Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

GBV

概要
表記:N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
組成式:C20 H26 N2 O4 S3
電荷:0
化学式量:454.626 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
OpenEye OEToolkits2.0.6~{N}-[2-[4-[[2,4-bis(oxidanylidene)-1,3-thiazol-5-yl]methyl]phenoxy]ethyl]-5-(1,2-dithiolan-3-yl)pentanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
InChIInChI1.03InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1
InChIKeyInChI1.03XXBJESQNBILSML-MRXNPFEDSA-N
SMILES_CANONICALCACTVS3.385O=C(CCCC[C@@H]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
SMILESCACTVS3.385O=C(CCCC[CH]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3

221716

件を2024-06-26に公開中

PDB statisticsPDBj update infoContact PDBjnumon