Name: NY-ESO-1 (87-111)
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT214323878
Cas No:508230-31-7
常用名:NY-ESO-1 (87-111)
IUPAC:(4S)-4-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}ethyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-carboxybutanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-carboxypropyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}ethyl]carbamoyl}butanoic acid
InChI key:OTOOPFZEJTVSTP-IMEIIJQSSA-N

分子式:C131H206N32O36S2
分子量:2869.4
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
SMILES:CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

NY-ESO-1 (87-111) is a pan-MHC class II-restricted peptide that interacts with various HLA-DR and HLA-DP4 molecules, inducing activation of CD4+ T cells with Th1-type and Th-2/Th0-type responses, when presented in conjunction with HLA-DR and HLA-DP4 molecules.

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