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- ChemComp-Q4P: [(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fl... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4P
NameName: [(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone

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Chemical information

Composition
Formula: C20H14ClFN2O2 / Number of atoms: 40 / Formula weight: 368.789 / Formal charge: 0
Others

6udm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q4P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UDM
History
Create componentSep 20, 2019
Initial releaseSep 23, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23)occ4)=O)n5
CACTVS 3.385Fc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c3ccc5occc45
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)cc([nH]2)C(=O)N3CC(c4c3ccc5c4cco5)CCl

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5occc45
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)cc([nH]2)C(=O)N3C[C@H](c4c3ccc5c4cco5)CCl

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InChI

InChI 1.03InChI=1S/C20H14ClFN2O2/c21-9-12-10-24(17-3-4-18-14(19(12)17)5-6-26-18)20(25)16-8-11-7-13(22)1-2-15(11)23-16/h1-8,12,23H,9-10H2/t12-/m1/s1

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InChIKey

InChI 1.03ATYWMISRLWKSNW-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone
OpenEye OEToolkits 2.0.7[(8~{S})-8-(chloromethyl)-7,8-dihydrofuro[3,2-e]indol-6-yl]-(5-fluoranyl-1~{H}-indol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-6udm:
Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2726

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