Name: Histatin 5 (TFA)
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT212661308
Cas No:
常用名:Histatin 5 (TFA)
IUPAC:(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanamido]propanamido]hexanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]hexanamido]-5-carbamimidamidopentanamido]hexanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]butanoic acid; trifluoroacetic acid
IUPAC:(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanamido]propanamido]hexanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]hexanamido]-5-carbamimidamidopentanamido]hexanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]butanoic acid; trifluoroacetic acid
InChI key:UORDALOGAOUWJL-OOOCUESJSA-N

分子式:C135H196F3N51O35
分子量:3150.37
氢键供体数 (HBD):51
氢键受体数 (HBA):54
LogP:-24.267977
SMILES:OC(=O)C(F)(F)F.C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
SMILES:OC(=O)C(F)(F)F.C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

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