Chemical Components in the PDB

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J2F : Summary

Code

J2F

One-letter code

Y

Molecule name

(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid

Formula

C16 H16 N2 O5

Formal charge

0

Molecular weight

316.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)COc2ccc(cc2)CC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)COc2ccc(cc2)C[C@@H](C(=O)O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1

IUPAC InChI key

NLFOHNAFILVHGM-AWEZNQCLSA-N
J2F

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2022-08-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned