BioLiP

PDB

BioLiP

PDB CCD ID:

RZE

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl F N6 O3

InChI:

InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m0/s1

InChIKey:

ZEGMEJVULDALSH-NSHDSACASA-N

SMILES:

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

Name:

(3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid

ChEMBL:

CHEMBL4852381

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).