Name: Tigapotide Free Base
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217590718
Cas No:848084-83-3
常用名:Tigapotide Free Base
IUPAC:(4S)-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-[(acetamidomethyl)sulfanyl]propanamido]-4-{[(1S,2R)-1-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
IUPAC:(4S)-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-3-[(acetamidomethyl)sulfanyl]propanamido]-4-{[(1S,2R)-1-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-[(acetamidomethyl)sulfanyl]ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}butanoic acid
InChI key:ZRXXHPDJLAQCPC-SFJRRRFZSA-N

分子式:C82H119N21O34S3
分子量:2039.15
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O
SMILES:C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O

Tigapotide Free Base is a synthetic peptide corresponding to amino acids 31-45 of PSP94 (prostate secretory protein) that inhibits matrix metalloproteinase-9 secretion.

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