Chemical Components in the PDB

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VTW : Summary

Code

VTW

One-letter code

X

Molecule name

3-phenyl-1,2-oxazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenyl-1,2-oxazole-5-carboxylic acid
OpenEye OEToolkits 2.0.7 3-phenyl-1,2-oxazole-5-carboxylic acid

Formula

C10 H7 N O3

Formal charge

0

Molecular weight

189.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(no1)c1ccccc1
SMILES CACTVS 3.385 OC(=O)c1onc(c1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(on2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1onc(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2cc(on2)C(=O)O

IUPAC InChI

InChI=1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)

IUPAC InChI key

YGTFDJRCCBKLDM-UHFFFAOYSA-N
VTW

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned