data_7AG # _chem_comp.id 7AG _chem_comp.name "~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-22 _chem_comp.pdbx_modified_date 2016-12-16 _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 448.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AG _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 5LXP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7AG CAY C1 C 0 1 Y N N -24.365 -16.298 -10.148 10.070 0.733 -0.122 CAY 7AG 1 7AG CAZ C2 C 0 1 Y N N -25.258 -17.186 -9.491 11.247 0.837 0.597 CAZ 7AG 2 7AG CBG C3 C 0 1 Y N N -26.078 -16.676 -8.430 11.421 0.092 1.748 CBG 7AG 3 7AG CBF C4 C 0 1 Y N N -25.980 -15.306 -8.074 10.420 -0.757 2.180 CBF 7AG 4 7AG CBE C5 C 0 1 Y N N -25.107 -14.444 -8.750 9.243 -0.861 1.462 CBE 7AG 5 7AG CAX C6 C 0 1 Y N N -24.310 -14.930 -9.771 9.069 -0.116 0.310 CAX 7AG 6 7AG CAW C7 C 0 1 N N R -23.307 -14.250 -10.560 7.787 -0.230 -0.474 CAW 7AG 7 7AG CAE C8 C 0 1 N N N -23.636 -13.207 -11.601 7.599 -1.676 -0.937 CAE 7AG 8 7AG CAV C9 C 0 1 N N N -22.100 -13.694 -9.700 6.609 0.178 0.413 CAV 7AG 9 7AG NAU N1 N 0 1 Y N N -21.876 -14.004 -8.270 5.378 0.183 -0.381 NAU 7AG 10 7AG CAT C10 C 0 1 Y N N -21.915 -15.128 -7.604 4.246 -0.499 -0.093 CAT 7AG 11 7AG NAD N2 N 0 1 Y N N -21.635 -13.176 -7.578 5.186 0.841 -1.471 NAD 7AG 12 7AG NAC N3 N 0 1 Y N N -21.501 -13.404 -6.630 3.999 0.626 -1.916 NAC 7AG 13 7AG CAS C11 C 0 1 Y N N -21.642 -14.676 -6.417 3.369 -0.211 -1.083 CAS 7AG 14 7AG CAR C12 C 0 1 N N N -21.522 -15.483 -5.096 1.960 -0.727 -1.218 CAR 7AG 15 7AG NAQ N4 N 0 1 N N N -20.249 -15.120 -4.456 1.026 0.242 -0.640 NAQ 7AG 16 7AG CAP C13 C 0 1 N N N -19.102 -15.692 -4.681 -0.298 -0.009 -0.649 CAP 7AG 17 7AG OAB O1 O 0 1 N N N -19.019 -16.616 -5.462 -0.716 -1.038 -1.135 OAB 7AG 18 7AG CAO C14 C 0 1 N N N -17.811 -15.164 -3.901 -1.258 0.988 -0.054 CAO 7AG 19 7AG CAN C15 C 0 1 N N N -17.267 -16.332 -3.032 -2.689 0.464 -0.191 CAN 7AG 20 7AG CAM C16 C 0 1 N N N -18.258 -16.657 -1.849 -3.664 1.477 0.412 CAM 7AG 21 7AG CAL C17 C 0 1 N N N -18.309 -15.548 -0.759 -5.073 0.960 0.277 CAL 7AG 22 7AG OBD O2 O 0 1 N N N -17.464 -14.693 -0.703 -5.277 -0.113 -0.251 OBD 7AG 23 7AG NAK N5 N 0 1 N N N -19.373 -15.561 0.100 -6.106 1.690 0.742 NAK 7AG 24 7AG CAJ C18 C 0 1 Y N N -19.587 -14.716 1.147 -7.420 1.257 0.530 CAJ 7AG 25 7AG CAI C19 C 0 1 Y N N -20.881 -14.582 1.728 -7.714 -0.098 0.543 CAI 7AG 26 7AG CBC C20 C 0 1 Y N N -18.503 -14.041 1.824 -8.431 2.185 0.313 CBC 7AG 27 7AG CBB C21 C 0 1 Y N N -18.707 -13.268 2.986 -9.730 1.763 0.104 CBB 7AG 28 7AG CBA C22 C 0 1 Y N N -19.993 -13.147 3.496 -10.032 0.416 0.109 CBA 7AG 29 7AG CAH C23 C 0 1 Y N N -21.124 -13.787 2.896 -9.025 -0.524 0.332 CAH 7AG 30 7AG CAG C24 C 0 1 N N N -22.428 -13.621 3.492 -9.346 -1.967 0.343 CAG 7AG 31 7AG OAF O3 O 0 1 N N N -22.709 -12.572 4.021 -8.467 -2.784 0.537 OAF 7AG 32 7AG NAA N6 N 0 1 N N N -23.317 -14.609 3.380 -10.614 -2.377 0.139 NAA 7AG 33 7AG H1 H1 H 0 1 N N N -23.725 -16.665 -10.937 9.932 1.319 -1.018 H1 7AG 34 7AG H2 H2 H 0 1 N N N -25.318 -18.224 -9.784 12.029 1.501 0.259 H2 7AG 35 7AG H3 H3 H 0 1 N N N -26.763 -17.328 -7.908 12.341 0.172 2.309 H3 7AG 36 7AG H4 H4 H 0 1 N N N -26.588 -14.922 -7.269 10.557 -1.340 3.079 H4 7AG 37 7AG H5 H5 H 0 1 N N N -25.056 -13.401 -8.474 8.461 -1.524 1.799 H5 7AG 38 7AG H6 H6 H 0 1 N N N -22.838 -15.055 -11.145 7.833 0.427 -1.342 H6 7AG 39 7AG H7 H7 H 0 1 N N N -22.706 -12.841 -12.061 6.672 -1.758 -1.504 H7 7AG 40 7AG H8 H8 H 0 1 N N N -24.278 -13.652 -12.376 8.439 -1.967 -1.569 H8 7AG 41 7AG H9 H9 H 0 1 N N N -24.164 -12.368 -11.125 7.554 -2.333 -0.069 H9 7AG 42 7AG H10 H10 H 0 1 N N N -21.189 -14.025 -10.220 6.509 -0.532 1.234 H10 7AG 43 7AG H11 H11 H 0 1 N N N -22.177 -12.598 -9.756 6.786 1.176 0.815 H11 7AG 44 7AG H12 H12 H 0 1 N N N -22.115 -16.134 -7.941 4.076 -1.144 0.757 H12 7AG 45 7AG H13 H13 H 0 1 N N N -22.360 -15.233 -4.429 1.726 -0.873 -2.273 H13 7AG 46 7AG H14 H14 H 0 1 N N N -21.536 -16.561 -5.314 1.869 -1.678 -0.692 H14 7AG 47 7AG H15 H15 H 0 1 N N N -20.266 -14.372 -3.793 1.361 1.066 -0.251 H15 7AG 48 7AG H16 H16 H 0 1 N N N -17.043 -14.845 -4.622 -1.024 1.134 1.001 H16 7AG 49 7AG H17 H17 H 0 1 N N N -18.085 -14.315 -3.257 -1.167 1.939 -0.580 H17 7AG 50 7AG H18 H18 H 0 1 N N N -17.151 -17.227 -3.662 -2.922 0.319 -1.246 H18 7AG 51 7AG H19 H19 H 0 1 N N N -16.289 -16.047 -2.616 -2.779 -0.486 0.335 H19 7AG 52 7AG H20 H20 H 0 1 N N N -19.268 -16.782 -2.266 -3.430 1.622 1.467 H20 7AG 53 7AG H21 H21 H 0 1 N N N -17.938 -17.597 -1.375 -3.573 2.427 -0.114 H21 7AG 54 7AG H22 H22 H 0 1 N N N -20.066 -16.264 -0.057 -5.939 2.515 1.223 H22 7AG 55 7AG H23 H23 H 0 1 N N N -21.711 -15.100 1.271 -6.930 -0.820 0.715 H23 7AG 56 7AG H24 H24 H 0 1 N N N -17.503 -14.132 1.427 -8.201 3.240 0.308 H24 7AG 57 7AG H25 H25 H 0 1 N N N -17.876 -12.778 3.472 -10.512 2.489 -0.064 H25 7AG 58 7AG H26 H26 H 0 1 N N N -20.146 -12.546 4.380 -11.049 0.090 -0.054 H26 7AG 59 7AG H27 H27 H 0 1 N N N -24.243 -14.491 3.739 -11.316 -1.725 -0.016 H27 7AG 60 7AG H28 H28 H 0 1 N N N -23.058 -15.467 2.937 -10.825 -3.324 0.147 H28 7AG 61 # 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 7AG CAE CAW SING N N 1 7AG CAW CAX SING N N 2 7AG CAW CAV SING N N 3 7AG CAY CAX DOUB Y N 4 7AG CAY CAZ SING Y N 5 7AG CAX CBE SING Y N 6 7AG CAV NAU SING N N 7 7AG CAZ CBG DOUB Y N 8 7AG CBE CBF DOUB Y N 9 7AG CBG CBF SING Y N 10 7AG NAU CAT SING Y N 11 7AG NAU NAD SING Y N 12 7AG CAT CAS DOUB Y N 13 7AG NAD NAC DOUB Y N 14 7AG NAC CAS SING Y N 15 7AG CAS CAR SING N N 16 7AG OAB CAP DOUB N N 17 7AG CAR NAQ SING N N 18 7AG CAP NAQ SING N N 19 7AG CAP CAO SING N N 20 7AG CAO CAN SING N N 21 7AG CAN CAM SING N N 22 7AG CAM CAL SING N N 23 7AG CAL OBD DOUB N N 24 7AG CAL NAK SING N N 25 7AG NAK CAJ SING N N 26 7AG CAJ CAI DOUB Y N 27 7AG CAJ CBC SING Y N 28 7AG CAI CAH SING Y N 29 7AG CBC CBB DOUB Y N 30 7AG CAH CAG SING N N 31 7AG CAH CBA DOUB Y N 32 7AG CBB CBA SING Y N 33 7AG NAA CAG SING N N 34 7AG CAG OAF DOUB N N 35 7AG CAY H1 SING N N 36 7AG CAZ H2 SING N N 37 7AG CBG H3 SING N N 38 7AG CBF H4 SING N N 39 7AG CBE H5 SING N N 40 7AG CAW H6 SING N N 41 7AG CAE H7 SING N N 42 7AG CAE H8 SING N N 43 7AG CAE H9 SING N N 44 7AG CAV H10 SING N N 45 7AG CAV H11 SING N N 46 7AG CAT H12 SING N N 47 7AG CAR H13 SING N N 48 7AG CAR H14 SING N N 49 7AG NAQ H15 SING N N 50 7AG CAO H16 SING N N 51 7AG CAO H17 SING N N 52 7AG CAN H18 SING N N 53 7AG CAN H19 SING N N 54 7AG CAM H20 SING N N 55 7AG CAM H21 SING N N 56 7AG NAK H22 SING N N 57 7AG CAI H23 SING N N 58 7AG CBC H24 SING N N 59 7AG CBB H25 SING N N 60 7AG CBA H26 SING N N 61 7AG NAA H27 SING N N 62 7AG NAA H28 SING N N 63 # 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 7AG InChI InChI 1.03 "InChI=1S/C24H28N6O3/c1-17(18-7-3-2-4-8-18)15-30-16-21(28-29-30)14-26-22(31)11-6-12-23(32)27-20-10-5-9-19(13-20)24(25)33/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H2,25,33)(H,26,31)(H,27,32)/t17-/m0/s1" 7AG InChIKey InChI 1.03 SWMTYUKJYOOTOO-KRWDZBQOSA-N 7AG SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3" 7AG SMILES CACTVS 3.385 "C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3" 7AG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3" 7AG SMILES "OpenEye OEToolkits" 2.0.5 "CC(Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3" # 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 7AG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AG "Create component" 2016-09-22 EBI 7AG "Initial release" 2016-12-21 RCSB #