data_7YF # _chem_comp.id 7YF _chem_comp.name "(2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-14 _chem_comp.pdbx_modified_date 2018-07-06 _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 324.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5WXS _chem_comp.pdbx_subcomponent_list "7YL GLY RGL" _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 7YF C5 C9 C 0 1 N N N 4.473 -31.833 -26.820 -3.352 0.811 0.105 C 7YL 1 7YF O2 O3 O 0 1 N N N 3.766 -32.767 -26.571 -3.274 1.417 1.153 O 7YL 2 7YF C4 C10 C 0 1 N N R 4.956 -31.651 -28.209 -4.600 0.914 -0.734 CA 7YL 3 7YF N1 N6 N 0 1 N N N 3.901 -31.278 -29.115 -5.586 1.778 -0.072 N 7YL 4 7YF C3 C11 C 0 1 N N N 5.345 -33.010 -28.752 -5.256 -0.442 -0.860 CB 7YL 5 7YF C2 C12 C 0 1 N N N 4.491 -33.337 -29.953 -6.469 -0.338 -0.327 CG 7YL 6 7YF C1 C13 C 0 1 N N N 3.565 -32.194 -29.978 -6.681 1.031 0.163 CD 7YL 7 7YF O1 O4 O 0 1 N N N 2.613 -32.172 -30.711 -7.695 1.429 0.702 OE 7YL 8 7YF N2 N5 N 0 1 N N N 4.848 -30.960 -25.912 -2.320 0.050 -0.312 N GLY 9 7YF C6 C8 C 0 1 N N N 4.444 -30.992 -24.534 -1.105 -0.045 0.501 CA GLY 10 7YF C7 C7 C 0 1 N N N 2.948 -30.878 -24.499 -0.113 -0.950 -0.183 C GLY 11 7YF O3 O2 O 0 1 N N N 2.379 -30.270 -25.354 -0.394 -1.466 -1.244 O GLY 12 7YF N3 N4 N 0 1 N N N 2.308 -31.463 -23.525 1.086 -1.188 0.385 N RGL 13 7YF C8 C4 C 0 1 N N S 0.868 -31.404 -23.423 2.050 -2.068 -0.279 CA RGL 14 7YF C9 C3 C 0 1 N N N 0.343 -30.447 -22.458 1.756 -3.500 0.084 C RGL 15 7YF O4 O1 O 0 1 N N N 0.642 -29.283 -22.518 0.836 -3.759 0.823 O RGL 16 7YF C10 C1 C 0 1 N N N 0.435 -32.815 -23.084 3.466 -1.707 0.173 CB RGL 17 7YF C11 C5 C 0 1 N N N 0.230 -33.643 -24.323 3.810 -0.295 -0.305 CG RGL 18 7YF C12 C2 C 0 1 N N N 0.114 -35.110 -24.009 5.227 0.066 0.147 CD RGL 19 7YF N4 N1 N 0 1 N N N 0.154 -35.858 -25.237 5.556 1.417 -0.311 NE RGL 20 7YF C13 C6 C 0 1 N N N -0.152 -37.127 -25.337 6.785 1.961 -0.021 CZ RGL 21 7YF N6 N2 N 0 1 N N N -0.463 -37.806 -24.276 7.095 3.230 -0.451 NH1 RGL 22 7YF N5 N3 N 0 1 N N N -0.159 -37.674 -26.446 7.657 1.274 0.662 NH2 RGL 23 7YF H17 H17 H 0 1 N N N 5.805 -30.952 -28.252 -4.357 1.308 -1.721 HA 7YL 24 7YF H18 H18 H 0 1 N N N 3.459 -30.382 -29.084 -5.469 2.714 0.155 H 7YL 25 7YF H19 H19 H 0 1 N N N 6.115 -33.647 -28.343 -4.821 -1.327 -1.301 HB 7YL 26 7YF H20 H20 H 0 1 N N N 4.545 -34.186 -30.618 -7.190 -1.140 -0.263 HG 7YL 27 7YF H16 H16 H 0 1 N N N 5.457 -30.222 -26.201 -2.383 -0.435 -1.150 H GLY 28 7YF H14 H14 H 0 1 N N N 4.759 -31.939 -24.072 -0.669 0.947 0.620 HA2 GLY 29 7YF H15 H15 H 0 1 N N N 4.897 -30.150 -23.990 -1.354 -0.452 1.480 HA3 GLY 30 7YF H5 H5 H 0 1 N N N -0.323 -30.787 -21.679 2.368 -4.295 -0.315 HX RGL 31 7YF H13 H13 H 0 1 N N N 2.826 -31.964 -22.832 1.310 -0.775 1.234 HN1 RGL 32 7YF H6 H6 H 0 1 N N N 0.457 -31.158 -24.413 1.971 -1.944 -1.359 HA RGL 33 7YF H1 H1 H 0 1 N N N -0.510 -32.773 -22.522 3.521 -1.745 1.261 HB1 RGL 34 7YF H2 H2 H 0 1 N N N 1.211 -33.287 -22.463 4.175 -2.418 -0.251 HB2 RGL 35 7YF H7 H7 H 0 1 N N N 1.086 -33.491 -24.997 3.756 -0.257 -1.393 HG1 RGL 36 7YF H8 H8 H 0 1 N N N -0.693 -33.313 -24.822 3.101 0.415 0.119 HG2 RGL 37 7YF H3 H3 H 0 1 N N N -0.837 -35.302 -23.491 5.281 0.027 1.235 HD1 RGL 38 7YF H4 H4 H 0 1 N N N 0.951 -35.416 -23.364 5.936 -0.645 -0.277 HD2 RGL 39 7YF H9 H9 H 0 1 N N N 0.434 -35.378 -26.068 4.907 1.929 -0.819 HE RGL 40 7YF H10 H10 H 0 1 N N N -0.469 -37.360 -23.381 6.446 3.741 -0.959 HH11 RGL 41 7YF H11 H11 H 0 1 N N N -0.697 -38.775 -24.353 7.962 3.613 -0.246 HH12 RGL 42 7YF H12 H12 H 0 1 N N N -0.421 -38.637 -26.387 8.524 1.657 0.867 HH21 RGL 43 # 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 7YF O1 C1 DOUB N N 1 7YF C1 C2 SING N N 2 7YF C1 N1 SING N N 3 7YF C2 C3 DOUB N N 4 7YF N1 C4 SING N N 5 7YF C3 C4 SING N N 6 7YF C4 C5 SING N N 7 7YF C5 O2 DOUB N N 8 7YF C5 N2 SING N N 9 7YF N5 C13 DOUB N N 10 7YF N2 C6 SING N N 11 7YF O3 C7 DOUB N N 12 7YF C13 N4 SING N N 13 7YF C13 N6 SING N N 14 7YF N4 C12 SING N N 15 7YF C6 C7 SING N N 16 7YF C7 N3 SING N N 17 7YF C11 C12 SING N N 18 7YF C11 C10 SING N N 19 7YF N3 C8 SING N N 20 7YF C8 C10 SING N N 21 7YF C8 C9 SING N N 22 7YF O4 C9 DOUB N N 23 7YF C10 H1 SING N N 24 7YF C10 H2 SING N N 25 7YF C12 H3 SING N N 26 7YF C12 H4 SING N N 27 7YF C9 H5 SING N N 28 7YF C8 H6 SING N N 29 7YF C11 H7 SING N N 30 7YF C11 H8 SING N N 31 7YF N4 H9 SING N N 32 7YF N6 H10 SING N N 33 7YF N6 H11 SING N N 34 7YF N5 H12 SING N N 35 7YF N3 H13 SING N N 36 7YF C6 H14 SING N N 37 7YF C6 H15 SING N N 38 7YF N2 H16 SING N N 39 7YF C4 H17 SING N N 40 7YF N1 H18 SING N N 41 7YF C3 H19 SING N N 42 7YF C2 H20 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 7YF InChI InChI 1.03 "InChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1" 7YF InChIKey InChI 1.03 WUOPPCVXHFRAOP-DTWKUNHWSA-N 7YF SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O" 7YF SMILES CACTVS 3.385 "NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O" 7YF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H]1C=CC(=O)N1" 7YF SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCNC(=N)N)C=O" # 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 7YF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-[2-[[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-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 7YF "Create component" 2017-02-14 PDBJ 7YF "Initial release" 2018-07-11 RCSB #