Chemical Components in the PDB

pdbe.org/chem
spacer

AK0 : Summary

Code

AK0

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H23 F N2 O3

Formal charge

0

Molecular weight

382.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)F
SMILES CACTVS 3.385 COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(F)ccc34)c2cc1OC
SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3ccc(c4)F
Canonical SMILES CACTVS 3.385 COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(F)ccc34)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3ccc(c4)F

IUPAC InChI

InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1

IUPAC InChI key

RBONXQJLLSKVHK-FQEVSTJZSA-N
AK0

wwPDB Information

Atom count

51 (28 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