ChemComp-LF6: {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cy...

Basic information

• Entry: Database: PDB chemical components / ID: LF6
• Name: Name: {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol

Chemical information

Composition

Formula: C₉H₁₅N₃OS / Number of atoms: 29 / Formula weight: 213.3 / Formal charge: 0

Others

5skw

Type: non-polymer / PDB classification: HETAIN / Three letter code: LF6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKW

History

Create component	Mar 4, 2022
Initial release	Mar 16, 2022

• External links: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CC1=N\C(=N\C2CCCC2CO)SN1
• CACTVS 3.385: CC1=NC(SN1)=N[CH]2CCC[CH]2CO
• OpenEye OEToolkits 2.0.7: CC1=NC(=NC2CCCC2CO)SN1

SMILES CANONICAL

• CACTVS 3.385: CC1=NC(SN1)=N[C@@H]2CCC[C@H]2CO
• OpenEye OEToolkits 2.0.7: CC1=N/C(=N/[C@@H]2CCC[C@H]2CO)/SN1

InChI

• InChI 1.03: InChI=1S/C9H15N3OS/c1-6-10-9(14-12-6)11-8-4-2-3-7(8)5-13/h7-8,13H,2-5H2,1H3,(H,10,11,12)/t7-,8+/m0/s1

InChIKey

• InChI 1.03: QUKZXHGECCPEIZ-JGVFFNPUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol
• OpenEye OEToolkits 2.0.7: [(1~{R},2~{R})-2-[(~{Z})-(3-methyl-2~{H}-1,2,4-thiadiazol-5-ylidene)amino]cyclopentyl]methanol

PDB entries

Showing all 2 items

PDB-5skw:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1272494722

PDB-7h6z:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1272494722 (CHIKV_MacB-x0406)