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

6KA

概要
表記:N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
組成式:C18 H17 Cl F N7 S
電荷:0
化学式量:417.891 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-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
OpenEye OEToolkits2.0.4~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-5-[(1~{S})-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-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
SMILESACDLabs12.01c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(C)n3ccc(n3)C)nn4)Cl
InChIInChI1.03InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1
InChIKeyInChI1.03NXJALABMYVGINA-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385C[C@H](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2
SMILESCACTVS3.385C[CH](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1ccn(n1)[C@@H](C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F
SMILESOpenEye OEToolkits2.0.4Cc1ccn(n1)C(C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F

223166

件を2024-07-31に公開中

PDB statisticsPDBj update infoContact PDBjnumon