Chemical Components in the PDB

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NBQ : Summary

Code

NBQ

One-letter code

Y

Molecule name

2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxy-5-({(1E)-1-[(naphthalen-2-yloxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-[2,4-dihydroxy-5-[[(E)-1-naphthalen-2-yloxy-4-oxo-but-2-en-2-yl]amino]phenyl]propanoic acid

Formula

C23 H22 N2 O6

Formal charge

0

Molecular weight

422.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc3c(O)cc(O)c(N\C(=C\C=O)COc2cc1ccccc1cc2)c3
SMILES CACTVS 3.341 N[CH](Cc1cc(NC(COc2ccc3ccccc3c2)=CC=O)c(O)cc1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(ccc2c1)OCC(=CC=O)Nc3cc(c(cc3O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cc(N\C(COc2ccc3ccccc3c2)=C\C=O)c(O)cc1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2cc(ccc2c1)OC/C(=C\C=O)/Nc3cc(c(cc3O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

IUPAC InChI key

PZWMZAFFUAWVDN-CQXYXCHQSA-N
NBQ

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2004-03-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned