG HAG2 SING N N 30 ALH CAD CAC SING N N 31 ALH CAD HAD1 SING N N 32 ALH CAD HAD2 SING N N 33 ALH CAC CAB SING N N 34 ALH CAC HAC1 SING N N 35 ALH CAC HAC2 SING N N 36 ALH CAB HAB1 SING N N 37 ALH CAB HAB2 SING N N 38 ALH CAB HAB3 SING N N 39 # # 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 ALH SMILES ACDLabs 10.04 "n1c3c(ncc1)c(c(c2ccc(O)cc2)n3)CCCC" ALH SMILES_CANONICAL CACTVS 3.341 "CCCCc1c([nH]c2nccnc12)c3ccc(O)cc3" ALH SMILES CACTVS 3.341 "CCCCc1c([nH]c2nccnc12)c3ccc(O)cc3" ALH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCc1c2c([nH]c1c3ccc(cc3)O)nccn2" ALH SMILES "OpenEye OEToolkits" 1.5.0 "CCCCc1c2c([nH]c1c3ccc(cc3)O)nccn2" ALH InChI InChI 1.03 "InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)" ALH InChIKey InChI 1.03 PRIGRJPRGZCFAS-UHFFFAOYSA-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 ALH "SYSTEMATIC NAME" ACDLabs 10.04 "4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol" ALH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(7-butyl-5H-pyrrolo[4,5-b]pyrazin-6-yl)phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ALH "Create component" 2003-09-09 EBI ALH "Modify aromatic_flag" 2011-06-04 RCSB ALH "Modify descriptor" 2011-06-04 RCSB ALH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ALH _pdbx_chem_comp_synonyms.name "ALOISINE A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##