14CUP_ZYB_A_2971 2 RCSB PDB12061712063D 3Coordinates from PDB:4CUP:A:2971 Model:1 without hydrogens 4 11 11 0 0 0 0 999 V2000 5 13.1010 41.4290 28.0430 F 0 0 0 0 0 0 0 0 0 0 0 0 6 12.7060 41.7250 29.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 7 13.5850 41.6320 30.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 8 11.4200 42.1250 29.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 9 11.0190 42.4450 30.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11.8840 42.3520 31.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 11 13.1730 41.9550 31.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 12 11.4640 42.7030 33.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 13 12.3230 43.2720 34.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 14 10.2880 42.5240 33.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 15 9.3460 41.9830 32.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 16 1 2 1 0 0 0 0 17 2 3 1 0 0 0 0 18 2 4 2 0 0 0 0 19 3 7 2 0 0 0 0 20 4 5 1 0 0 0 0 21 5 6 2 0 0 0 0 22 6 7 1 0 0 0 0 23 6 8 1 0 0 0 0 24 8 9 1 0 0 0 0 25 8 10 2 0 0 0 0 26 10 11 1 0 0 0 0 27A 1 28F 29A 2 30C2 31A 3 32C1 33A 4 34C3 35A 5 36C4 37A 6 38C5 39A 7 40C 41A 8 42C6 43A 9 44N 45A 10 46N1 47A 11 48O 49M END 50> <InstanceId> 514CUP_ZYB_A_2971 52 53> <ChemCompId> 54ZYB 55 56> <PdbId> 574CUP 58 59> <ChainId> 60A 61 62> <ResidueNumber> 632971 64 65> <InsertionCode> 66 67 68> <Model> 691 70 71> <AltIds> 72 73 74> <MissingHeavyAtoms> 750 76 77> <ObservedFormula> 78C7 N2 O F 79 80> <Name> 814-Fluorobenzamidoxime 82 83> <SystematicName> 844-fluoranyl-N'-oxidanyl-benzenecarboximidamide 85 86> <Synonyms> 87 88 89> <Type> 90non-polymer 91 92> <Formula> 93C7 H7 F N2 O 94 95> <MolecularWeight> 96154.142 97 98> <ModifiedDate> 992014-03-28 100 101> <Parent> 102 103 104> <OneLetterCode> 105 106 107> <SubcomponentList> 108 109 110> <AmbiguousFlag> 111N 112 113> <InChI> 114InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10) 115 116> <InChIKey> 117OSUPWUQRPLIJKX-UHFFFAOYSA-N 118 119> <SMILES> 120c1cc(ccc1/C(=N/O)/N)F 121 122$$$$ 123