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- ChemComp-AEJ: (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: AEJ
NameName: (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

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Chemical information

Composition
Formula: C29H33N3O / Number of atoms: 66 / Formula weight: 439.592 / Formal charge: 0
Others

1xqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AEJ / Model coordinates PDB-ID: 1XQC
History
Create componentOct 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(N4CC5N(CC4)CCCC5)cc6
CACTVS 3.341Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[CH]6C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)[N@@]2CCc3cc(ccc3[C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C5)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZGHFWBDHZZKWSI-LITSAYRRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1xqc:
X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution

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