Chemical Components in the PDB

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E42 : Summary

Code

E42

One-letter code

X

Molecule name

(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)
OpenEye OEToolkits 1.9.2 (2R)-2-azanyl-3-[3-(3-hydroxyphenyl)phenyl]propanoic acid

Formula

C15 H15 N O3

Formal charge

0

Molecular weight

257.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O
SMILES CACTVS 3.385 N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)c2cccc(c2)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)c2cccc(c2)O)C[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1

IUPAC InChI key

KLQKIRKWYATAMF-CQSZACIVSA-N
E42

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-02

Last modified at

2015-12-24

Status

Released

Obsoleted

Not Assigned