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- ChemComp-T4F: (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~... -

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Basic information

EntryDatabase: PDB chemical components / ID: T4F
NameName: (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta
Synonyms: tafCPB

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Chemical information

Composition
Formula: C25H46N4O5S / Number of atoms: 81 / Formula weight: 514.722 / Formal charge: 0
Others

5lyi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T4F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LYI
History
Create componentSep 28, 2016
Initial releaseOct 26, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 3.385CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)N[S](=O)(=O)N[CH](CCCCN)C(O)=O
OpenEye OEToolkits 2.0.6CC1(C2CCC1(C(C2)NC(=O)C(CC3CCCCC3)NS(=O)(=O)NC(CCCCN)C(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H](CCCCN)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[C@H](CC3CCCCC3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H46N4O5S/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21+,25+/m1/s1

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InChIKey

InChI 1.03IQHARPQKKWCGEY-PHGOAHNDSA-N

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PDB entries

Showing all 1 items

PDB-5lyi:
Crystal structure of 1 in complex with tafCPB

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