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- ChemComp-LH2: 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: LH2
NameName: 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide

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Chemical information

Composition
Formula: C16H18BN3O2 / Number of atoms: 40 / Formula weight: 295.144 / Formal charge: 0
Others

6skd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LH2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SKD
History
Create componentAug 15, 2019
Initial releaseSep 25, 2019
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

CACTVS 3.385NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1
OpenEye OEToolkits 2.0.7B1(c2ccccc2CC(O1)CNc3ccc(cc3)C(=N)N)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)NC[C@@H]2Cc3ccccc3B(O2)O)/N

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InChI

InChI 1.03InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1

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InChIKey

InChI 1.03GGBMYYYFHLXGRH-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-6skd:
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A

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