Chemical Components in the PDB

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3GY : Summary

Code

3GY

One-letter code

X

Molecule name

(2R)-butan-2-ylbenzene

Synonyms

sec-Butylbenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-butan-2-ylbenzene
OpenEye OEToolkits 1.9.2 [(2R)-butan-2-yl]benzene

Formula

C10 H14

Formal charge

0

Molecular weight

134.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccccc1C(CC)C
SMILES CACTVS 3.385 CC[CH](C)c1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CCC(C)c1ccccc1
Canonical SMILES CACTVS 3.385 CC[C@@H](C)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H](C)c1ccccc1

IUPAC InChI

InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1

IUPAC InChI key

ZJMWRROPUADPEA-SECBINFHSA-N
3GY

wwPDB Information

Atom count

24 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned