Name: EC089
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212667712
Cas No:625827-91-0
常用名:EC089
IUPAC:(2S)-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}butanoic acid
IUPAC:(2S)-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}butanoic acid
InChI key:HEPJURCEHYKKAB-YFNVTMOMSA-N

分子式:C36H46N14O14S
分子量:930.91
氢键供体数 (HBD):16
氢键受体数 (HBA):23
LogP:-7.5144877
SMILES:NC(=N)NCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c3n2)cc1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O
SMILES:NC(=N)NCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c3n2)cc1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O

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