Chemical Components in the PDB

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NDF : Summary

Code

NDF

One-letter code

F

Molecule name

N-(CARBOXYCARBONYL)-D-PHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(carboxycarbonyl)-D-phenylalanine
OpenEye OEToolkits 1.5.0 (2R)-2-(carboxycarbonylamino)-3-phenyl-propanoic acid

Formula

C11 H11 N O5

Formal charge

0

Molecular weight

237.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)NC(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.341 OC(=O)[CH](Cc1ccccc1)NC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)O)NC(=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H](C(=O)O)NC(=O)C(=O)O

IUPAC InChI

InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1

IUPAC InChI key

ULQWGBCNOHBNDB-MRVPVSSYSA-N
NDF

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2004-12-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned