Chemical Components in the PDB

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01J : Summary

Code

01J

One-letter code

X

Molecule name

N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
OpenEye OEToolkits 1.7.0 (2R)-2-[[(S)-hydroxy(morpholin-4-yl)methyl]amino]-3,3-diphenyl-propanoic acid

Formula

C20 H24 N2 O4

Formal charge

0

Molecular weight

356.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
SMILES CACTVS 3.370 O[CH](N[CH](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C(c2ccccc2)C(C(=O)O)NC(N3CCOCC3)O
Canonical SMILES CACTVS 3.370 O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)O)N[C@@H](N3CCOCC3)O

IUPAC InChI

InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1

IUPAC InChI key

GJAJEXRMMBBABJ-QUCCMNQESA-N

Is part of

T42
01J

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-22

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned