Chemical Components in the PDB

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7QI : Summary

Code

7QI

One-letter code

X

Molecule name

2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-5-[3-[(3~{R})-morpholin-3-yl]phenyl]benzenecarbonitrile

Formula

C17 H17 N3 O

Formal charge

0

Molecular weight

279.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(cc1C#N)c2cccc(c2)[CH]3COCCN3
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C2COCCN2)c3ccc(c(c3)C#N)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3COCCN3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N

IUPAC InChI

InChI=1S/C17H17N3O/c18-10-15-9-13(4-5-16(15)19)12-2-1-3-14(8-12)17-11-21-7-6-20-17/h1-5,8-9,17,20H,6-7,11,19H2/t17-/m0/s1

IUPAC InChI key

RZHAJCGWKKXEGM-KRWDZBQOSA-N
7QI

wwPDB Information

Atom count

38 (21 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