BioLiP

PDB

BioLiP

PDB CCD ID:

NGX

Number of entries in BioLiP:

Chemical formula:

C11 H12 Cl N3 O

InChI:

InChI=1S/C11H12ClN3O/c12-10-3-1-2-9(4-10)5-11(16)6-15-8-13-7-14-15/h1-4,7-8,11,16H,5-6H2/t11-/m0/s1

InChIKey:

PZYJRCQIDAUQHX-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)C[C@@H](Cn2cncn2)O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(Cn2cncn2)O
CACTVS 3.385	O[CH](Cn1cncn1)Cc2cccc(Cl)c2
CACTVS 3.385	O[C@H](Cn1cncn1)Cc2cccc(Cl)c2
ACDLabs 12.01	OC(Cc1cccc(Cl)c1)Cn1cncn1

Name:

(2S)-1-(3-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

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).