Chemical Components in the PDB

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6JQ : Summary

Code

6JQ

One-letter code

X

Molecule name

N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide
OpenEye OEToolkits 2.0.4 ~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-(3-pyrrolidin-1-ylpropyl)quinoline-6-carboxamide

Formula

C33 H34 N4 O4

Formal charge

0

Molecular weight

550.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c(cc(NC(c2cc1c(OCCO1)cc2)=O)cc3)NC(=O)c6ccc4c(ccc(n4)CCCN5CCCC5)c6)C
SMILES CACTVS 3.385 Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4
SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6
Canonical SMILES CACTVS 3.385 Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6

IUPAC InChI

InChI=1S/C33H34N4O4/c1-22-6-10-27(35-32(38)25-9-13-30-31(20-25)41-18-17-40-30)21-29(22)36-33(39)24-8-12-28-23(19-24)7-11-26(34-28)5-4-16-37-14-2-3-15-37/h6-13,19-21H,2-5,14-18H2,1H3,(H,35,38)(H,36,39)

IUPAC InChI key

VJPIHBNUZAVUAJ-UHFFFAOYSA-N
6JQ

wwPDB Information

Atom count

75 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-18

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned