ChemComp-LT0: D-tryptophyl-L-serine

Basic information

• Entry: Database: PDB chemical components / ID: LT0
• Name: Name: D-tryptophyl-L-serine; Synonyms: (2~{S})-2-[[(2~{R})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoic acid; D-Trp-Ser dipeptide

Chemical information

Composition

Formula: C₁₄H₁₇N₃O₄ / Number of atoms: 38 / Formula weight: 291.302 / Formal charge: 0

Others

8ad8

TRP

SER

Type: peptide linking / PDB classification: ATOMP / One letter code: WS / Three letter code: LT0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AD8 / Parent comp.: TRP, SER

History

Create component	Jul 12, 2022
Modify descriptor	Aug 22, 2022
Initial release	Oct 12, 2022

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CO)C(O)=O
• OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(CO)C(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O
• OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@@H](CO)C(=O)O)N

InChI

• InChI 1.06: InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12+/m1/s1

InChIKey

• InChI 1.06: MYVYPSWUSKCCHG-PWSUYJOCSA-N

PDB entries

Showing all 1 items

PDB-8ad8:
Flavin-dependent tryptophan 6-halogenase Thal in complex with a D-Trp-Ser dipeptide