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- ChemComp-U66: (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: U66
NameName: (20S)-19,20,22,23-tetrahydro-19-oxo-5H,21H-18,20-ethano-12,14-etheno-6,10-methenobenz[D]imidazo[4,3-L][1,6,9,13]oxatria
Synonyms: COMPOUND 66

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Chemical information

Composition
Formula: C27H27N5O2 / Number of atoms: 61 / Formula weight: 453.536 / Formal charge: 0
Others

1ld7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U66 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1LD7
History
Create componentApr 24, 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)Cn2cncc2CCNC3CC4)ccc5ccc6
CACTVS 3.341O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]5C#N)Cn6cncc6CCN2)cc34
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N

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SMILES CANONICAL

CACTVS 3.341O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(=CC[C@@H]5C#N)Cn6cncc6CCN2)cc34
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N

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InChI

InChI 1.03InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1

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InChIKey

InChI 1.03GBEQWWUQNVMGMR-LLHWJCAFSA-N

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PDB entries

Showing all 1 items

PDB-1ld7:
Co-crystal structure of Human Farnesyltransferase with farnesyldiphosphate and inhibitor compound 66

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