BioLiP

PDB

BioLiP

PDB CCD ID:

LF6

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O S

InChI:

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:

QUKZXHGECCPEIZ-JGVFFNPUSA-N

SMILES:

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

Name:

{(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol

ZINC:

ZINC000195531027

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).