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- ChemComp-U49: (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U49
NameName: (20S)-19,20,21,22-tetrahydro-19-oxo-5H-18,20-ethano-12,14-etheno-6,10-metheno-18H-benz[D]imidazo[4,3-K][1,6,9,12]oxatri
Synonyms: COMPOUND 49

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Chemical information

Composition
Formula: C26H21N5O2 / Number of atoms: 54 / Formula weight: 435.477 / Formal charge: 0
Others

1ld8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U49 / Model coordinates PDB-ID: 1LD8
History
Create componentApr 25, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6
CACTVS 3.341O=C1[CH]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N

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SMILES CANONICAL

CACTVS 3.341O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N

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InChI

InChI 1.03InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1

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InChIKey

InChI 1.03USPFJPDEADLGIG-HSZRJFAPSA-N

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PDB entries

Showing all 1 items

PDB-1ld8:
Co-crystal structure of Human Farnesyltransferase with farnesyldiphosphate and inhibitor compound 49

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