Chemical Components in the PDB

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7QL : Summary

Code

7QL

One-letter code

X

Molecule name

5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile

Formula

C19 H21 N3 O

Formal charge

0

Molecular weight

307.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N
Canonical SMILES CACTVS 3.385 NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N

IUPAC InChI

InChI=1S/C19H21N3O/c20-12-16-10-15(4-5-18(16)22)14-2-1-3-17(11-14)19(13-21)6-8-23-9-7-19/h1-5,10-11H,6-9,13,21-22H2

IUPAC InChI key

BUTIEFAPHPBHTK-UHFFFAOYSA-N
7QL

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-19

Last modified at

2023-05-15

Status

Released

Obsoleted

Not Assigned