Chemical Components in the PDB

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XNL : Summary

Code

XNL

One-letter code

X

Molecule name

(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol

Formula

C19 H22 N2 O

Formal charge

0

Molecular weight

294.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)c3ccncc3n2CC(C4CCCCC4)O
Canonical SMILES CACTVS 3.385 O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)c3ccncc3n2C[C@@H](C4CCCCC4)O

IUPAC InChI

InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1

IUPAC InChI key

MMCCSFCZNUXGJD-IBGZPJMESA-N
XNL

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-19

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned