data_7CU # _chem_comp.id 7CU _chem_comp.name "5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-05 _chem_comp.pdbx_modified_date 2017-01-06 _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 310.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7CU _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 5TIU _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 7CU C C1 C 0 1 Y N N -4.029 0.564 -14.652 -0.196 -1.786 0.093 C 7CU 1 7CU N N1 N 0 1 Y N N -4.940 1.524 -14.370 -1.441 -2.254 0.143 N 7CU 2 7CU O O1 O 0 1 N N N -3.921 -1.374 -16.104 2.082 -2.292 0.157 O 7CU 3 7CU C1 C2 C 0 1 Y N N -2.719 0.669 -14.202 0.029 -0.397 0.048 C1 7CU 4 7CU N2 N2 N 0 1 Y N N -2.328 1.700 -13.437 -1.007 0.439 0.057 N2 7CU 5 7CU C3 C3 C 0 1 Y N N -3.221 2.654 -13.150 -2.242 -0.040 0.107 C3 7CU 6 7CU C4 C4 C 0 1 Y N N -4.512 2.545 -13.620 -2.459 -1.423 0.151 C4 7CU 7 7CU C5 C5 C 0 1 N N N -4.574 -0.482 -15.550 0.946 -2.720 0.090 C5 7CU 8 7CU N6 N3 N 0 1 N N N -2.881 3.771 -12.377 -3.319 0.828 0.116 N6 7CU 9 7CU C7 C6 C 0 1 N N N -1.470 3.981 -12.094 -4.685 0.301 0.172 C7 7CU 10 7CU C8 C7 C 0 1 N N S -0.649 4.436 -13.292 -5.681 1.463 0.171 C8 7CU 11 7CU N9 N4 N 0 1 N N N -1.073 5.812 -13.674 -5.431 2.321 -0.995 N9 7CU 12 7CU C10 C8 C 0 1 Y N N -1.558 -0.201 -14.412 1.406 0.130 -0.007 C10 7CU 13 7CU C11 C9 C 0 1 N N N 0.808 4.578 -12.936 -7.107 0.912 0.103 C11 7CU 14 7CU N12 N5 N 0 1 Y N N -1.494 -1.348 -15.163 1.962 0.999 0.905 N12 7CU 15 7CU C13 C10 C 0 1 Y N N -0.221 -1.872 -15.118 3.261 1.281 0.549 C13 7CU 16 7CU C14 C11 C 0 1 Y N N 0.552 -1.060 -14.303 3.540 0.565 -0.632 C14 7CU 17 7CU C15 C12 C 0 1 Y N N -0.311 -0.019 -13.862 2.323 -0.172 -0.962 C15 7CU 18 7CU C16 C13 C 0 1 Y N N 0.302 -2.979 -15.766 4.251 2.081 1.110 C16 7CU 19 7CU C17 C14 C 0 1 Y N N 1.635 -3.243 -15.512 5.487 2.164 0.508 C17 7CU 20 7CU C18 C15 C 0 1 Y N N 2.418 -2.442 -14.702 5.758 1.458 -0.657 C18 7CU 21 7CU C19 C16 C 0 1 Y N N 1.908 -1.305 -14.090 4.802 0.665 -1.226 C19 7CU 22 7CU N20 N6 N 0 1 N N N -5.914 -0.351 -15.781 0.730 -4.049 0.011 N20 7CU 23 7CU H1 H1 H 0 1 N N N -5.215 3.325 -13.369 -3.467 -1.807 0.191 H1 7CU 24 7CU H2 H2 H 0 1 N N N -3.215 4.582 -12.857 -3.170 1.787 0.086 H2 7CU 25 7CU H3 H3 H 0 1 N N N -1.048 3.034 -11.728 -4.865 -0.333 -0.696 H3 7CU 26 7CU H4 H4 H 0 1 N N N -1.387 4.747 -11.309 -4.811 -0.285 1.082 H4 7CU 27 7CU H5 H5 H 0 1 N N N -0.777 3.738 -14.133 -5.560 2.046 1.084 H5 7CU 28 7CU H6 H6 H 0 1 N N N -2.040 5.805 -13.927 -4.519 2.748 -0.941 H6 7CU 29 7CU H7 H7 H 0 1 N N N -0.936 6.430 -12.900 -5.538 1.803 -1.854 H7 7CU 30 7CU H9 H9 H 0 1 N N N 1.210 3.599 -12.638 -7.292 0.275 0.968 H9 7CU 31 7CU H10 H10 H 0 1 N N N 1.364 4.952 -13.808 -7.816 1.739 0.103 H10 7CU 32 7CU H11 H11 H 0 1 N N N 0.914 5.287 -12.102 -7.228 0.329 -0.810 H11 7CU 33 7CU H12 H12 H 0 1 N N N -2.260 -1.745 -15.669 1.506 1.358 1.683 H12 7CU 34 7CU H13 H13 H 0 1 N N N -0.031 0.787 -13.200 2.179 -0.831 -1.806 H13 7CU 35 7CU H14 H14 H 0 1 N N N -0.292 -3.595 -16.425 4.051 2.635 2.015 H14 7CU 36 7CU H15 H15 H 0 1 N N N 2.084 -4.114 -15.966 6.254 2.786 0.945 H15 7CU 37 7CU H16 H16 H 0 1 N N N 3.452 -2.707 -14.541 6.732 1.535 -1.116 H16 7CU 38 7CU H17 H17 H 0 1 N N N 2.522 -0.652 -13.488 5.020 0.119 -2.131 H17 7CU 39 7CU H18 H18 H 0 1 N N N -6.378 -0.981 -16.404 1.481 -4.663 0.009 H18 7CU 40 7CU H19 H19 H 0 1 N N N -6.431 0.375 -15.327 -0.176 -4.390 -0.043 H19 7CU 41 # 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 7CU O C5 DOUB N N 1 7CU N20 C5 SING N N 2 7CU C16 C17 DOUB Y N 3 7CU C16 C13 SING Y N 4 7CU C5 C SING N N 5 7CU C17 C18 SING Y N 6 7CU N12 C13 SING Y N 7 7CU N12 C10 SING Y N 8 7CU C13 C14 DOUB Y N 9 7CU C18 C19 DOUB Y N 10 7CU C N DOUB Y N 11 7CU C C1 SING Y N 12 7CU C10 C1 SING N N 13 7CU C10 C15 DOUB Y N 14 7CU N C4 SING Y N 15 7CU C14 C19 SING Y N 16 7CU C14 C15 SING Y N 17 7CU C1 N2 DOUB Y N 18 7CU N9 C8 SING N N 19 7CU C4 C3 DOUB Y N 20 7CU N2 C3 SING Y N 21 7CU C8 C11 SING N N 22 7CU C8 C7 SING N N 23 7CU C3 N6 SING N N 24 7CU N6 C7 SING N N 25 7CU C4 H1 SING N N 26 7CU N6 H2 SING N N 27 7CU C7 H3 SING N N 28 7CU C7 H4 SING N N 29 7CU C8 H5 SING N N 30 7CU N9 H6 SING N N 31 7CU N9 H7 SING N N 32 7CU C11 H9 SING N N 33 7CU C11 H10 SING N N 34 7CU C11 H11 SING N N 35 7CU N12 H12 SING N N 36 7CU C15 H13 SING N N 37 7CU C16 H14 SING N N 38 7CU C17 H15 SING N N 39 7CU C18 H16 SING N N 40 7CU C19 H17 SING N N 41 7CU N20 H18 SING N N 42 7CU N20 H19 SING N N 43 # 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 7CU SMILES ACDLabs 12.01 "c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N" 7CU InChI InChI 1.03 "InChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1" 7CU InChIKey InChI 1.03 NYYIGJQYEWZYJP-VIFPVBQESA-N 7CU SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2" 7CU SMILES CACTVS 3.385 "C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2" 7CU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N" 7CU SMILES "OpenEye OEToolkits" 2.0.6 "CC(CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)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 7CU "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide" 7CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[[(2~{S})-2-azanylpropyl]amino]-3-(1~{H}-indol-2-yl)pyrazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7CU "Create component" 2016-10-05 RCSB 7CU "Initial release" 2017-01-11 RCSB #