BioLiP

PDB

BioLiP

PDB CCD ID:

TBQ

Number of entries in BioLiP:

Chemical formula:

C16 H22 Cl N3 O

InChI:

InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1

InChIKey:

PXMNMQRDXWABCY-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O
CACTVS 3.385	CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn2cncn2
OpenEye OEToolkits 2.0.4	CC(C)(C)[C@](CCc1ccc(cc1)Cl)(Cn2cncn2)O
CACTVS 3.385	CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2

Name:

(3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;
(R)-tebuconazole

ZINC:

ZINC000000388873

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).