Chemical Components in the PDB

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871 : Summary

Code

871

One-letter code

X

Molecule name

2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile

Synonyms

[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile
OpenEye OEToolkits 2.0.6 2-[4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-phenyl]ethanenitrile

Formula

C20 H20 N2 O2

Formal charge

0

Molecular weight

320.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3
SMILES CACTVS 3.385 CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2
Canonical SMILES CACTVS 3.385 CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2

IUPAC InChI

InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3

IUPAC InChI key

BZEHHGZKLNMDRW-UHFFFAOYSA-N
871

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-10

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned