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- ChemComp-H9V: (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fl... -

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Basic information

EntryDatabase: PDB chemical components / ID: H9V
NameName: (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile

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Chemical information

Composition
Formula: C17H12ClF3N2 / Number of atoms: 35 / Formula weight: 336.739 / Formal charge: 0
Others

6du1
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DU1
History
Create componentJun 20, 2018
Initial releaseJul 4, 2018
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 12.01c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
CACTVS 3.385FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF

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SMILES CANONICAL

CACTVS 3.385FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF

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InChI

InChI 1.03InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1

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InChIKey

InChI 1.03XHUZEPHBFHVYMY-YQQAZPJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
OpenEye OEToolkits 2.0.6(2~{R},3~{S},4~{R})-3-[4-[4-chloranyl-2,6-bis(fluoranyl)phenyl]phenyl]-4-(fluoranylmethyl)azetidine-2-carbonitrile

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PDB entries

Showing all 2 items

PDB-6uap:
Crystal structure of tryptophan synthase from M. tuberculosis - open form with BRD6309 bound

PDB-6ub9:
Crystal structure of tryptophan synthase from M. tuberculosis - AMINOACRYLATE- AND BRD6309-BOUND FORM

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