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V3E : Summary

Code

V3E

One-letter code

X

Molecule name

methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate

Formula

C10 H13 N O3

Formal charge

0

Molecular weight

195.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH](N)Cc1ccccc1O
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C(Cc1ccccc1O)N
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](N)Cc1ccccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)[C@H](Cc1ccccc1O)N

IUPAC InChI

InChI=1S/C10H13NO3/c1-14-10(13)8(11)6-7-4-2-3-5-9(7)12/h2-5,8,12H,6,11H2,1H3/t8-/m0/s1

IUPAC InChI key

RFUHEJIZWPQATB-QMMMGPOBSA-N
V3E

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-05

Last modified at

2023-08-18

Status

Released

Obsoleted

Not Assigned