13RM9_613_A_1 2 RCSB PDB12061710353D 3Coordinates from PDB:3RM9:A:1 Model:1 without hydrogens 4 16 17 0 0 0 0 999 V2000 5 33.7470 -7.2880 3.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 6 33.9840 -5.5510 5.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 7 33.6870 -11.2930 3.5750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 33.6740 -8.6330 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 9 33.8640 -2.7650 5.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 10 33.7700 -9.6350 4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 11 33.8330 -0.3270 5.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 12 33.9390 -9.2950 5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 13 31.9020 -1.3750 6.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 14 34.0120 -7.9450 5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 15 33.9240 -6.8930 4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 16 33.1150 -5.1070 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 17 33.6110 -3.8120 6.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 18 34.6960 -3.2100 4.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 19 34.1820 -4.5290 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 20 33.1780 -1.5180 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 21 1 4 2 0 0 0 0 22 1 11 1 0 0 0 0 23 2 11 1 0 0 0 0 24 2 12 1 0 0 0 0 25 2 15 1 0 0 0 0 26 3 6 1 0 0 0 0 27 4 6 1 0 0 0 0 28 5 13 1 0 0 0 0 29 5 14 1 0 0 0 0 30 5 16 1 0 0 0 0 31 6 8 2 0 0 0 0 32 7 16 2 0 0 0 0 33 8 10 1 0 0 0 0 34 9 16 1 0 0 0 0 35 10 11 2 0 0 0 0 36 12 13 1 0 0 0 0 37 14 15 1 0 0 0 0 38A 1 39C1 40A 2 41N1 42A 3 43CL1 44A 4 45C2 46A 5 47N2 48A 6 49C3 50A 7 51N3 52A 8 53C4 54A 9 55N4 56A 10 57C5 58A 11 59C6 60A 12 61C7 62A 13 63C8 64A 14 65C9 66A 15 67C10 68A 16 69C11 70M END 71> <InstanceId> 723RM9_613_A_1 73 74> <ChemCompId> 75613 76 77> <PdbId> 783RM9 79 80> <ChainId> 81A 82 83> <ResidueNumber> 841 85 86> <InsertionCode> 87 88 89> <Model> 901 91 92> <AltIds> 93 94 95> <MissingHeavyAtoms> 960 97 98> <ObservedFormula> 99C11 N4 Cl 100 101> <Name> 1024-(4-chlorophenyl)piperazine-1-carboximidamide 103 104> <SystematicName> 1054-(4-chlorophenyl)piperazine-1-carboximidamide 106 107> <Synonyms> 108 109 110> <Type> 111NON-POLYMER 112 113> <Formula> 114C11 H15 Cl N4 115 116> <MolecularWeight> 117238.717 118 119> <ModifiedDate> 1202011-08-19 121 122> <Parent> 123 124 125> <OneLetterCode> 126 127 128> <SubcomponentList> 129 130 131> <AmbiguousFlag> 132N 133 134> <InChI> 135InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14) 136 137> <InChIKey> 138HYVSDWLVUBTZRD-UHFFFAOYSA-N 139 140> <SMILES> 141[H]/N=C(\N)/N1CCN(CC1)c2ccc(cc2)Cl 142 143$$$$ 144