BioLiP

PDB

BioLiP

PDB CCD ID:

WSL

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl F N6 O2

InChI:

InChI=1S/C15H14ClFN6O2/c16-10-5-13(17)15(19-6-10)25-12-3-1-9(2-4-12)14-20-22-23(21-14)7-11(18)8-24/h1-6,11,24H,7-8,18H2/t11-/m0/s1

InChIKey:

VPYZGXYQYYTKOV-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2nnn(n2)CC(CO)N)Oc3c(cc(cn3)Cl)F
CACTVS 3.385	N[CH](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2nnn(n2)C[C@@H](CO)N)Oc3c(cc(cn3)Cl)F

Name:

(2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-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).