Chemical Components in the PDB

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J6I : Summary

Code

J6I

One-letter code

X

Molecule name

2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
OpenEye OEToolkits 2.0.7 2-azanyl-4-[(1~{S})-cyclohex-2-en-1-yl]oxy-quinoline-3-carbonitrile

Formula

C16 H15 N3 O

Formal charge

0

Molecular weight

265.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N
SMILES CACTVS 3.385 Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3
Canonical SMILES CACTVS 3.385 Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3

IUPAC InChI

InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1

IUPAC InChI key

QSUVASQKOYGTCC-LLVKDONJSA-N
J6I

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned