Chemical Components in the PDB

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AEJ : Summary

Code

AEJ

One-letter code

X

Molecule name

(1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL

Synonyms

1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1-{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
OpenEye OEToolkits 1.5.0 (1R,2R)-1-[4-[(2S,5S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

Formula

C29 H33 N3 O

Formal charge

0

Molecular weight

439.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(N4CC5N(CC4)CCCC5)cc6
SMILES CACTVS 3.341 Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[CH]6C5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O
Canonical SMILES CACTVS 3.341 Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[N@@]2CCc3cc(ccc3[C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C5)O

IUPAC InChI

InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1

IUPAC InChI key

ZGHFWBDHZZKWSI-LITSAYRRSA-N
AEJ

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-14

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned