BioLiP

PDB

BioLiP

PDB CCD ID:

IZX

Number of entries in BioLiP:

Chemical formula:

C24 H20 N4 O2 S

InChI:

InChI=1S/C24H20N4O2S/c25-22(26)20-14-17-18(12-7-13-19(17)31-20)29-21(15-8-3-1-4-9-15)24-27-23(28-30-24)16-10-5-2-6-11-16/h1-14,21-22H,25-26H2/t21-/m1/s1

InChIKey:

VBSNODZWDZSFEZ-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.352	NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c5ccccc5)c2c1
OpenEye OEToolkits 1.7.0	c1ccc(cc1)c2nc(on2)[C@@H](c3ccccc3)Oc4cccc5c4cc(s5)C(N)N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)c2nc(on2)C(c3ccccc3)Oc4cccc5c4cc(s5)C(N)N
CACTVS 3.352	NC(N)c1sc2cccc(O[C@@H](c3onc(n3)c4ccccc4)c5ccccc5)c2c1

Name:

1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine

ZINC:

ZINC000058661034

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).