data_NZN # _chem_comp.id NZN _chem_comp.name "N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-09-30 _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 322.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZN _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 5IYT _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 NZN O28 O1 O 0 1 N N N 0.705 -4.458 -1.235 -4.519 1.791 -0.045 O28 NZN 1 NZN C27 C1 C 0 1 N N N -0.352 -4.387 -1.849 -4.760 0.603 -0.015 C27 NZN 2 NZN N29 N1 N 0 1 N N N -0.889 -3.318 -2.232 -6.037 0.175 0.028 N29 NZN 3 NZN C30 C2 C 0 1 N N N -0.463 -1.949 -2.035 -7.135 1.145 0.038 C30 NZN 4 NZN C31 C3 C 0 1 N N N -0.963 -1.544 -0.669 -8.471 0.402 0.088 C31 NZN 5 NZN C26 C4 C 0 1 N N N -1.124 -5.615 -2.249 -3.631 -0.395 -0.031 C26 NZN 6 NZN C23 C5 C 0 1 N N N -1.054 -6.674 -1.121 -2.294 0.347 -0.087 C23 NZN 7 NZN C22 C6 C 0 1 N N N -1.754 -6.267 0.184 -1.165 -0.650 -0.104 C22 NZN 8 NZN O24 O2 O 0 1 N N N -2.746 -5.564 0.163 -1.406 -1.839 -0.073 O24 NZN 9 NZN N21 N2 N 0 1 N N N -1.206 -6.753 1.309 0.112 -0.222 -0.152 N21 NZN 10 NZN C16 C7 C 0 1 N N N -1.487 -6.646 2.665 1.146 -1.128 -0.058 C16 NZN 11 NZN C17 C8 C 0 1 N N N -0.626 -7.330 3.490 1.021 -2.485 -0.020 C17 NZN 12 NZN C18 C9 C 0 1 N N N -1.107 -7.079 4.760 2.309 -3.038 0.076 C18 NZN 13 NZN O20 O3 O 0 1 N N N -0.595 -7.529 5.846 2.577 -4.226 0.133 O20 NZN 14 NZN N19 N3 N 0 1 N N N -2.192 -6.303 4.778 3.197 -2.024 0.095 N19 NZN 15 NZN N15 N4 N 0 1 N N N -2.438 -6.039 3.417 2.481 -0.823 0.006 N15 NZN 16 NZN C3 C10 C 0 1 N N N -3.628 -5.151 3.368 3.058 0.524 -0.012 C3 NZN 17 NZN C2 C11 C 0 1 N N N -4.903 -5.824 2.865 3.909 0.706 -1.286 C2 NZN 18 NZN C4 C12 C 0 1 N N N -3.329 -3.857 2.618 3.944 0.711 1.190 C4 NZN 19 NZN C5 C13 C 0 1 N N N -3.789 -2.662 3.453 3.917 2.156 1.723 C5 NZN 20 NZN C6 C14 C 0 1 N N N -5.233 -2.751 3.986 3.946 3.208 0.598 C6 NZN 21 NZN C7 C15 C 0 1 N N N -6.211 -3.670 3.230 4.909 2.850 -0.502 C7 NZN 22 NZN C1 C16 C 0 1 N N N -6.101 -5.162 3.551 4.130 2.107 -1.610 C1 NZN 23 NZN H1 H1 H 0 1 N N N -1.737 -3.430 -2.750 -6.229 -0.776 0.052 H1 NZN 24 NZN H2 H2 H 0 1 N N N 0.634 -1.882 -2.075 -7.043 1.788 0.913 H2 NZN 25 NZN H3 H3 H 0 1 N N N -0.898 -1.299 -2.808 -7.091 1.752 -0.866 H3 NZN 26 NZN H4 H4 H 0 1 N N N -0.667 -0.505 -0.463 -8.515 -0.206 0.992 H4 NZN 27 NZN H5 H5 H 0 1 N N N -2.060 -1.625 -0.641 -9.288 1.124 0.096 H5 NZN 28 NZN H6 H6 H 0 1 N N N -0.527 -2.207 0.092 -8.563 -0.241 -0.787 H6 NZN 29 NZN H7 H7 H 0 1 N N N -2.175 -5.343 -2.429 -3.670 -1.004 0.872 H7 NZN 30 NZN H8 H8 H 0 1 N N N -0.691 -6.034 -3.170 -3.726 -1.038 -0.906 H8 NZN 31 NZN H9 H9 H 0 1 N N N -1.524 -7.598 -1.489 -2.254 0.956 -0.991 H9 NZN 32 NZN H10 H10 H 0 1 N N N 0.006 -6.866 -0.896 -2.198 0.990 0.788 H10 NZN 33 NZN H11 H11 H 0 1 N N N -0.408 -7.327 1.128 0.303 0.723 -0.252 H11 NZN 34 NZN H12 H12 H 0 1 N N N 0.230 -7.926 3.210 0.094 -3.038 -0.056 H12 NZN 35 NZN H13 H13 H 0 1 N N N -2.709 -5.984 5.572 4.161 -2.111 0.157 H13 NZN 36 NZN H14 H14 H 0 1 N N N -3.835 -4.855 4.407 2.259 1.265 0.003 H14 NZN 37 NZN H15 H15 H 0 1 N N N -4.984 -5.700 1.775 4.874 0.221 -1.138 H15 NZN 38 NZN H16 H16 H 0 1 N N N -4.879 -6.896 3.111 3.399 0.227 -2.122 H16 NZN 39 NZN H17 H17 H 0 1 N N N -2.247 -3.781 2.436 3.613 0.037 1.980 H17 NZN 40 NZN H18 H18 H 0 1 N N N -3.864 -3.859 1.657 4.968 0.454 0.916 H18 NZN 41 NZN H19 H19 H 0 1 N N N -3.113 -2.569 4.316 3.011 2.297 2.312 H19 NZN 42 NZN H20 H20 H 0 1 N N N -3.712 -1.760 2.828 4.782 2.309 2.369 H20 NZN 43 NZN H21 H21 H 0 1 N N N -5.654 -1.735 3.969 2.946 3.299 0.174 H21 NZN 44 NZN H22 H22 H 0 1 N N N -5.180 -3.109 5.025 4.238 4.169 1.021 H22 NZN 45 NZN H23 H23 H 0 1 N N N -6.031 -3.542 2.152 5.351 3.759 -0.911 H23 NZN 46 NZN H24 H24 H 0 1 N N N -7.234 -3.347 3.472 5.694 2.203 -0.109 H24 NZN 47 NZN H25 H25 H 0 1 N N N -7.021 -5.663 3.215 4.693 2.170 -2.541 H25 NZN 48 NZN H26 H26 H 0 1 N N N -5.994 -5.281 4.639 3.164 2.594 -1.750 H26 NZN 49 # 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 NZN C26 C27 SING N N 1 NZN C26 C23 SING N N 2 NZN N29 C30 SING N N 3 NZN N29 C27 SING N N 4 NZN C30 C31 SING N N 5 NZN C27 O28 DOUB N N 6 NZN C23 C22 SING N N 7 NZN O24 C22 DOUB N N 8 NZN C22 N21 SING N N 9 NZN N21 C16 SING N N 10 NZN C4 C3 SING N N 11 NZN C4 C5 SING N N 12 NZN C16 N15 SING N N 13 NZN C16 C17 DOUB N N 14 NZN C2 C3 SING N N 15 NZN C2 C1 SING N N 16 NZN C7 C1 SING N N 17 NZN C7 C6 SING N N 18 NZN C3 N15 SING N N 19 NZN N15 N19 SING N N 20 NZN C5 C6 SING N N 21 NZN C17 C18 SING N N 22 NZN C18 N19 SING N N 23 NZN C18 O20 DOUB N N 24 NZN N29 H1 SING N N 25 NZN C30 H2 SING N N 26 NZN C30 H3 SING N N 27 NZN C31 H4 SING N N 28 NZN C31 H5 SING N N 29 NZN C31 H6 SING N N 30 NZN C26 H7 SING N N 31 NZN C26 H8 SING N N 32 NZN C23 H9 SING N N 33 NZN C23 H10 SING N N 34 NZN N21 H11 SING N N 35 NZN C17 H12 SING N N 36 NZN N19 H13 SING N N 37 NZN C3 H14 SING N N 38 NZN C2 H15 SING N N 39 NZN C2 H16 SING N N 40 NZN C4 H17 SING N N 41 NZN C4 H18 SING N N 42 NZN C5 H19 SING N N 43 NZN C5 H20 SING N N 44 NZN C6 H21 SING N N 45 NZN C6 H22 SING N N 46 NZN C7 H23 SING N N 47 NZN C7 H24 SING N N 48 NZN C1 H25 SING N N 49 NZN C1 H26 SING N N 50 # 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 NZN SMILES ACDLabs 12.01 "O=C(NCC)CCC(NC=1N(NC(C=1)=O)C2CCCCCC2)=O" NZN InChI InChI 1.03 "InChI=1S/C16H26N4O3/c1-2-17-14(21)9-10-15(22)18-13-11-16(23)19-20(13)12-7-5-3-4-6-8-12/h11-12H,2-10H2,1H3,(H,17,21)(H,18,22)(H,19,23)" NZN InChIKey InChI 1.03 LPNCMHPJRSJOIM-UHFFFAOYSA-N NZN SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2" NZN SMILES CACTVS 3.385 "CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2" NZN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2" NZN SMILES "OpenEye OEToolkits" 2.0.4 "CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2" # 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 NZN "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-(2-cycloheptyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)-N~4~-ethylbutanediamide" NZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}'-(2-cycloheptyl-5-oxidanylidene-1~{H}-pyrazol-3-yl)-~{N}-ethyl-butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NZN "Create component" 2016-03-24 EBI NZN "Initial release" 2016-10-05 RCSB #