Extracellular Death Factor , CAS No.960129-66-2

CAS: 960129-66-2 Cat. No.: E1262132 분자식: C₂₇H₃₆N₁₀O₁₀ 분자량: 660.6 PubChem CID: 25006558

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)N
• IUPAC Name: (2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• InChIKey: HMNOUINQUDZPAL-HILJTLORSA-N
• INCHI: 1S/C27H36N10O10/c28-13(6-19(29)38)23(42)34-16(7-20(30)39)25(44)35-15(5-11-10-33-14-4-2-1-3-12(11)14)24(43)36-17(8-21(31)40)26(45)37-18(27(46)47)9-22(32)41/h1-4,10,13,15-18,33H,5-9,28H2,(H2,29,38)(H2,30,39)(H2,31,40)(H2,32,41)(H,34,42)(H,35,44)(H,36,43)(H,37,45)(H,46,47)/t13-,15-,16-,17-,18-/m0/s1
• 이성체 SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N
• PubChem CID: 25006558
• MeSH 용어: Asn-Asn-Trp-Asn-Asn;asparagyl-aspargyl-tryptophyl-asparagyl-asparagine;EDF peptide, E coli;extracellular death factor, E coli;NNWNN peptide
• 분자량: 660.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Asparagine and derivatives N-acyl-L-alpha-amino acids Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles Substituted pyrroles N-acyl amines Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Monoalkylamines Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Asparagine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Fatty amide - N-acyl-amine - Substituted pyrrole - Fatty acyl - Benzenoid - Pyrrole - Heteroaromatic compound - Primary carboxylic acid amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organic oxide - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 660.600 g/mol
• XLogP3: -9.000
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 19
• Exact Mass: 660.262 Da
• Monoisotopic Mass: 660.262 Da
• Topological Polar Surface Area: 368.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1