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- ChemComp-BVY: (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BVY
NameName: (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

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Chemical information

Composition
Formula: C19H24FN5OS / Number of atoms: 51 / Formula weight: 389.49 / Formal charge: 0
Others

6aqq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AQQ
History
Create componentAug 28, 2017
Initial releaseFeb 7, 2018
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

ACDLabs 12.01C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O
CACTVS 3.385Fc1cccc(Cn2cc(CCCCC[CH]3SC[CH]4NC(=O)N[CH]34)nn2)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)Cn2cc(nn2)CCCCCC3C4C(CS3)NC(=O)N4

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)Cn2cc(nn2)CCCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4

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InChI

InChI 1.03InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03RJRZSEAZACQQJO-BZSNNMDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
OpenEye OEToolkits 2.0.6(3~{a}~{S},4~{S},6~{a}~{R})-4-[5-[1-[(3-fluorophenyl)methyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one

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PDB entries

Showing all 1 items

PDB-6aqq:
Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor

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