data_RGV # _chem_comp.id RGV _chem_comp.name "(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-04-03 _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 245.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGV _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 5QXJ _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 RGV C10 C1 C 0 1 N N N 5.953 30.440 0.340 0.604 -1.248 0.359 C10 RGV 1 RGV C13 C2 C 0 1 Y N N 5.178 30.452 2.909 3.204 -1.139 0.581 C13 RGV 2 RGV C15 C3 C 0 1 Y N N 3.011 30.915 2.541 3.434 0.943 -0.212 C15 RGV 3 RGV C17 C4 C 0 1 N N N 5.653 30.432 -4.905 -4.125 0.191 0.081 C17 RGV 4 RGV C01 C5 C 0 1 N N N 4.593 32.692 -0.750 0.557 -0.383 -2.194 C01 RGV 5 RGV C03 C6 C 0 1 N N S 3.119 31.047 -0.152 0.939 1.506 -0.691 C03 RGV 6 RGV C04 C7 C 0 1 N N N 3.114 29.907 -0.840 0.275 2.040 0.609 C04 RGV 7 RGV C05 C8 C 0 1 N N S 4.350 29.589 -1.286 -0.587 0.831 1.113 C05 RGV 8 RGV C06 C9 C 0 1 N N N 4.382 29.268 -2.926 -2.075 1.223 1.078 C06 RGV 9 RGV C08 C10 C 0 1 N N N 6.274 30.704 -2.334 -1.853 -0.845 -0.118 C08 RGV 10 RGV C09 C11 C 0 1 N N S 5.274 30.652 -1.060 -0.465 -0.238 0.001 C09 RGV 11 RGV C12 C12 C 0 1 Y N N 5.007 30.568 1.527 1.964 -0.685 0.277 C12 RGV 12 RGV C16 C13 C 0 1 Y N N 3.624 30.866 1.284 2.136 0.693 -0.246 C16 RGV 13 RGV N02 N1 N 0 1 N N N 4.301 31.768 -1.009 -0.057 0.510 -1.202 N02 RGV 14 RGV N07 N2 N 0 1 N N N 5.449 30.150 -3.498 -2.800 0.191 0.326 N07 RGV 15 RGV N14 N3 N 0 1 Y N N 3.963 30.669 3.492 4.087 -0.155 0.290 N14 RGV 16 RGV O11 O1 O 0 1 N N N 7.097 30.171 0.448 0.368 -2.394 0.683 O11 RGV 17 RGV O18 O2 O 0 1 N N N 6.534 31.148 -5.240 -4.625 -0.714 -0.553 O18 RGV 18 RGV H1 H1 H 0 1 N N N 6.102 30.231 3.422 3.444 -2.110 0.988 H1 RGV 19 RGV H2 H2 H 0 1 N N N 1.966 31.113 2.728 3.904 1.865 -0.524 H2 RGV 20 RGV H3 H3 H 0 1 N N N 5.003 29.990 -5.646 -4.742 0.998 0.450 H3 RGV 21 RGV H4 H4 H 0 1 N N N 3.728 33.371 -0.773 -0.161 -1.149 -2.486 H4 RGV 22 RGV H5 H5 H 0 1 N N N 5.016 32.672 0.265 0.849 0.195 -3.072 H5 RGV 23 RGV H6 H6 H 0 1 N N N 5.356 33.047 -1.458 1.438 -0.856 -1.761 H6 RGV 24 RGV H7 H7 H 0 1 N N N 2.191 31.635 -0.195 1.186 2.289 -1.408 H7 RGV 25 RGV H8 H8 H 0 1 N N N 2.440 30.014 -1.703 1.037 2.308 1.341 H8 RGV 26 RGV H9 H9 H 0 1 N N N 2.751 29.099 -0.189 -0.356 2.900 0.386 H9 RGV 27 RGV H10 H10 H 0 1 N N N 4.715 28.680 -0.786 -0.264 0.465 2.087 H10 RGV 28 RGV H11 H11 H 0 1 N N N 3.408 29.502 -3.380 -2.465 1.280 2.095 H11 RGV 29 RGV H12 H12 H 0 1 N N N 4.625 28.210 -3.104 -2.191 2.188 0.585 H12 RGV 30 RGV H13 H13 H 0 1 N N N 7.162 30.080 -2.156 -2.054 -1.116 -1.154 H13 RGV 31 RGV H14 H14 H 0 1 N N N 6.588 31.738 -2.539 -1.932 -1.724 0.521 H14 RGV 32 RGV H16 H16 H 0 1 N N N 3.793 30.651 4.477 5.046 -0.218 0.417 H16 RGV 33 # # 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 RGV O18 C17 DOUB N N 1 RGV C17 N07 SING N N 2 RGV N07 C06 SING N N 3 RGV N07 C08 SING N N 4 RGV C06 C05 SING N N 5 RGV C08 C09 SING N N 6 RGV C05 C09 SING N N 7 RGV C05 C04 SING N N 8 RGV C09 N02 SING N N 9 RGV C09 C10 SING N N 10 RGV N02 C01 SING N N 11 RGV N02 C03 SING N N 12 RGV C04 C03 SING N N 13 RGV C03 C16 SING N N 14 RGV C10 O11 DOUB N N 15 RGV C10 C12 SING N N 16 RGV C16 C12 SING Y N 17 RGV C16 C15 DOUB Y N 18 RGV C12 C13 DOUB Y N 19 RGV C15 N14 SING Y N 20 RGV C13 N14 SING Y N 21 RGV C13 H1 SING N N 22 RGV C15 H2 SING N N 23 RGV C17 H3 SING N N 24 RGV C01 H4 SING N N 25 RGV C01 H5 SING N N 26 RGV C01 H6 SING N N 27 RGV C03 H7 SING N N 28 RGV C04 H8 SING N N 29 RGV C04 H9 SING N N 30 RGV C05 H10 SING N N 31 RGV C06 H11 SING N N 32 RGV C06 H12 SING N N 33 RGV C08 H13 SING N N 34 RGV C08 H14 SING N N 35 RGV N14 H16 SING N N 36 # # 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 RGV SMILES ACDLabs 12.01 "C1(=O)c4cncc4C3CC2C1(CN(C=O)C2)N3C" RGV InChI InChI 1.03 "InChI=1S/C13H15N3O2/c1-15-11-2-8-5-16(7-17)6-13(8,15)12(18)10-4-14-3-9(10)11/h3-4,7-8,11,14H,2,5-6H2,1H3/t8-,11-,13+/m0/s1" RGV InChIKey InChI 1.03 HQZKECRFEYSMAO-LJUAHTATSA-N RGV SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C=O" RGV SMILES CACTVS 3.385 "CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C=O" RGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1[C@H]2C[C@@H]3[C@]1(CN(C3)C=O)C(=O)c4c2c[nH]c4" RGV SMILES "OpenEye OEToolkits" 2.0.6 "CN1C2CC3C1(CN(C3)C=O)C(=O)c4c2c[nH]c4" # _pdbx_chem_comp_identifier.comp_id RGV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RGV "Create component" 2020-02-12 RCSB RGV "Initial release" 2020-04-08 RCSB ##