BioLiP

PDB

BioLiP

PDB CCD ID:

BT7

Number of entries in BioLiP:

Chemical formula:

C10 H16 F2 N2 O

InChI:

InChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1

InChIKey:

LKTXIVWHOJXFEW-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)n1cc(cn1)[CH](O)C(F)F
CACTVS 3.385	CCC(CC)n1cc(cn1)[C@H](O)C(F)F
OpenEye OEToolkits 2.0.6	CCC(CC)n1cc(cn1)C(C(F)F)O
OpenEye OEToolkits 2.0.6	CCC(CC)n1cc(cn1)[C@@H](C(F)F)O
ACDLabs 12.01	n1n(C(CC)CC)cc(C(C(F)F)O)c1

Name:

(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-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).