data_G2V # _chem_comp.id G2V _chem_comp.name "6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydro-1H-indole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-02 _chem_comp.pdbx_modified_date 2021-03-13 _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 239.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G2V _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 6DAI _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 G2V C01 C1 C 0 1 N N N -8.653 24.460 3.168 -3.472 -1.808 0.059 C01 G2V 1 G2V C02 C2 C 0 1 N N N -7.857 25.533 3.956 -4.714 -1.052 -0.467 C02 G2V 2 G2V N03 N1 N 0 1 N N N -7.731 26.703 3.076 -4.378 0.360 -0.184 N03 G2V 3 G2V C04 C3 C 0 1 Y N N -9.221 25.178 1.972 -2.377 -0.764 -0.038 C04 G2V 4 G2V C05 C4 C 0 1 Y N N -8.692 26.492 1.931 -2.982 0.480 -0.185 C05 G2V 5 G2V C06 C5 C 0 1 Y N N -9.089 27.481 0.802 -2.183 1.617 -0.304 C06 G2V 6 G2V C07 C6 C 0 1 Y N N -10.050 27.029 -0.269 -0.811 1.510 -0.273 C07 G2V 7 G2V C08 C7 C 0 1 Y N N -10.609 25.646 -0.218 -0.209 0.262 -0.121 C08 G2V 8 G2V C09 C8 C 0 1 Y N N -11.616 25.213 -1.271 1.270 0.146 -0.084 C09 G2V 9 G2V C10 C9 C 0 1 Y N N -12.358 26.073 -2.084 2.154 1.176 -0.091 C10 G2V 10 G2V N11 N2 N 0 1 Y N N -13.149 25.320 -2.839 3.407 0.620 -0.049 N11 G2V 11 G2V C12 C10 C 0 1 N N N -14.193 25.387 -3.915 4.829 0.992 -0.038 C12 G2V 12 G2V C13 C11 C 0 1 N N N -14.651 23.990 -4.220 5.582 -0.266 0.447 C13 G2V 13 G2V C14 C12 C 0 1 N N N -13.853 23.094 -3.351 4.611 -1.394 0.031 C14 G2V 14 G2V C15 C13 C 0 1 Y N N -12.937 23.983 -2.495 3.253 -0.720 -0.015 C15 G2V 15 G2V N16 N3 N 0 1 Y N N -11.982 23.938 -1.536 1.976 -1.000 -0.032 N16 G2V 16 G2V C17 C14 C 0 1 Y N N -10.238 24.697 0.894 -1.005 -0.877 -0.003 C17 G2V 17 G2V C18 C15 C 0 1 N N N -6.629 27.649 3.062 -4.941 0.787 1.104 C18 G2V 18 G2V H1 H1 H 0 1 N N N -9.462 24.048 3.789 -3.619 -2.118 1.094 H1 G2V 19 G2V H2 H2 H 0 1 N N N -7.987 23.646 2.847 -3.247 -2.667 -0.572 H2 G2V 20 G2V H3 H3 H 0 1 N N N -6.861 25.148 4.218 -4.838 -1.212 -1.538 H3 G2V 21 G2V H4 H4 H 0 1 N N N -8.398 25.807 4.874 -5.609 -1.355 0.074 H4 G2V 22 G2V H5 H5 H 0 1 N N N -8.682 28.481 0.784 -2.644 2.587 -0.423 H5 G2V 23 G2V H6 H6 H 0 1 N N N -10.331 27.701 -1.066 -0.199 2.395 -0.367 H6 G2V 24 G2V H7 H7 H 0 1 N N N -12.299 27.151 -2.096 1.917 2.229 -0.123 H7 G2V 25 G2V H8 H8 H 0 1 N N N -13.765 25.843 -4.820 5.156 1.264 -1.041 H8 G2V 26 G2V H9 H9 H 0 1 N N N -15.723 23.883 -3.996 6.540 -0.368 -0.064 H9 G2V 27 G2V H10 H10 H 0 1 N N N -14.520 22.507 -2.703 4.877 -1.783 -0.952 H10 G2V 28 G2V H12 H12 H 0 1 N N N -10.667 23.707 0.942 -0.545 -1.847 0.115 H12 G2V 29 G2V H13 H13 H 0 1 N N N -6.090 27.600 4.020 -4.537 0.164 1.902 H13 G2V 30 G2V H14 H14 H 0 1 N N N -5.941 27.398 2.241 -4.679 1.829 1.288 H14 G2V 31 G2V H15 H15 H 0 1 N N N -7.021 28.666 2.914 -6.026 0.684 1.078 H15 G2V 32 G2V H16 H16 H 0 1 N N N -15.045 25.990 -3.568 4.997 1.821 0.650 H16 G2V 33 G2V H17 H17 H 0 1 N N N -14.472 23.753 -5.279 5.718 -0.247 1.528 H17 G2V 34 G2V H18 H18 H 0 1 N N N -13.248 22.413 -3.967 4.615 -2.193 0.772 H18 G2V 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 G2V C13 C12 SING N N 1 G2V C13 C14 SING N N 2 G2V C12 N11 SING N N 3 G2V C14 C15 SING N N 4 G2V N11 C15 SING Y N 5 G2V N11 C10 SING Y N 6 G2V C15 N16 DOUB Y N 7 G2V C10 C09 DOUB Y N 8 G2V N16 C09 SING Y N 9 G2V C09 C08 SING N N 10 G2V C07 C08 DOUB Y N 11 G2V C07 C06 SING Y N 12 G2V C08 C17 SING Y N 13 G2V C06 C05 DOUB Y N 14 G2V C17 C04 DOUB Y N 15 G2V C05 C04 SING Y N 16 G2V C05 N03 SING N N 17 G2V C04 C01 SING N N 18 G2V C18 N03 SING N N 19 G2V N03 C02 SING N N 20 G2V C01 C02 SING N N 21 G2V C01 H1 SING N N 22 G2V C01 H2 SING N N 23 G2V C02 H3 SING N N 24 G2V C02 H4 SING N N 25 G2V C06 H5 SING N N 26 G2V C07 H6 SING N N 27 G2V C10 H7 SING N N 28 G2V C12 H8 SING N N 29 G2V C13 H9 SING N N 30 G2V C14 H10 SING N N 31 G2V C17 H12 SING N N 32 G2V C18 H13 SING N N 33 G2V C18 H14 SING N N 34 G2V C18 H15 SING N N 35 G2V C12 H16 SING N N 36 G2V C13 H17 SING N N 37 G2V C14 H18 SING N N 38 # # 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 G2V SMILES ACDLabs 12.01 "C1CN(c2c1cc(cc2)c4cn3c(CCC3)n4)C" G2V InChI InChI 1.03 "InChI=1S/C15H17N3/c1-17-8-6-12-9-11(4-5-14(12)17)13-10-18-7-2-3-15(18)16-13/h4-5,9-10H,2-3,6-8H2,1H3" G2V InChIKey InChI 1.03 GANOSYHSDIPGSR-UHFFFAOYSA-N G2V SMILES_CANONICAL CACTVS 3.385 "CN1CCc2cc(ccc12)c3cn4CCCc4n3" G2V SMILES CACTVS 3.385 "CN1CCc2cc(ccc12)c3cn4CCCc4n3" G2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCc2c1ccc(c2)c3cn4c(n3)CCC4" G2V SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCc2c1ccc(c2)c3cn4c(n3)CCC4" # # 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 G2V "SYSTEMATIC NAME" ACDLabs 12.01 "5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydro-1H-indole" G2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydroindole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G2V "Create component" 2018-05-02 RCSB G2V "Modify formula" 2018-05-03 RCSB G2V "Initial release" 2018-09-05 RCSB G2V "Other modification" 2020-06-01 RCSB G2V "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G2V _pdbx_chem_comp_synonyms.name "5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methyl-2,3-dihydro-1H-indole" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##