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I84

概要
表記:[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE
別名:INHIBITOR IDD 384
組成式:C19 H22 N2 O5 S
電荷:0
化学式量:390.453 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine
OpenEye OEToolkits1.5.02-[[2,6-dimethyl-4-[2-(2-methylphenyl)ethanoylamino]phenyl]sulfonylamino]ethanoic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C
SMILES_CANONICALCACTVS3.341Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
SMILESCACTVS3.341Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C
InChIInChI1.03InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyInChI1.03CJKKMQCZOLCXAM-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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