Chemical Components in the PDB

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UAI : Summary

Code

UAI

One-letter code

X

Molecule name

2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol

Formula

C15 H14 Cl2 O2

Formal charge

0

Molecular weight

297.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1ccc(c(c1)Cl)O)c2ccc(c(c2)Cl)O
Canonical SMILES CACTVS 3.385 CC(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1ccc(c(c1)Cl)O)c2ccc(c(c2)Cl)O

IUPAC InChI

InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3

IUPAC InChI key

XBQRPFBBTWXIFI-UHFFFAOYSA-N
UAI

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-31

Last modified at

2024-02-02

Status

Released

Obsoleted

Not Assigned