Chemical Components in the PDB

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09F : Summary

Code

09F

One-letter code

X

Molecule name

1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits 1.7.2 (1-cyanocyclohexyl) (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Formula

C19 H21 N3 O3

Formal charge

0

Molecular weight

339.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
SMILES CACTVS 3.370 O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCCCC4)C#N
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2
Canonical SMILES CACTVS 3.370 O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2

IUPAC InChI

InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1

IUPAC InChI key

VRCMTLQTPNLTIN-DNVCBOLYSA-N
09F

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-01

Last modified at

2012-04-13

Status

Released

Obsoleted

Not Assigned