ChemComp-X5V: N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

Basic information

• Entry: Database: PDB chemical components / ID: X5V
• Name: Name: N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

Chemical information

Composition

Formula: C₁₇H₁₆N₂O₈ / Number of atoms: 43 / Formula weight: 376.318 / Formal charge: 0

Others

8h98

THR

Type: L-peptide NH3 amino terminus / PDB classification: ATOMP / One letter code: T / Three letter code: X5V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H98 / Parent comp.: THR

History

Create component	Oct 31, 2022
Initial release	Feb 8, 2023

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Details

SMILES

• ACDLabs 12.01: Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
• CACTVS 3.385: O[CH](Cc1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c2O)C(O)=O
• OpenEye OEToolkits 2.0.7: c1cc(c(c(c1)O)O)C(=O)NC(C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
• OpenEye OEToolkits 2.0.7: c1cc(c(c(c1)O)O)C(=O)N[C@@H]([C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O

InChI

• InChI 1.06: InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1

InChIKey

• InChI 1.06: IKEPVTXZQSIGBO-KGLIPLIRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
• OpenEye OEToolkits 2.0.7: (2~{S},3~{R})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-4-(4-nitrophenyl)-3-oxidanyl-butanoic acid

PDB entries

Showing all 5 items

PDB-8h98:
Crystal structure of chemically modified E. coli ThrS catalytic domain 1

PDB-8h9a:
Crystal structure of chemically modified E. coli ThrS catalytic domain 2

PDB-8h9b:
Crystal structure of chemically modified E. coli ThrS catalytic domain 3

PDB-8h9c:
Crystal structure of chemically modified E. coli ThrS catalytic domain 4

PDB-8wij:
Crystal structure of E. coli ThrS catalytic domain mutant L489M in complex with Obafluorin