BioLiP

PDB

BioLiP

PDB CCD ID:

WID

Number of entries in BioLiP:

Chemical formula:

C20 H19 F N6 O2

InChI:

InChI=1S/C20H19FN6O2/c21-17-9-14(18-5-7-24-25-18)10-23-20(17)29-16-3-1-13(2-4-16)19-6-8-27(26-19)11-15(22)12-28/h1-10,15,28H,11-12,22H2,(H,24,25)/t15-/m0/s1

InChIKey:

NQHGXSVGARINPB-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F
CACTVS 3.385	N[C@H](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F
CACTVS 3.385	N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2

Name:

(2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-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).