Chemical Components in the PDB

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AKU : Summary

Code

AKU

One-letter code

X

Molecule name

(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits 2.0.6 (1~{S})-1-[2-(1~{H}-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde

Formula

C22 H24 N2 O3

Formal charge

0

Molecular weight

364.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
SMILES CACTVS 3.385 COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC
SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.385 COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1

IUPAC InChI key

PIORUUQSJASDET-FQEVSTJZSA-N
AKU

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-08

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned