Chemical Components in the PDB

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LUN : Summary

Code

LUN

One-letter code

X

Molecule name

(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
OpenEye OEToolkits 1.7.0 (5-fluoro-1H-indol-2-yl)-[(1'R,3R)-1'-[(3R)-piperidin-3-yl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]methanone

Formula

C25 H27 F N4 O

Formal charge

0

Molecular weight

418.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc2cc(nc2cc1)C(=O)N4c3c(cccc3)C6(C4)CN(C5CCCNC5)CC6
SMILES CACTVS 3.370 Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C]4(CCN(C4)[CH]5CCCNC5)c6ccccc36
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)C3(CCN(C3)C4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F
Canonical SMILES CACTVS 3.370 Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@]4(CCN(C4)[C@@H]5CCCNC5)c6ccccc36
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)[C@@]3(CC[N@](C3)[C@@H]4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F

IUPAC InChI

InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19-,25-/m1/s1

IUPAC InChI key

ABNVVKAVWJYHCL-KBMIEXCESA-N
LUN

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-25

Last modified at

2011-12-16

Status

Released

Obsoleted

Not Assigned