Chemical Components in the PDB

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H31 : Summary

Code

H31

One-letter code

X

Molecule name

1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4'-methyl[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.6 1-[2-(4-methylphenyl)phenyl]pyrrolidin-2-one

Formula

C17 H17 N O

Formal charge

0

Molecular weight

251.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)C)c3c(N2CCCC2=O)cccc3
SMILES CACTVS 3.385 Cc1ccc(cc1)c2ccccc2N3CCCC3=O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)c2ccccc2N3CCCC3=O
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)c2ccccc2N3CCCC3=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)c2ccccc2N3CCCC3=O

IUPAC InChI

InChI=1S/C17H17NO/c1-13-8-10-14(11-9-13)15-5-2-3-6-16(15)18-12-4-7-17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3

IUPAC InChI key

YEVWXVKNDBSTQP-UHFFFAOYSA-N
H31

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned