Chemical Components in the PDB

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34Q : Summary

Code

34Q

One-letter code

X

Molecule name

(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
OpenEye OEToolkits 1.5.0 [(3R,4R)-4-amino-1-quinoxalin-2-ylcarbonyl-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone

Formula

C18 H21 N5 O2

Formal charge

0

Molecular weight

339.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4
SMILES CACTVS 3.341 N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4
Canonical SMILES CACTVS 3.341 N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3)N)C(=O)N4CCCC4

IUPAC InChI

InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1

IUPAC InChI key

XDSKICAQKGYYJF-OLZOCXBDSA-N
34Q

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

2008-02-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned