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

PPJ

概要
表記:N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE
組成式:C13 H19 N2 O8 P
電荷:0
化学式量:362.272 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline
OpenEye OEToolkits1.5.0(2S,4S)-4-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic 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(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C
SMILES_CANONICALCACTVS3.341C[C@H](O)C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILESCACTVS3.341C[CH](O)C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](C[C@H](C)O)C(=O)O)O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(C)O)C(=O)O)O
InChIInChI1.03InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1
InChIKeyInChI1.03XZPXXYMXESJHME-PMICCBOBSA-N

226262

件を2024-10-16に公開中

PDB statisticsPDBj update infoContact PDBjnumon