Chemical Components in the PDB

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26L : Summary

Code

26L

One-letter code

X

Molecule name

(1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine
OpenEye OEToolkits 1.7.6 (1R,2R)-N2-(3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1,2-diamine

Formula

C22 H23 N5

Formal charge

0

Molecular weight

357.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(ccn2ncc(c12)c4cc3ccccc3cc4)NC5CCCCC5N
SMILES CACTVS 3.385 N[CH]1CCCC[CH]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2
SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)NC5CCCCC5N
Canonical SMILES CACTVS 3.385 N[C@@H]1CCCC[C@H]1Nc2ccn3ncc(c4ccc5ccccc5c4)c3n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)c3cnn4c3nc(cc4)N[C@@H]5CCCC[C@H]5N

IUPAC InChI

InChI=1S/C22H23N5/c23-19-7-3-4-8-20(19)25-21-11-12-27-22(26-21)18(14-24-27)17-10-9-15-5-1-2-6-16(15)13-17/h1-2,5-6,9-14,19-20H,3-4,7-8,23H2,(H,25,26)/t19-,20-/m1/s1

IUPAC InChI key

LODPYXJMYAQIRB-WOJBJXKFSA-N
26L

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-02

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned