Chemical Components in the PDB

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2QA : Summary

Code

2QA

One-letter code

X

Molecule name

8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

Formula

C25 H30 N2 O2

Formal charge

0

Molecular weight

390.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
SMILES CACTVS 3.385 Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
SMILES OpenEye OEToolkits 1.7.6 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4
Canonical SMILES CACTVS 3.385 Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)C5CCCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4

IUPAC InChI

InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)

IUPAC InChI key

AMWZXPSBURRZMG-UHFFFAOYSA-N
2QA

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-07

Last modified at

2014-04-04

Status

Released

Obsoleted

Not Assigned