BioLiP

PDB

BioLiP

PDB CCD ID:

ZSO

Number of entries in BioLiP:

Chemical formula:

C19 H20 F N3 O

InChI:

InChI=1S/C19H20FN3O/c20-16-3-1-13(2-4-16)18-7-8-21-10-15(18)12-24-17-5-6-19-14(9-17)11-22-23-19/h1-6,9,11,15,18,21H,7-8,10,12H2,(H,22,23)/t15-,18-/m0/s1

InChIKey:

ICFQMYOLILBYFP-YJBOKZPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2CCNCC2COc3ccc4c(c3)c[nH]n4)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)c[nH]n4)F
ACDLabs 12.01	Fc4ccc(C1CCNCC1COc3cc2cnnc2cc3)cc4
CACTVS 3.385	Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4n[nH]cc4c3
CACTVS 3.385	Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4n[nH]cc4c3

Name:

5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole

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).