data_4TT # _chem_comp.id 4TT _chem_comp.name "4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-11 _chem_comp.pdbx_modified_date 2012-08-10 _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 223.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TT _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 3VID _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4TT C5 C5 C 0 1 Y N N -1.362 19.931 -28.567 -1.846 -0.447 0.049 C5 4TT 1 4TT C6 C6 C 0 1 N N N -0.197 17.705 -29.182 0.119 -2.170 0.182 C6 4TT 2 4TT C7 C7 C 0 1 Y N N -2.210 16.635 -31.358 2.725 -0.315 0.085 C7 4TT 3 4TT C10 C10 C 0 1 Y N N -0.489 20.468 -27.621 -2.992 -1.248 0.076 C10 4TT 4 4TT C13 C13 C 0 1 Y N N -3.071 16.020 -32.265 3.937 0.389 0.049 C13 4TT 5 4TT C15 C15 C 0 1 Y N N -2.815 21.849 -28.352 -3.170 1.598 -0.067 C15 4TT 6 4TT C17 C17 C 0 1 Y N N -1.953 22.390 -27.397 -4.290 0.783 -0.039 C17 4TT 7 4TT N4 N4 N 0 1 Y N N -3.171 19.881 -29.872 -0.655 1.446 -0.036 N4 4TT 8 4TT C9 C9 C 0 1 Y N N -2.524 20.615 -28.946 -1.929 0.965 -0.023 C9 4TT 9 4TT C16 C16 C 0 1 Y N N -0.794 21.698 -27.028 -4.201 -0.597 0.030 C16 4TT 10 4TT C1 C1 C 0 1 Y N N -2.431 18.785 -30.072 0.251 0.392 0.030 C1 4TT 11 4TT C3 C3 C 0 1 Y N N -2.866 17.817 -30.988 1.711 0.605 0.029 C3 4TT 12 4TT N8 N8 N 0 1 Y N N -4.059 17.971 -31.594 2.293 1.845 -0.034 N8 4TT 13 4TT N14 N14 N 0 1 Y N N -4.151 16.819 -32.389 3.680 1.668 -0.022 N14 4TT 14 4TT C2 C2 C 0 1 Y N N -1.286 18.742 -29.278 -0.428 -0.780 0.089 C2 4TT 15 4TT C11 C11 C 0 1 N N N 0.110 17.147 -30.557 1.422 -2.360 -0.537 C11 4TT 16 4TT C12 C12 C 0 1 N N N -0.887 16.059 -30.916 2.618 -1.804 0.181 C12 4TT 17 4TT H6 H6 H 0 1 N N N 0.710 18.168 -28.767 0.264 -2.417 1.234 H6 4TT 18 4TT H6A H6A H 0 1 N N N -0.530 16.888 -28.524 -0.613 -2.861 -0.236 H6A 4TT 19 4TT H10 H10 H 0 1 N N N 0.413 19.940 -27.349 -2.930 -2.325 0.129 H10 4TT 20 4TT H13 H13 H 0 1 N N N -2.905 15.081 -32.773 4.922 -0.053 0.076 H13 4TT 21 4TT H15 H15 H 0 1 N N N -3.710 22.384 -28.634 -3.254 2.674 -0.121 H15 4TT 22 4TT H17 H17 H 0 1 N N N -2.180 23.343 -26.943 -5.267 1.241 -0.071 H17 4TT 23 4TT HN4 HN4 H 0 1 N N N -4.034 20.110 -30.321 -0.415 2.384 -0.083 HN4 4TT 24 4TT H16 H16 H 0 1 N N N -0.133 22.115 -26.283 -5.110 -1.180 0.049 H16 4TT 25 4TT HN8 HN8 H 0 1 N N N -4.715 18.720 -31.500 1.826 2.694 -0.081 HN8 4TT 26 4TT H11 H11 H 0 1 N N N 0.046 17.956 -31.299 1.578 -3.428 -0.693 H11 4TT 27 4TT H11A H11A H 0 0 N N N 1.125 16.723 -30.558 1.351 -1.879 -1.513 H11A 4TT 28 4TT H12 H12 H 0 1 N N N -1.055 15.428 -30.031 3.519 -2.248 -0.243 H12 4TT 29 4TT H12A H12A H 0 0 N N N -0.472 15.457 -31.738 2.556 -2.083 1.233 H12A 4TT 30 # 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 4TT C5 C10 DOUB Y N 1 4TT C5 C9 SING Y N 2 4TT C5 C2 SING Y N 3 4TT C6 C2 SING N N 4 4TT C6 C11 SING N N 5 4TT C7 C13 SING Y N 6 4TT C7 C3 DOUB Y N 7 4TT C7 C12 SING N N 8 4TT C10 C16 SING Y N 9 4TT C13 N14 DOUB Y N 10 4TT C15 C17 SING Y N 11 4TT C15 C9 DOUB Y N 12 4TT C17 C16 DOUB Y N 13 4TT N4 C9 SING Y N 14 4TT N4 C1 SING Y N 15 4TT C1 C3 SING N N 16 4TT C1 C2 DOUB Y N 17 4TT C3 N8 SING Y N 18 4TT N8 N14 SING Y N 19 4TT C11 C12 SING N N 20 4TT C6 H6 SING N N 21 4TT C6 H6A SING N N 22 4TT C10 H10 SING N N 23 4TT C13 H13 SING N N 24 4TT C15 H15 SING N N 25 4TT C17 H17 SING N N 26 4TT N4 HN4 SING N N 27 4TT C16 H16 SING N N 28 4TT N8 HN8 SING N N 29 4TT C11 H11 SING N N 30 4TT C11 H11A SING N N 31 4TT C12 H12 SING N N 32 4TT C12 H12A SING N N 33 # 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 4TT SMILES ACDLabs 12.01 "n4cc3c(c2c(c1ccccc1n2)CCC3)n4" 4TT InChI InChI 1.03 "InChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)" 4TT InChIKey InChI 1.03 HBWXPQZQCDQNND-UHFFFAOYSA-N 4TT SMILES_CANONICAL CACTVS 3.370 "C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1" 4TT SMILES CACTVS 3.370 "C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1" 4TT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c3c([nH]2)-c4c(cn[nH]4)CCC3" 4TT SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c3c([nH]2)-c4c(cn[nH]4)CCC3" # 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 4TT "SYSTEMATIC NAME" ACDLabs 12.01 "4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4TT "Create component" 2011-11-11 PDBJ #