data_1DC # _chem_comp.id 1DC _chem_comp.name "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-17 _chem_comp.pdbx_modified_date 2014-02-14 _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 322.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DC _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 4L6Z _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 1DC CAH CAH C 0 1 Y N N 23.820 -0.875 14.461 4.799 1.329 -0.479 CAH 1DC 1 1DC CAF CAF C 0 1 Y N N 24.371 0.063 13.564 5.765 2.250 -0.120 CAF 1DC 2 1DC NAN NAN N 0 1 Y N N 24.877 -0.392 12.315 6.759 1.910 0.677 NAN 1DC 3 1DC CAG CAG C 0 1 Y N N 24.835 -1.786 12.010 6.873 0.688 1.160 CAG 1DC 4 1DC CAI CAI C 0 1 Y N N 24.298 -2.692 12.943 5.946 -0.286 0.845 CAI 1DC 5 1DC CAS CAS C 0 1 Y N N 23.776 -2.250 14.162 4.883 0.036 0.014 CAS 1DC 6 1DC CAX CAX C 0 1 N N S 23.236 -3.164 15.106 3.851 -0.998 -0.354 CAX 1DC 7 1DC CAA CAA C 0 1 N N N 24.408 -3.943 15.712 4.153 -1.548 -1.749 CAA 1DC 8 1DC NAP NAP N 0 1 N N N 22.296 -4.162 14.543 2.521 -0.384 -0.349 NAP 1DC 9 1DC CAR CAR C 0 1 N N N 21.052 -3.886 14.083 1.427 -1.145 -0.145 CAR 1DC 10 1DC OAB OAB O 0 1 N N N 20.582 -2.749 14.006 1.544 -2.339 0.034 OAB 1DC 11 1DC CAL CAL C 0 1 N N N 20.291 -5.106 13.531 0.059 -0.513 -0.140 CAL 1DC 12 1DC CAM CAM C 0 1 N N N 18.913 -4.613 13.033 -0.999 -1.589 0.110 CAM 1DC 13 1DC CAT CAT C 0 1 N N N 18.103 -5.590 12.376 -2.367 -0.957 0.115 CAT 1DC 14 1DC NAO NAO N 0 1 N N N 18.502 -6.827 12.028 -2.454 0.324 -0.080 NAO 1DC 15 1DC CAV CAV C 0 1 Y N N 17.666 -7.668 11.376 -3.652 0.961 -0.089 CAV 1DC 16 1DC CAJ CAJ C 0 1 Y N N 18.098 -8.944 11.086 -3.746 2.339 -0.298 CAJ 1DC 17 1DC CAD CAD C 0 1 Y N N 17.267 -9.856 10.424 -4.982 2.945 -0.299 CAD 1DC 18 1DC CAE CAE C 0 1 Y N N 15.995 -9.469 10.063 -6.139 2.204 -0.095 CAE 1DC 19 1DC CAK CAK C 0 1 Y N N 15.527 -8.186 10.395 -6.071 0.844 0.114 CAK 1DC 20 1DC CAW CAW C 0 1 Y N N 16.353 -7.297 11.056 -4.830 0.211 0.118 CAW 1DC 21 1DC CAU CAU C 0 1 N N N 15.926 -6.017 11.379 -4.696 -1.237 0.336 CAU 1DC 22 1DC OAC OAC O 0 1 N N N 14.793 -5.603 11.139 -5.671 -1.942 0.522 OAC 1DC 23 1DC NAQ NAQ N 0 1 N N N 16.808 -5.194 12.035 -3.446 -1.757 0.318 NAQ 1DC 24 1DC H1 H1 H 0 1 N N N 23.421 -0.529 15.403 3.988 1.614 -1.132 H1 1DC 25 1DC H2 H2 H 0 1 N N N 24.408 1.111 13.821 5.705 3.261 -0.497 H2 1DC 26 1DC H3 H3 H 0 1 N N N 25.215 -2.145 11.065 7.701 0.447 1.810 H3 1DC 27 1DC H4 H4 H 0 1 N N N 24.289 -3.747 12.713 6.045 -1.285 1.243 H4 1DC 28 1DC H5 H5 H 0 1 N N N 22.732 -2.613 15.914 3.877 -1.812 0.371 H5 1DC 29 1DC H6 H6 H 0 1 N N N 24.027 -4.664 16.451 5.143 -2.005 -1.753 H6 1DC 30 1DC H7 H7 H 0 1 N N N 24.941 -4.482 14.915 3.407 -2.296 -2.015 H7 1DC 31 1DC H8 H8 H 0 1 N N N 25.098 -3.242 16.205 4.127 -0.734 -2.474 H8 1DC 32 1DC H9 H9 H 0 1 N N N 22.604 -5.112 14.499 2.427 0.571 -0.492 H9 1DC 33 1DC H10 H10 H 0 1 N N N 20.157 -5.855 14.325 0.008 0.237 0.649 H10 1DC 34 1DC H11 H11 H 0 1 N N N 20.853 -5.553 12.698 -0.125 -0.039 -1.104 H11 1DC 35 1DC H12 H12 H 0 1 N N N 19.085 -3.787 12.327 -0.948 -2.339 -0.679 H12 1DC 36 1DC H13 H13 H 0 1 N N N 18.353 -4.241 13.903 -0.814 -2.063 1.074 H13 1DC 37 1DC H14 H14 H 0 1 N N N 19.094 -9.246 11.374 -2.854 2.926 -0.458 H14 1DC 38 1DC H15 H15 H 0 1 N N N 17.619 -10.852 10.199 -5.054 4.011 -0.461 H15 1DC 39 1DC H16 H16 H 0 1 N N N 15.356 -10.153 9.524 -7.099 2.697 -0.099 H16 1DC 40 1DC H17 H17 H 0 1 N N N 14.521 -7.895 10.133 -6.973 0.272 0.273 H17 1DC 41 1DC H18 H18 H 0 1 N N N 16.510 -4.271 12.279 -3.319 -2.709 0.458 H18 1DC 42 # 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 1DC CAE CAK DOUB Y N 1 1DC CAE CAD SING Y N 2 1DC CAK CAW SING Y N 3 1DC CAD CAJ DOUB Y N 4 1DC CAW CAV DOUB Y N 5 1DC CAW CAU SING N N 6 1DC CAJ CAV SING Y N 7 1DC OAC CAU DOUB N N 8 1DC CAV NAO SING N N 9 1DC CAU NAQ SING N N 10 1DC CAG NAN DOUB Y N 11 1DC CAG CAI SING Y N 12 1DC NAO CAT DOUB N N 13 1DC NAQ CAT SING N N 14 1DC NAN CAF SING Y N 15 1DC CAT CAM SING N N 16 1DC CAI CAS DOUB Y N 17 1DC CAM CAL SING N N 18 1DC CAL CAR SING N N 19 1DC CAF CAH DOUB Y N 20 1DC OAB CAR DOUB N N 21 1DC CAR NAP SING N N 22 1DC CAS CAH SING Y N 23 1DC CAS CAX SING N N 24 1DC NAP CAX SING N N 25 1DC CAX CAA SING N N 26 1DC CAH H1 SING N N 27 1DC CAF H2 SING N N 28 1DC CAG H3 SING N N 29 1DC CAI H4 SING N N 30 1DC CAX H5 SING N N 31 1DC CAA H6 SING N N 32 1DC CAA H7 SING N N 33 1DC CAA H8 SING N N 34 1DC NAP H9 SING N N 35 1DC CAL H10 SING N N 36 1DC CAL H11 SING N N 37 1DC CAM H12 SING N N 38 1DC CAM H13 SING N N 39 1DC CAJ H14 SING N N 40 1DC CAD H15 SING N N 41 1DC CAE H16 SING N N 42 1DC CAK H17 SING N N 43 1DC NAQ H18 SING N N 44 # 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 1DC SMILES ACDLabs 12.01 "O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3" 1DC InChI InChI 1.03 "InChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1" 1DC InChIKey InChI 1.03 WHSYWXUBGUCCCU-LBPRGKRZSA-N 1DC SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3" 1DC SMILES CACTVS 3.370 "C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3" 1DC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccncc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" 1DC SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccncc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2" # 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 1DC "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide" 1DC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(1S)-1-pyridin-4-ylethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DC "Create component" 2013-06-17 RCSB 1DC "Initial release" 2014-02-19 RCSB #