Chemical Components in the PDB

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JVY : Summary

Code

JVY

One-letter code

X

Molecule name

N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide

Formula

C19 H21 N3 O3 S

Formal charge

0

Molecular weight

371.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O
SMILES CACTVS 3.385 Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4

IUPAC InChI

InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3

IUPAC InChI key

XPVKQQFUIYGRLM-UHFFFAOYSA-N
JVY

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-05

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned