data_2GH # _chem_comp.id 2GH _chem_comp.name "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H29 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-16 _chem_comp.pdbx_modified_date 2014-08-29 _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 368.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GH _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 4M7Y _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 2GH OAH OAH O 0 1 N N N -9.172 23.211 -21.431 -4.680 -3.506 -0.848 OAH 2GH 1 2GH PAX PAX P 0 1 N N N -7.775 23.425 -22.173 -4.257 -2.364 0.205 PAX 2GH 2 2GH OAI OAI O 0 1 N N N -7.031 24.738 -21.614 -5.460 -2.123 1.247 OAI 2GH 3 2GH OAF OAF O 0 1 N N N -7.859 23.465 -23.657 -3.046 -2.793 0.939 OAF 2GH 4 2GH OAS OAS O 0 1 N N N -6.854 22.225 -21.653 -3.949 -0.994 -0.584 OAS 2GH 5 2GH CAP CAP C 0 1 N N N -5.590 22.057 -22.259 -3.448 0.179 0.060 CAP 2GH 6 2GH CAW CAW C 0 1 N N N -5.481 20.661 -22.881 -3.268 1.291 -0.975 CAW 2GH 7 2GH CAB CAB C 0 1 N N N -5.618 19.639 -21.723 -2.276 0.835 -2.047 CAB 2GH 8 2GH CAC CAC C 0 1 N N N -4.100 20.543 -23.585 -4.616 1.604 -1.628 CAC 2GH 9 2GH CAV CAV C 0 1 N N R -6.670 20.450 -23.927 -2.732 2.548 -0.285 CAV 2GH 10 2GH OAG OAG O 0 1 N N N -6.653 21.537 -24.883 -3.716 3.050 0.621 OAG 2GH 11 2GH CAU CAU C 0 1 N N N -6.544 19.099 -24.673 -1.477 2.206 0.475 CAU 2GH 12 2GH OAE OAE O 0 1 N N N -6.523 18.017 -24.048 -1.475 2.235 1.688 OAE 2GH 13 2GH NAR NAR N 0 1 N N N -6.481 19.200 -26.014 -0.355 1.869 -0.192 NAR 2GH 14 2GH CAN CAN C 0 1 N N N -6.386 18.012 -26.881 0.836 1.444 0.547 CAN 2GH 15 2GH CAO CAO C 0 1 N N N -4.927 17.511 -26.893 1.960 1.120 -0.441 CAO 2GH 16 2GH CAT CAT C 0 1 N N N -4.900 16.113 -27.513 3.185 0.683 0.319 CAT 2GH 17 2GH OAD OAD O 0 1 N N N -5.225 15.134 -26.849 3.163 0.634 1.531 OAD 2GH 18 2GH NAQ NAQ N 0 1 N N N -4.592 16.049 -28.794 4.307 0.345 -0.348 NAQ 2GH 19 2GH CAM CAM C 0 1 N N N -4.572 14.731 -29.502 5.498 -0.080 0.390 CAM 2GH 20 2GH CAL CAL C 0 1 N N N -4.847 14.916 -30.981 6.622 -0.403 -0.597 CAL 2GH 21 2GH CAK CAK C 0 1 N N N -3.606 15.508 -31.643 7.866 -0.847 0.174 CAK 2GH 22 2GH CAJ CAJ C 0 1 N N N -3.201 14.728 -32.883 8.990 -1.171 -0.813 CAJ 2GH 23 2GH CAA CAA C 0 1 N N N -1.696 14.955 -33.230 10.234 -1.615 -0.042 CAA 2GH 24 2GH H1 H1 H 0 1 N N N -9.866 23.140 -22.076 -4.880 -4.360 -0.442 H1 2GH 25 2GH H2 H2 H 0 1 N N N -6.783 25.296 -22.342 -6.288 -1.839 0.834 H2 2GH 26 2GH H3 H3 H 0 1 N N N -4.804 22.178 -21.499 -4.155 0.504 0.823 H3 2GH 27 2GH H4 H4 H 0 1 N N N -5.460 22.816 -23.045 -2.488 -0.043 0.525 H4 2GH 28 2GH H5 H5 H 0 1 N N N -4.798 19.786 -21.004 -2.708 0.011 -2.614 H5 2GH 29 2GH H6 H6 H 0 1 N N N -6.582 19.788 -21.215 -2.060 1.666 -2.719 H6 2GH 30 2GH H7 H7 H 0 1 N N N -5.571 18.617 -22.128 -1.353 0.505 -1.570 H7 2GH 31 2GH H8 H8 H 0 1 N N N -3.298 20.691 -22.847 -5.305 1.986 -0.874 H8 2GH 32 2GH H9 H9 H 0 1 N N N -4.003 19.545 -24.036 -4.477 2.353 -2.407 H9 2GH 33 2GH H10 H10 H 0 1 N N N -4.022 21.309 -24.370 -5.027 0.695 -2.067 H10 2GH 34 2GH H11 H11 H 0 1 N N N -7.618 20.456 -23.369 -2.508 3.306 -1.035 H11 2GH 35 2GH H12 H12 H 0 1 N N N -7.083 22.296 -24.507 -3.965 2.427 1.317 H12 2GH 36 2GH H13 H13 H 0 1 N N N -6.499 20.107 -26.434 -0.337 1.908 -1.161 H13 2GH 37 2GH H14 H14 H 0 1 N N N -6.693 18.277 -27.904 1.157 2.245 1.212 H14 2GH 38 2GH H15 H15 H 0 1 N N N -7.044 17.220 -26.494 0.602 0.556 1.134 H15 2GH 39 2GH H16 H16 H 0 1 N N N -4.541 17.468 -25.864 1.639 0.319 -1.106 H16 2GH 40 2GH H17 H17 H 0 1 N N N -4.305 18.194 -27.490 2.194 2.008 -1.028 H17 2GH 41 2GH H18 H18 H 0 1 N N N -4.371 16.886 -29.295 4.325 0.384 -1.317 H18 2GH 42 2GH H19 H19 H 0 1 N N N -5.343 14.077 -29.070 5.819 0.722 1.056 H19 2GH 43 2GH H20 H20 H 0 1 N N N -3.583 14.266 -29.373 5.264 -0.968 0.978 H20 2GH 44 2GH H21 H21 H 0 1 N N N -5.699 15.599 -31.116 6.301 -1.205 -1.262 H21 2GH 45 2GH H22 H22 H 0 1 N N N -5.081 13.943 -31.438 6.856 0.484 -1.184 H22 2GH 46 2GH H23 H23 H 0 1 N N N -2.775 15.488 -30.923 8.187 -0.046 0.840 H23 2GH 47 2GH H24 H24 H 0 1 N N N -3.818 16.548 -31.930 7.632 -1.735 0.762 H24 2GH 48 2GH H25 H25 H 0 1 N N N -3.818 15.058 -33.732 8.669 -1.972 -1.478 H25 2GH 49 2GH H26 H26 H 0 1 N N N -3.369 13.656 -32.703 9.224 -0.283 -1.400 H26 2GH 50 2GH H27 H27 H 0 1 N N N -1.436 14.378 -34.130 11.035 -1.845 -0.745 H27 2GH 51 2GH H28 H28 H 0 1 N N N -1.520 16.025 -33.417 10.555 -0.813 0.623 H28 2GH 52 2GH H29 H29 H 0 1 N N N -1.071 14.622 -32.388 10.000 -2.503 0.546 H29 2GH 53 # 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 2GH CAA CAJ SING N N 1 2GH CAJ CAK SING N N 2 2GH CAK CAL SING N N 3 2GH CAL CAM SING N N 4 2GH CAM NAQ SING N N 5 2GH NAQ CAT SING N N 6 2GH CAT CAO SING N N 7 2GH CAT OAD DOUB N N 8 2GH CAO CAN SING N N 9 2GH CAN NAR SING N N 10 2GH NAR CAU SING N N 11 2GH OAG CAV SING N N 12 2GH CAU OAE DOUB N N 13 2GH CAU CAV SING N N 14 2GH CAV CAW SING N N 15 2GH OAF PAX DOUB N N 16 2GH CAC CAW SING N N 17 2GH CAW CAP SING N N 18 2GH CAW CAB SING N N 19 2GH CAP OAS SING N N 20 2GH PAX OAS SING N N 21 2GH PAX OAI SING N N 22 2GH PAX OAH SING N N 23 2GH OAH H1 SING N N 24 2GH OAI H2 SING N N 25 2GH CAP H3 SING N N 26 2GH CAP H4 SING N N 27 2GH CAB H5 SING N N 28 2GH CAB H6 SING N N 29 2GH CAB H7 SING N N 30 2GH CAC H8 SING N N 31 2GH CAC H9 SING N N 32 2GH CAC H10 SING N N 33 2GH CAV H11 SING N N 34 2GH OAG H12 SING N N 35 2GH NAR H13 SING N N 36 2GH CAN H14 SING N N 37 2GH CAN H15 SING N N 38 2GH CAO H16 SING N N 39 2GH CAO H17 SING N N 40 2GH NAQ H18 SING N N 41 2GH CAM H19 SING N N 42 2GH CAM H20 SING N N 43 2GH CAL H21 SING N N 44 2GH CAL H22 SING N N 45 2GH CAK H23 SING N N 46 2GH CAK H24 SING N N 47 2GH CAJ H25 SING N N 48 2GH CAJ H26 SING N N 49 2GH CAA H27 SING N N 50 2GH CAA H28 SING N N 51 2GH CAA H29 SING N N 52 # 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 2GH SMILES ACDLabs 12.01 "O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C)(O)O" 2GH InChI InChI 1.03 "InChI=1S/C14H29N2O7P/c1-4-5-6-8-15-11(17)7-9-16-13(19)12(18)14(2,3)10-23-24(20,21)22/h12,18H,4-10H2,1-3H3,(H,15,17)(H,16,19)(H2,20,21,22)/t12-/m0/s1" 2GH InChIKey InChI 1.03 YNPRWOBMMGRKHD-LBPRGKRZSA-N 2GH SMILES_CANONICAL CACTVS 3.385 "CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" 2GH SMILES CACTVS 3.385 "CCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" 2GH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" 2GH SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)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 2GH "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide" 2GH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(pentylamino)propyl]amino]butyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2GH "Create component" 2013-10-16 RCSB 2GH "Initial release" 2014-09-03 RCSB #