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- ChemComp-LLR: (~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydra... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLR
NameName: (~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol

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Chemical information

Composition
Formula: C12H21BrN4S / Number of atoms: 39 / Formula weight: 333.291 / Formal charge: 0
Others

8hid

Type: non-polymer / PDB classification: HETAIN / Three letter code: LLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HID
History
Create componentNov 25, 2022
Initial releaseOct 4, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCN(CC)c1ccc(CNN[CH](N)S)cc1Br
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc(cc1Br)CNNC(N)S

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1ccc(CNN[C@H](N)S)cc1Br
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc(cc1Br)CNN[C@H](N)S

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InChI

InChI 1.06InChI=1S/C12H21BrN4S/c1-3-17(4-2)11-6-5-9(7-10(11)13)8-15-16-12(14)18/h5-7,12,15-16,18H,3-4,8,14H2,1-2H3/t12-/m0/s1

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InChIKey

InChI 1.06RUDWDGHIPWUJQP-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-8hid:
HUMAN ERYTHROCYTE CATALSE COMPLEXED WITH BT-Br

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