HH-Folic acid
HIT212716353
sdf文件结构编辑类似物检索
HIT ID: HIT212716353
Cas No: 83704-88-5
分子式: C20H27N7O6
分子量: 461.479
常用名: HH-Folic acid
氢键受体数 (HBA): 12
氢键供体数 (HBD): 6
LogP: -3.1761544
IUPAC: (2S)-2-{[(1s,4s)-4-{[2-(2-amino-4-oxo-1,4-dihydropteridin-6-yl)ethyl]amino}cyclohexyl]formamido}pentanedioic acid
IUPAC: (2S)-2-{[(1s,4s)-4-{[2-(2-amino-4-oxo-1,4-dihydropteridin-6-yl)ethyl]amino}cyclohexyl]formamido}pentanedioic acid
SMILES: Nc1nc(=O)c2nc(CCN[C@H]3CC[C@H](CC3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2[nH]1 |wU:20.20,14.17,11.10,(26.67,-18.48,;25.34,-19.25,;25.34,-20.79,;24.01,-21.56,;24.01,-23.1,;22.67,-20.79,;21.34,-21.56,;20.01,-20.79,;18.67,-21.56,;17.34,-20.79,;17.34,-19.25,;16,-18.48,;14.67,-19.25,;13.34,-18.48,;13.34,-16.94,;14.67,-16.17,;16,-16.94,;12,-16.17,;12,-14.63,;10.67,-16.94,;9.34,-16.17,;8,-16.94,;6.67,-16.17,;5.33,-16.94,;5.33,-18.48,;4,-16.17,;9.34,-14.63,;10.67,-13.86,;8,-13.86,;20.01,-19.25,;21.34,-18.48,;22.67,-19.25,;24.01,-18.48,)|
SMILES: Nc1nc(=O)c2nc(CCN[C@H]3CC[C@H](CC3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2[nH]1 |wU:20.20,14.17,11.10,(26.67,-18.48,;25.34,-19.25,;25.34,-20.79,;24.01,-21.56,;24.01,-23.1,;22.67,-20.79,;21.34,-21.56,;20.01,-20.79,;18.67,-21.56,;17.34,-20.79,;17.34,-19.25,;16,-18.48,;14.67,-19.25,;13.34,-18.48,;13.34,-16.94,;14.67,-16.17,;16,-16.94,;12,-16.17,;12,-14.63,;10.67,-16.94,;9.34,-16.17,;8,-16.94,;6.67,-16.17,;5.33,-16.94,;5.33,-18.48,;4,-16.17,;9.34,-14.63,;10.67,-13.86,;8,-13.86,;20.01,-19.25,;21.34,-18.48,;22.67,-19.25,;24.01,-18.48,)|
InChI key: HSDLNPMYTYMYLO-LOWVWBTDSA-N
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