Chemical Components in the PDB

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QRP : Summary

Code

QRP

One-letter code

X

Molecule name

(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Synonyms

Brevianamide F, cyclo-L-Trp-L-Pro

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
OpenEye OEToolkits 1.7.0 (3S,8aS)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Formula

C16 H17 N3 O2

Formal charge

0

Molecular weight

283.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N4C(C(=O)NC1Cc3c2ccccc2nc3)CCC4
SMILES CACTVS 3.370 O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N4CCC[CH]14
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3
Canonical SMILES CACTVS 3.370 O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@@H]14
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

IUPAC InChI

InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1

IUPAC InChI key

RYFZBPVMVYTEKZ-KBPBESRZSA-N
QRP

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned