data_YCL # _chem_comp.id YCL _chem_comp.name "2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms o-Cl-amidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 354.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YCL _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 3B1T _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 YCL CL CL CL 0 0 N Y N -26.167 8.357 -21.147 7.684 -1.482 0.293 CL YCL 1 YCL C1 C1 C 0 1 N N N -26.284 20.044 -21.723 -4.714 -0.744 1.246 C1 YCL 2 YCL O1 O1 O 0 1 N N N -25.549 20.816 -21.065 -4.991 -1.406 2.386 O1 YCL 3 YCL O2 O2 O 0 1 N N N -27.316 19.538 -21.227 -4.980 0.438 1.151 O2 YCL 4 YCL NAA NAA N 0 1 N N N -21.790 15.623 -22.901 -0.843 4.432 -0.126 NAA YCL 5 YCL NAC NAC N 0 1 N N N -23.498 9.350 -19.169 5.838 0.449 -0.593 NAC YCL 6 YCL OAE OAE O 0 1 N N N -21.474 15.151 -20.748 -2.195 3.074 -1.243 OAE YCL 7 YCL OAF OAF O 0 1 N N N -23.630 18.470 -21.537 -2.695 0.772 1.104 OAF YCL 8 YCL CAH CAH C 0 1 Y N N -26.120 20.246 -25.511 -4.075 -3.261 -1.469 CAH YCL 9 YCL CAI CAI C 0 1 Y N N -26.460 20.486 -24.174 -4.670 -2.602 -0.410 CAI YCL 10 YCL CAJ CAJ C 0 1 Y N N -25.201 19.250 -25.824 -2.896 -2.788 -2.015 CAJ YCL 11 YCL CAK CAK C 0 1 Y N N -25.893 19.728 -23.144 -4.082 -1.453 0.114 CAK YCL 12 YCL CAL CAL C 0 1 Y N N -24.632 18.491 -24.796 -2.298 -1.649 -1.508 CAL YCL 13 YCL CAM CAM C 0 1 N N N -23.773 12.991 -21.669 1.685 0.858 0.239 CAM YCL 14 YCL CAN CAN C 0 1 N N N -23.973 12.098 -20.437 3.152 0.903 -0.191 CAN YCL 15 YCL CAO CAO C 0 1 N N N -24.525 14.322 -21.591 0.931 2.028 -0.397 CAO YCL 16 YCL CAP CAP C 0 1 N N N -24.380 8.337 -21.175 5.955 -1.535 0.800 CAP YCL 17 YCL NAR NAR N 0 1 N N N -24.228 10.750 -20.931 3.874 -0.217 0.417 NAR YCL 18 YCL NAS NAS N 0 1 N N N -24.373 16.540 -22.432 -1.167 0.776 -0.507 NAS YCL 19 YCL CAU CAU C 0 1 N N N -22.236 15.449 -21.665 -1.252 3.201 -0.491 CAU YCL 20 YCL CAV CAV C 0 1 N N N -24.004 9.552 -20.378 5.212 -0.383 0.174 CAV YCL 21 YCL CAW CAW C 0 1 N N N -24.287 17.879 -22.395 -2.246 0.247 0.104 CAW YCL 22 YCL CAX CAX C 0 1 Y N N -24.972 18.715 -23.455 -2.882 -0.972 -0.442 CAX YCL 23 YCL CAZ CAZ C 0 1 N N S -23.729 15.633 -21.464 -0.537 1.983 0.033 CAZ YCL 24 YCL HNAA HNAA H 0 0 N N N -20.817 15.512 -23.102 -1.303 5.216 -0.463 HNAA YCL 25 YCL HNAB HNAB H 0 0 N N N -22.427 15.865 -23.633 -0.088 4.534 0.476 HNAB YCL 26 YCL HNAC HNAC H 0 0 N N N -23.295 10.209 -18.699 5.360 1.191 -0.996 HNAC YCL 27 YCL HAH HAH H 0 1 N N N -26.570 20.833 -26.298 -4.532 -4.154 -1.869 HAH YCL 28 YCL HAI HAI H 0 1 N N N -27.168 21.266 -23.935 -5.591 -2.977 0.012 HAI YCL 29 YCL HAJ HAJ H 0 1 N N N -24.929 19.064 -26.853 -2.439 -3.311 -2.842 HAJ YCL 30 YCL HAL HAL H 0 1 N N N -23.918 17.718 -25.040 -1.377 -1.285 -1.939 HAL YCL 31 YCL HAM HAM H 0 1 N N N -22.699 13.210 -21.762 1.239 -0.082 -0.088 HAM YCL 32 YCL HAMA HAMA H 0 0 N N N -24.138 12.444 -22.551 1.622 0.932 1.324 HAMA YCL 33 YCL HAN HAN H 0 1 N N N -23.073 12.110 -19.805 3.216 0.829 -1.277 HAN YCL 34 YCL HANA HANA H 0 0 N N N -24.825 12.455 -19.840 3.598 1.843 0.135 HANA YCL 35 YCL HAO HAO H 0 1 N N N -25.106 14.403 -22.521 1.377 2.968 -0.070 HAO YCL 36 YCL HAOA HAOA H 0 0 N N N -25.166 14.262 -20.699 0.994 1.954 -1.482 HAOA YCL 37 YCL HAP HAP H 0 1 N N N -23.980 7.418 -20.723 5.509 -2.475 0.474 HAP YCL 38 YCL HAPA HAPA H 0 0 N N N -23.992 8.393 -22.203 5.892 -1.461 1.886 HAPA YCL 39 YCL HNAS HNAS H 0 0 N N N -24.911 16.129 -23.167 -0.808 0.357 -1.306 HNAS YCL 40 YCL HAZ HAZ H 0 1 N N N -23.764 16.051 -20.447 -0.596 1.967 1.122 HAZ YCL 41 YCL HO1 HO1 H 0 1 N N N -25.906 20.926 -20.192 -5.401 -0.899 3.100 HO1 YCL 42 YCL HAR HAR H 0 1 N N N -24.642 10.715 -21.841 3.405 -0.841 0.993 HAR YCL 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 YCL CL CAP SING N N 1 YCL C1 O1 SING N N 2 YCL C1 O2 DOUB N N 3 YCL C1 CAK SING N N 4 YCL NAA CAU SING N N 5 YCL NAC CAV DOUB N N 6 YCL OAE CAU DOUB N N 7 YCL OAF CAW DOUB N N 8 YCL CAH CAI DOUB Y N 9 YCL CAH CAJ SING Y N 10 YCL CAI CAK SING Y N 11 YCL CAJ CAL DOUB Y N 12 YCL CAK CAX DOUB Y N 13 YCL CAL CAX SING Y N 14 YCL CAM CAN SING N N 15 YCL CAM CAO SING N N 16 YCL CAN NAR SING N N 17 YCL CAO CAZ SING N N 18 YCL CAP CAV SING N N 19 YCL NAR CAV SING N N 20 YCL NAS CAW SING N N 21 YCL NAS CAZ SING N N 22 YCL CAU CAZ SING N N 23 YCL CAW CAX SING N N 24 YCL NAA HNAA SING N N 25 YCL NAA HNAB SING N N 26 YCL NAC HNAC SING N N 27 YCL CAH HAH SING N N 28 YCL CAI HAI SING N N 29 YCL CAJ HAJ SING N N 30 YCL CAL HAL SING N N 31 YCL CAM HAM SING N N 32 YCL CAM HAMA SING N N 33 YCL CAN HAN SING N N 34 YCL CAN HANA SING N N 35 YCL CAO HAO SING N N 36 YCL CAO HAOA SING N N 37 YCL CAP HAP SING N N 38 YCL CAP HAPA SING N N 39 YCL NAS HNAS SING N N 40 YCL CAZ HAZ SING N N 41 YCL O1 HO1 SING N N 42 YCL NAR HAR 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 YCL SMILES ACDLabs 12.01 "ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O" YCL InChI InChI 1.03 "InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1" YCL InChIKey InChI 1.03 VUCFCRGOVAAFJN-NSHDSACASA-N YCL SMILES_CANONICAL CACTVS 3.370 "NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O" YCL SMILES CACTVS 3.370 "NC(=O)[CH](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O" YCL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1C(=O)O" YCL SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)C(=O)NC(CCCNC(=N)CCl)C(=O)N)C(=O)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 YCL "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid" YCL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[[(2S)-1-azanyl-5-(2-chloranylethanimidoylamino)-1-oxidanylidene-pentan-2-yl]carbamoyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YCL "Create component" 2011-08-08 PDBJ YCL "Modify synonyms" 2011-10-18 PDBJ YCL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YCL _pdbx_chem_comp_synonyms.name o-Cl-amidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##