data_NZO # _chem_comp.id NZO _chem_comp.name nocodazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]carbamate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 301.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZO _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 3EE2 _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 NZO O2 O2 O 0 1 N N N 16.024 14.269 40.045 3.675 -1.505 -0.341 O2 NZO 1 NZO C13 C13 C 0 1 N N N 17.211 14.586 40.066 4.485 -0.642 -0.068 C13 NZO 2 NZO O3 O3 O 0 1 N N N 17.590 15.991 40.276 5.798 -0.938 -0.032 O3 NZO 3 NZO C14 C14 C 0 1 N N N 16.819 17.092 39.778 6.173 -2.310 -0.328 C14 NZO 4 NZO N3 N3 N 0 1 N N N 18.170 13.667 39.901 4.071 0.614 0.191 N3 NZO 5 NZO C12 C12 C 0 1 Y N N 18.501 12.736 40.861 2.723 0.920 0.148 C12 NZO 6 NZO N1 N1 N 0 1 Y N N 17.805 12.500 41.994 1.728 0.034 -0.145 N1 NZO 7 NZO C8 C8 C 0 1 Y N N 18.489 11.515 42.633 0.531 0.728 -0.085 C8 NZO 8 NZO C7 C7 C 0 1 Y N N 18.278 10.844 43.843 -0.791 0.377 -0.281 C7 NZO 9 NZO N2 N2 N 0 1 Y N N 19.582 11.958 40.723 2.212 2.102 0.388 N2 NZO 10 NZO C9 C9 C 0 1 Y N N 19.586 11.187 41.834 0.864 2.053 0.255 C9 NZO 11 NZO C10 C10 C 0 1 Y N N 20.463 10.200 42.242 -0.149 3.010 0.396 C10 NZO 12 NZO C11 C11 C 0 1 Y N N 20.251 9.537 43.439 -1.450 2.661 0.195 C11 NZO 13 NZO C6 C6 C 0 1 Y N N 19.165 9.841 44.245 -1.789 1.342 -0.140 C6 NZO 14 NZO C5 C5 C 0 1 N N N 18.979 9.090 45.546 -3.203 0.976 -0.347 C5 NZO 15 NZO O1 O1 O 0 1 N N N 18.400 9.637 46.447 -4.005 1.819 -0.707 O1 NZO 16 NZO C4 C4 C 0 1 Y N N 19.461 7.704 45.807 -3.643 -0.403 -0.121 C4 NZO 17 NZO C3 C3 C 0 1 Y N N 19.629 6.635 44.960 -4.891 -0.894 -0.398 C3 NZO 18 NZO C2 C2 C 0 1 Y N N 20.097 5.535 45.643 -5.031 -2.224 -0.086 C2 NZO 19 NZO C1 C1 C 0 1 Y N N 20.264 5.731 47.005 -3.941 -2.806 0.428 C1 NZO 20 NZO S S S 0 1 Y N N 19.859 7.349 47.475 -2.652 -1.694 0.544 S NZO 21 NZO H14 H14 H 0 1 N N N 16.621 17.801 40.595 7.256 -2.412 -0.264 H14 NZO 22 NZO H14A H14A H 0 0 N N N 17.379 17.600 38.979 5.701 -2.979 0.392 H14A NZO 23 NZO H14B H14B H 0 0 N N N 15.865 16.720 39.378 5.843 -2.567 -1.334 H14B NZO 24 NZO HN3 HN3 H 0 1 N N N 18.672 13.656 39.036 4.718 1.303 0.409 HN3 NZO 25 NZO H7 H7 H 0 1 N N N 17.433 11.100 44.464 -1.050 -0.638 -0.542 H7 NZO 26 NZO H10 H10 H 0 1 N N N 21.314 9.946 41.627 0.102 4.025 0.664 H10 NZO 27 NZO H11 H11 H 0 1 N N N 20.944 8.769 43.750 -2.227 3.403 0.304 H11 NZO 28 NZO H3 H3 H 0 1 N N N 19.422 6.655 43.900 -5.685 -0.295 -0.819 H3 NZO 29 NZO H2 H2 H 0 1 N N N 20.316 4.596 45.157 -5.955 -2.762 -0.244 H2 NZO 30 NZO H1 H1 H 0 1 N N N 20.605 4.968 47.690 -3.883 -3.843 0.726 H1 NZO 31 NZO HN1 HN1 H 0 1 N N N 16.967 12.953 42.297 1.839 -0.906 -0.357 HN1 NZO 32 # # 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 NZO O2 C13 DOUB N N 1 NZO N3 C13 SING N N 2 NZO C13 O3 SING N N 3 NZO C14 O3 SING N N 4 NZO C14 H14 SING N N 5 NZO C14 H14A SING N N 6 NZO C14 H14B SING N N 7 NZO N3 C12 SING N N 8 NZO N3 HN3 SING N N 9 NZO N2 C12 DOUB Y N 10 NZO C12 N1 SING Y N 11 NZO N1 C8 SING Y N 12 NZO C9 C8 SING Y N 13 NZO C8 C7 DOUB Y N 14 NZO C7 C6 SING Y N 15 NZO C7 H7 SING N N 16 NZO N2 C9 SING Y N 17 NZO C9 C10 DOUB Y N 18 NZO C10 C11 SING Y N 19 NZO C10 H10 SING N N 20 NZO C11 C6 DOUB Y N 21 NZO C11 H11 SING N N 22 NZO C6 C5 SING N N 23 NZO C5 C4 SING N N 24 NZO C5 O1 DOUB N N 25 NZO C3 C4 DOUB Y N 26 NZO C4 S SING Y N 27 NZO C3 C2 SING Y N 28 NZO C3 H3 SING N N 29 NZO C2 C1 DOUB Y N 30 NZO C2 H2 SING N N 31 NZO C1 S SING Y N 32 NZO C1 H1 SING N N 33 NZO N1 HN1 SING N N 34 # # 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 NZO SMILES ACDLabs 10.04 "O=C(c2cc1c(nc(NC(=O)OC)n1)cc2)c3sccc3" NZO SMILES_CANONICAL CACTVS 3.341 "COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3sccc3" NZO SMILES CACTVS 3.341 "COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3sccc3" NZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3cccs3" NZO SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3cccs3" NZO InChI InChI 1.03 "InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)" NZO InChIKey InChI 1.03 KYRVNWMVYQXFEU-UHFFFAOYSA-N # # 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 NZO "SYSTEMATIC NAME" ACDLabs 10.04 "methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]carbamate" NZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-(6-thiophen-2-ylcarbonyl-1H-benzimidazol-2-yl)carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NZO "Create component" 2008-09-04 PDBJ NZO "Modify aromatic_flag" 2011-06-04 RCSB NZO "Modify descriptor" 2011-06-04 RCSB NZO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NZO _pdbx_chem_comp_synonyms.name "methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]carbamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##