Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

VKP

概要
表記:6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
組成式:C16 H19 Cl2 N5 S
電荷:0
化学式量:384.327 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.016-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
OpenEye OEToolkits2.0.76-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]sulfanyl-pyrazin-2-amine

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
InChIInChI1.03InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKeyInChI1.03VPEZYDNNURIHBQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
SMILESCACTVS3.385CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N
SMILESOpenEye OEToolkits2.0.7CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon