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- ChemComp-K0T: (2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: K0T
NameName: (2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid

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Chemical information

Composition
Formula: C34H45N7O6S / Number of atoms: 93 / Formula weight: 679.829 / Formal charge: 0
Others

6rcy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RCY
History
Create componentApr 12, 2019
Initial releaseMay 13, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[CH]3C(=O)N[CH](CCc4ccccc4)C(=O)N[CH](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.7CN(C)c1cccc2c1cccc2S(=O)(=O)N3CCCCC3C(=O)NC(CCc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c3cccc4c3cccc4N(C)C

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InChI

InChI 1.03InChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1

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InChIKey

InChI 1.03MKNCAFDCRIGOAN-YCVJPRETSA-N

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PDB entries

Showing all 1 items

PDB-6rcy:
CRYSTAL STRUCTURE OF FK1 DOMAIN OF FKBP52 IN COMPLEX WITH A BIO-INSPIRED HYBRID FLUORESCENT LIGAND

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