13ZT1_OM1_A_1215 2 RCSB PDB12061711323D 3Coordinates from PDB:3ZT1:A:1215 Model:1 without hydrogens 4 33 36 0 0 0 0 999 V2000 5 -11.3470 35.0940 5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -12.4430 34.7230 5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -10.2650 35.7270 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -12.4470 34.9780 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -9.3550 33.1610 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -5.8750 34.4380 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -6.7990 36.2310 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -9.3180 32.2300 -2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -5.6950 33.6950 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -6.6250 35.5060 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -10.2760 35.9790 3.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -10.5860 31.6370 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -6.4290 35.7020 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -11.3740 35.5990 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -9.9760 32.8820 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -9.9340 31.0150 -2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -10.5390 30.7240 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -6.0780 34.2390 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -9.1020 36.6510 3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -11.2660 31.2650 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -10.5350 28.9280 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -5.5900 32.1990 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -6.6280 36.4890 2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -11.4570 35.8400 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -9.9500 33.9800 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -7.8860 36.0860 3.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 31 -11.3040 34.5930 0.8470 N 0 3 0 0 0 0 0 0 0 0 0 0 32 -11.2110 30.0470 1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 33 -9.2340 37.6360 2.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 34 -11.8280 32.1900 1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 35 -10.0050 29.9760 -3.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 36 -11.0750 29.4530 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 37 -5.9530 33.5750 -1.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 38 1 2 1 0 0 0 0 39 1 3 2 0 0 0 0 40 2 4 2 0 0 0 0 41 3 11 1 0 0 0 0 42 4 14 1 0 0 0 0 43 5 8 1 0 0 0 0 44 5 15 2 0 0 0 0 45 6 9 1 0 0 0 0 46 6 13 2 0 0 0 0 47 7 10 2 0 0 0 0 48 7 13 1 0 0 0 0 49 8 16 2 0 0 0 0 50 9 18 2 0 0 0 0 51 10 18 1 0 0 0 0 52 11 14 2 0 0 0 0 53 11 19 1 0 0 0 0 54 12 15 1 0 0 0 0 55 12 17 2 0 0 0 0 56 12 20 1 0 0 0 0 57 13 23 1 0 0 0 0 58 14 24 1 0 0 0 0 59 15 25 1 0 0 0 0 60 16 17 1 0 0 0 0 61 16 31 1 0 0 0 0 62 17 32 1 0 0 0 0 63 18 33 1 0 0 0 0 64 19 26 1 0 0 0 0 65 19 29 2 0 0 0 0 66 20 28 1 0 0 0 0 67 20 30 2 0 0 0 0 68 21 31 1 0 0 0 0 69 21 32 1 0 0 0 0 70 22 33 1 0 0 0 0 71 23 26 1 0 0 0 0 72 24 27 1 0 0 0 0 73 25 27 1 0 0 0 0 74M CHG 1 27 1 75A 1 76C15 77A 2 78C16 79A 3 80C14 81A 4 82C17 83A 5 84C23 85A 6 86C6 87A 7 88C10 89A 8 90C24 91A 9 92C7 93A 10 94C9 95A 11 96C13 97A 12 98C30 99A 13 100C5 101A 14 102C18 103A 15 104C22 105A 16 106C25 107A 17 108C29 109A 18 110C8 111A 19 112C2 113A 20 114C31 115A 21 116C27 117A 22 118C12 119A 23 120C4 121A 24 122C19 123A 25 124C21 125A 26 126N3 127A 27 128N20 129A 28 130O33 131A 29 132O1 133A 30 134O32 135A 31 136O26 137A 32 138O28 139A 33 140O11 141M END 142> <InstanceId> 1433ZT1_OM1_A_1215 144 145> <ChemCompId> 146OM1 147 148> <PdbId> 1493ZT1 150 151> <ChainId> 152A 153 154> <ResidueNumber> 1551215 156 157> <InsertionCode> 158 159 160> <Model> 1611 162 163> <AltIds> 164 165 166> <MissingHeavyAtoms> 1670 168 169> <ObservedFormula> 170C25 N2 O6 171 172> <Name> 173(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM 174 175> <SystematicName> 176(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]azanium 177 178> <Synonyms> 179 180 181> <Type> 182NON-POLYMER 183 184> <Formula> 185C25 H25 N2 O6 186 187> <MolecularWeight> 188449.476 189 190> <ModifiedDate> 1912014-09-05 192 193> <Parent> 194 195 196> <OneLetterCode> 197 198 199> <SubcomponentList> 200 201 202> <AmbiguousFlag> 203N 204 205> <InChI> 206InChI=1S/C25H24N2O6/c1-31-19-9-6-16(7-10-19)12-27-24(28)20-5-3-2-4-17(20)13-26-14-18-8-11-21-23(33-15-32-21)22(18)25(29)30/h2-11,26H,12-15H2,1H3,(H,27,28)(H,29,30)/p+1 207 208> <InChIKey> 209KFDRXOMFDTWNBI-UHFFFAOYSA-O 210 211> <SMILES> 212COc1ccc(cc1)CNC(=O)c2ccccc2C[NH2+]Cc3ccc4c(c3C(=O)O)OCO4 213 214$$$$ 215