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- ChemComp-O7T: deltarasin -

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Basic information

EntryDatabase: PDB chemical components / ID: O7T
NameName: deltarasin
Synonyms: 2-phenyl-1-[(1~{S})-2-[4-[1-(phenylmethyl)benzimidazol-2-yl]phenoxy]-1-piperidin-4-yl-ethyl]benzimidazole

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Chemical information

Composition
Formula: C40H37N5O / Number of atoms: 83 / Formula weight: 603.755 / Formal charge: 0
Others

6y3f
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: O7T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y3F
History
Create componentFeb 18, 2020
Modify synonymsJun 5, 2020
Initial releaseJun 8, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C1CC(CCN1)[CH](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7nc6c8ccccc8
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c3ccccc3nc2c4ccc(cc4)OCC(C5CCNCC5)n6c7ccccc7nc6c8ccccc8

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SMILES CANONICAL

CACTVS 3.385C1CC(CCN1)[C@@H](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7nc6c8ccccc8
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c3ccccc3nc2c4ccc(cc4)OC[C@H](C5CCNCC5)n6c7ccccc7nc6c8ccccc8

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InChI

InChI 1.03InChI=1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2/t38-/m1/s1

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InChIKey

InChI 1.03LTZKEDSUXKTTTC-KXQOOQHDSA-N

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PDB entries

Showing all 1 items

PDB-7pae:
The crystal structure of Deltarasin in complex with PDE6D

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