Chemical Components in the PDB

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LVC : Summary

Code

LVC

One-letter code

X

Molecule name

4-(2-oxopropyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-oxopropyl)benzoic acid
OpenEye OEToolkits 2.0.7 4-(2-oxidanylidenepropyl)benzoic acid

Formula

C10 H10 O3

Formal charge

0

Molecular weight

178.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)Cc1ccc(cc1)C(=O)O
SMILES CACTVS 3.385 CC(=O)Cc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Cc1ccc(cc1)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=O)Cc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Cc1ccc(cc1)C(=O)O

IUPAC InChI

InChI=1S/C10H10O3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)

IUPAC InChI key

FLZUYXUBDVKWPO-UHFFFAOYSA-N
LVC

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned