Chemical Components in the PDB

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35E : Summary

Code

35E

One-letter code

X

Molecule name

[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
OpenEye OEToolkits 1.9.2 [1-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol

Formula

C22 H25 N5 O2

Formal charge

0

Molecular weight

391.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
SMILES CACTVS 3.385 OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO
Canonical SMILES CACTVS 3.385 OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO

IUPAC InChI

InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2

IUPAC InChI key

VIXNRMUNIQTMQR-UHFFFAOYSA-N
35E

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-18

Last modified at

2014-12-12

Status

Released

Obsoleted

Not Assigned