data_C1G # _chem_comp.id C1G _chem_comp.name "N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H29 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-08 _chem_comp.pdbx_modified_date 2017-12-22 _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 395.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1G _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 6AY2 _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 C1G C2 C1 C 0 1 N N N -4.107 4.047 41.011 -1.227 0.918 0.866 C2 C1G 1 C1G C4 C2 C 0 1 N N R -6.385 5.007 41.015 -3.119 -0.504 1.447 C4 C1G 2 C1G C5 C3 C 0 1 N N N -7.139 3.842 41.831 -2.523 -1.906 1.580 C5 C1G 3 C1G C6 C4 C 0 1 Y N N -7.334 5.586 39.990 -4.547 -0.607 0.978 C6 C1G 4 C1G C7 C5 C 0 1 Y N N -8.044 4.783 39.118 -5.624 -0.504 1.842 C7 C1G 5 C1G C8 C6 C 0 1 Y N N -8.840 5.431 38.269 -6.821 -0.618 1.264 C8 C1G 6 C1G C11 C7 C 0 1 N N N -2.912 3.476 40.279 -0.493 1.807 -0.104 C11 C1G 7 C1G C12 C8 C 0 1 N N N -2.317 2.252 41.003 -1.381 2.888 -0.742 C12 C1G 8 C1G C15 C9 C 0 1 N N N -1.915 4.585 39.977 0.326 1.032 -1.104 C15 C1G 9 C1G C18 C10 C 0 1 N N S -0.109 6.112 40.769 1.781 -0.836 -1.680 C18 C1G 10 C1G C19 C11 C 0 1 N N N 0.240 6.699 42.140 2.988 -1.502 -1.016 C19 C1G 11 C1G C21 C12 C 0 1 N N N 0.217 8.786 43.597 5.199 -1.096 0.074 C21 C1G 12 C1G N22 N1 N 0 1 N N N 1.185 9.873 43.756 6.161 -0.069 0.482 N22 C1G 13 C1G C23 C13 C 0 1 N N N 1.588 10.234 44.991 7.308 -0.425 1.092 C23 C1G 14 C1G O25 O1 O 0 1 N N N 1.294 9.550 45.952 7.545 -1.599 1.304 O25 C1G 15 C1G O1 O2 O 0 1 N N N -4.046 4.145 42.224 -0.819 0.792 2.001 O1 C1G 16 C1G N3 N2 N 0 1 N N N -5.211 4.447 40.329 -2.341 0.268 0.474 N3 C1G 17 C1G S9 S1 S 0 1 Y N N -8.725 7.162 38.553 -6.620 -0.871 -0.465 S9 C1G 18 C1G C10 C14 C 0 1 Y N N -7.561 6.897 39.850 -4.870 -0.800 -0.302 C10 C1G 19 C1G C13 C15 C 0 1 N N N -2.304 1.478 39.682 -0.190 3.848 -0.587 C13 C1G 20 C1G C14 C16 C 0 1 N N N -3.274 2.526 39.116 0.279 2.952 0.572 C14 C1G 21 C1G O16 O3 O 0 1 N N N -1.870 5.099 38.870 0.312 1.347 -2.274 O16 C1G 22 C1G N17 N3 N 0 1 N N N -1.085 5.023 40.955 1.075 -0.012 -0.696 N17 C1G 23 C1G C20 C17 C 0 1 N N N 0.302 8.218 42.176 3.992 -0.430 -0.590 C20 C1G 24 C1G N24 N4 N 0 1 N N N 2.315 11.356 45.160 8.193 0.520 1.467 N24 C1G 25 C1G C26 C18 C 0 1 N N N 1.195 5.640 40.128 0.836 -1.912 -2.217 C26 C1G 26 C1G N27 N5 N 0 1 N N N 2.337 6.490 40.483 -0.378 -1.277 -2.748 N27 C1G 27 C1G H1 H1 H 0 1 N N N -6.078 5.790 41.724 -3.090 -0.003 2.414 H1 C1G 28 C1G H2 H2 H 0 1 N N N -6.455 3.416 42.579 -3.102 -2.480 2.304 H2 C1G 29 C1G H3 H3 H 0 1 N N N -8.021 4.261 42.338 -2.552 -2.407 0.612 H3 C1G 30 C1G H4 H4 H 0 1 N N N -7.457 3.053 41.134 -1.490 -1.831 1.919 H4 C1G 31 C1G H5 H5 H 0 1 N N N -7.960 3.706 39.124 -5.504 -0.343 2.903 H5 C1G 32 C1G H6 H6 H 0 1 N N N -9.462 4.964 37.520 -7.769 -0.566 1.780 H6 C1G 33 C1G H7 H7 H 0 1 N N N -2.976 1.820 41.770 -1.643 2.682 -1.780 H7 C1G 34 C1G H8 H8 H 0 1 N N N -1.319 2.425 41.432 -2.244 3.160 -0.134 H8 C1G 35 C1G H9 H9 H 0 1 N N N -0.550 6.902 40.144 2.121 -0.207 -2.503 H9 C1G 36 C1G H10 H10 H 0 1 N N N -0.523 6.369 42.860 2.658 -2.060 -0.140 H10 C1G 37 C1G H11 H11 H 0 1 N N N 1.223 6.307 42.442 3.461 -2.183 -1.723 H11 C1G 38 C1G H12 H12 H 0 1 N N N -0.798 9.172 43.776 5.672 -1.777 -0.633 H12 C1G 39 C1G H13 H13 H 0 1 N N N 0.440 7.990 44.322 4.869 -1.654 0.951 H13 C1G 40 C1G H14 H14 H 0 1 N N N 1.546 10.346 42.952 5.971 0.867 0.313 H14 C1G 41 C1G H15 H15 H 0 1 N N N -5.226 4.358 39.333 -2.626 0.310 -0.452 H15 C1G 42 C1G H16 H16 H 0 1 N N N -7.101 7.675 40.442 -4.165 -0.903 -1.113 H16 C1G 43 C1G H17 H17 H 0 1 N N N -2.717 0.461 39.745 0.487 3.846 -1.441 H17 C1G 44 C1G H18 H18 H 0 1 N N N -1.325 1.445 39.182 -0.475 4.852 -0.276 H18 C1G 45 C1G H19 H19 H 0 1 N N N -2.997 2.906 38.121 -0.129 3.242 1.541 H19 C1G 46 C1G H20 H20 H 0 1 N N N -4.327 2.207 39.106 1.358 2.797 0.596 H20 C1G 47 C1G H21 H21 H 0 1 N N N -1.138 4.583 41.852 1.146 -0.218 0.249 H21 C1G 48 C1G H22 H22 H 0 1 N N N 1.252 8.541 41.725 4.322 0.128 -1.467 H22 C1G 49 C1G H23 H23 H 0 1 N N N -0.537 8.617 41.588 3.519 0.252 0.117 H23 C1G 50 C1G H24 H24 H 0 1 N N N 2.613 11.626 46.076 8.004 1.456 1.298 H24 C1G 51 C1G H25 H25 H 0 1 N N N 2.557 11.919 44.370 9.019 0.263 1.906 H25 C1G 52 C1G H26 H26 H 0 1 N N N 1.074 5.650 39.035 1.332 -2.468 -3.013 H26 C1G 53 C1G H27 H27 H 0 1 N N N 1.402 4.613 40.464 0.566 -2.594 -1.411 H27 C1G 54 C1G H28 H28 H 0 1 N N N 3.163 6.141 40.041 -0.150 -0.592 -3.453 H28 C1G 55 C1G H29 H29 H 0 1 N N N 2.164 7.426 40.175 -1.019 -1.968 -3.109 H29 C1G 56 # 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 C1G C8 S9 SING Y N 1 C1G C8 C7 DOUB Y N 2 C1G S9 C10 SING Y N 3 C1G O16 C15 DOUB N N 4 C1G C14 C13 SING N N 5 C1G C14 C11 SING N N 6 C1G C7 C6 SING Y N 7 C1G C13 C12 SING N N 8 C1G C10 C6 DOUB Y N 9 C1G C15 C11 SING N N 10 C1G C15 N17 SING N N 11 C1G C6 C4 SING N N 12 C1G C26 N27 SING N N 13 C1G C26 C18 SING N N 14 C1G C11 C12 SING N N 15 C1G C11 C2 SING N N 16 C1G N3 C2 SING N N 17 C1G N3 C4 SING N N 18 C1G C18 N17 SING N N 19 C1G C18 C19 SING N N 20 C1G C2 O1 DOUB N N 21 C1G C4 C5 SING N N 22 C1G C19 C20 SING N N 23 C1G C20 C21 SING N N 24 C1G C21 N22 SING N N 25 C1G N22 C23 SING N N 26 C1G C23 N24 SING N N 27 C1G C23 O25 DOUB N N 28 C1G C4 H1 SING N N 29 C1G C5 H2 SING N N 30 C1G C5 H3 SING N N 31 C1G C5 H4 SING N N 32 C1G C7 H5 SING N N 33 C1G C8 H6 SING N N 34 C1G C12 H7 SING N N 35 C1G C12 H8 SING N N 36 C1G C18 H9 SING N N 37 C1G C19 H10 SING N N 38 C1G C19 H11 SING N N 39 C1G C21 H12 SING N N 40 C1G C21 H13 SING N N 41 C1G N22 H14 SING N N 42 C1G N3 H15 SING N N 43 C1G C10 H16 SING N N 44 C1G C13 H17 SING N N 45 C1G C13 H18 SING N N 46 C1G C14 H19 SING N N 47 C1G C14 H20 SING N N 48 C1G N17 H21 SING N N 49 C1G C20 H22 SING N N 50 C1G C20 H23 SING N N 51 C1G N24 H24 SING N N 52 C1G N24 H25 SING N N 53 C1G C26 H26 SING N N 54 C1G C26 H27 SING N N 55 C1G N27 H28 SING N N 56 C1G N27 H29 SING N N 57 # 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 C1G SMILES ACDLabs 12.01 "C(=O)(C1(CCC1)C(NC(CCCNC(N)=O)CN)=O)NC(C)c2ccsc2" C1G InChI InChI 1.03 "InChI=1S/C18H29N5O3S/c1-12(13-5-9-27-11-13)22-15(24)18(6-3-7-18)16(25)23-14(10-19)4-2-8-21-17(20)26/h5,9,11-12,14H,2-4,6-8,10,19H2,1H3,(H,22,24)(H,23,25)(H3,20,21,26)/t12-,14+/m1/s1" C1G InChIKey InChI 1.03 QWGHBARYVOPELP-OCCSQVGLSA-N C1G SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)C1(CCC1)C(=O)N[C@H](CN)CCCNC(N)=O)c2cscc2" C1G SMILES CACTVS 3.385 "C[CH](NC(=O)C1(CCC1)C(=O)N[CH](CN)CCCNC(N)=O)c2cscc2" C1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccsc1)NC(=O)C2(CCC2)C(=O)N[C@@H](CCCNC(=O)N)CN" C1G SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccsc1)NC(=O)C2(CCC2)C(=O)NC(CCCNC(=O)N)CN" # 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 C1G "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide" C1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}1'-[(2~{S})-5-(aminocarbonylamino)-1-azanyl-pentan-2-yl]-~{N}1-[(1~{R})-1-thiophen-3-ylethyl]cyclobutane-1,1-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C1G "Create component" 2017-09-08 RCSB C1G "Initial release" 2017-12-27 RCSB #