Chemical Components in the PDB

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2FS : Summary

Code

2FS

One-letter code

X

Molecule name

(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
OpenEye OEToolkits 1.7.6 (1S,2R)-2-[[(1S)-1-[(3-oxidanylidene-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid

Formula

C26 H28 N2 O4

Formal charge

0

Molecular weight

432.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
SMILES CACTVS 3.385 OC(=O)[CH]1CCCC[CH]1C(=O)N2CCc3ccccc3[CH]2CN4Cc5ccccc5C4=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2CN3Cc4ccccc4C3=O)C(=O)C5CCCCC5C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CCCC[C@H]1C(=O)N2CCc3ccccc3[C@H]2CN4Cc5ccccc5C4=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O

IUPAC InChI

InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1

IUPAC InChI key

CENUFSLZJTXDBJ-XPWALMASSA-N
2FS

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-10

Last modified at

2014-02-14

Status

Released

Obsoleted

Not Assigned